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3-methylaminoisocamphane

AlkaPlorer ID: AK412611

Synonym: None

IUPAC Name: N,2,3,3-tetramethylbicyclo[2.2.1]heptan-2-amine

Structure

SMILES: CNC1(C)C2CCC(C2)C1(C)C

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InChI: InChI=1S/C11H21N/c1-10(2)8-5-6-9(7-8)11(10,3)12-4/h8-9,12H,5-7H2,1-4H3

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InChIKey: IMYZQPCYWPFTAG-UHFFFAOYSA-N

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Properties Information

Molecule Weight: 167.296

TPSA？: 12.03

MolLogP？: 2.4206000000000003

Number of H-Donors: 1

Number of H-Acceptors: 1

RingCount: 2

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens Adenosine A1 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Adenosine A2a receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Adenosine A3 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-1a adrenergic receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2a adrenergic receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2b adrenergic receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2c adrenergic receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens ATPase family AAA domain-containing protein 5 Potency 16353.5 nM None
Homo sapiens Beta-1 adrenergic receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Beta-2 adrenergic receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Bile salt export pump AC50 300000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Bradykinin B2 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cannabinoid CB1 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cerebroside-sulfatase Potency 8492.1 nM None
Homo sapiens Cholecystokinin A receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cyclooxygenase-2 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cytochrome P450 1A2 AC50 nan None None
Homo sapiens Cytochrome P450 1A2 Inhibition nan % 10.1021/tx300075j
Homo sapiens Cytochrome P450 2C19 AC50 nan None None
Homo sapiens Cytochrome P450 2C19 Potency 39810.7 nM None
Homo sapiens Cytochrome P450 2C19 Ratio IC50 2.0 None 10.1021/tx300075j
Homo sapiens Cytochrome P450 2C9 AC50 nan None None
Homo sapiens Cytochrome P450 2C9 Inhibition nan % 10.1021/tx300075j
Homo sapiens Cytochrome P450 2D6 AC50 nan None None
Homo sapiens Cytochrome P450 2D6 Inhibition nan % 10.1021/tx300075j
Homo sapiens Cytochrome P450 3A4 AC50 25118.86 nM None
Homo sapiens Cytochrome P450 3A4 Inhibition nan % 10.1021/tx300075j
Homo sapiens Cytochrome P450 3A4 Potency 25118.9 nM None
Homo sapiens Delta opioid receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D1 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D2 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D3 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine transporter AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Equilibrative nucleoside transporter 1 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Estrogen receptor alpha AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Ghrelin receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Glucocorticoid receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens HERG AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histamine H1 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histamine H2 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Homo sapiens DILI_Concern nan None 10.1016/j.drudis.2016.02.015
Homo sapiens Homo sapiens DILI_severity_class 0.0 None 10.1016/j.drudis.2016.02.015
Homo sapiens Kappa opioid receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Liver microsomes Activity nan None 10.1021/tx300075j
Homo sapiens Liver microsomes Stability nan % 10.1021/tx300075j
Homo sapiens Melanocortin receptor 3 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Melanocortin receptor 4 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Monoamine oxidase A AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Motilin receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Mu opioid receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M1 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M2 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M3 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscle-type nicotinic acetylcholine receptor EC50 30000.0 nM 10.1021/jm970377o
Homo sapiens Neuronal acetylcholine receptor; alpha2/beta4 IC50 3100.0 nM 10.1021/jm040219e
Homo sapiens Neuronal acetylcholine receptor; alpha2/beta4 IC50 16000.0 nM 10.1021/jm040219e
Homo sapiens Neuronal acetylcholine receptor; alpha3/beta2 IC50 280.0 nM 10.1021/jm040219e
Homo sapiens Neuronal acetylcholine receptor; alpha3/beta4 IC50 100.0 nM 10.1016/j.bmcl.2004.05.001
Homo sapiens Neuronal acetylcholine receptor; alpha3/beta4 IC50 700.0 nM 10.1016/j.bmc.2013.03.082
Homo sapiens Neuronal acetylcholine receptor; alpha3/beta4 IC50 1400.0 nM 10.1021/jm040219e
Homo sapiens Neuronal acetylcholine receptor; alpha3/beta4 IC50 3400.0 nM 10.1021/jm040219e
Homo sapiens Neuronal acetylcholine receptor; alpha3/beta4 IC50 3800.0 nM 10.1021/jm040219e
Homo sapiens Neuronal acetylcholine receptor; alpha3/beta4 Inhibition 88.3 % 10.1021/np3007414
Homo sapiens Neuronal acetylcholine receptor; alpha4/beta2 Concentration 0.78 uM 10.1021/jm040219e
Homo sapiens Neuronal acetylcholine receptor; alpha4/beta2 IC50 600.0 nM 10.1016/j.bmc.2013.03.082
Homo sapiens Neuronal acetylcholine receptor; alpha4/beta2 Inhibition 91.8 % 10.1021/np3007414
Homo sapiens Neuronal acetylcholine receptor; alpha4/beta4 Concentration 0.56 uM 10.1021/jm040219e
Homo sapiens Neuronal acetylcholine receptor; alpha4/beta4 Concentration 1.2 uM 10.1021/jm040219e
Homo sapiens Neuronal acetylcholine receptor; alpha4/beta4 Concentration 3.1 uM 10.1021/jm040219e
Homo sapiens Neuronal acetylcholine receptor protein alpha-4 subunit AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Neuronal acetylcholine receptor protein alpha-7 subunit IC50 1800.0 nM 10.1021/jm970377o
Homo sapiens Neuronal acetylcholine receptor protein alpha-7 subunit IC50 12300.0 nM 10.1021/jm040219e
Homo sapiens Neuropeptide Y receptor type 1 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Norepinephrine transporter AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Nuclear factor NF-kappa-B p105 subunit Potency 3162.3 nM None
Homo sapiens Phosphodiesterase 3A AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Phosphodiesterase 4D AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Pregnane X receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Prelamin-A/C Potency 11220.2 nM None
Homo sapiens Progesterone receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Pyruvate kinase isozymes M1/M2 Potency 10.0 nM None
Homo sapiens Regulator of G-protein signaling 4 Potency 1337.1 nM None
Homo sapiens Serotonin 1a (5-HT1a) receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2a (5-HT2a) receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2b (5-HT2b) receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2c (5-HT2c) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 3a (5-HT3a) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin transporter AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Sphingomyelin phosphodiesterase Activity 112.1 % 10.1021/jm070524a
Homo sapiens Thrombopoietin Potency 10000.0 nM None
Homo sapiens Thromboxane A2 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Type-1 angiotensin II receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Vasopressin V1a receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Vasopressin V2 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Musca domestica Nicotinic acetylcholine receptor alpha 5 subunit Ki 1000000.0 nM 10.1584/jpestics.17.4_231
Mus musculus Mus musculus Relative potency 1.0 None 10.1021/jm00107a019
Mus musculus Mus musculus Relative potency 1.4 None 10.1021/jm00107a019
Mus musculus Mus musculus Relative potency 3.0 None 10.1021/jm00107a019
Plasmodium falciparum Plasmodium falciparum Accumulation coefficient 45.0 None 10.1021/jm011046l
Plasmodium falciparum Plasmodium falciparum IC50 6000.0 nM 10.1021/jm011046l
Plasmodium falciparum Plasmodium falciparum IC50 91400.0 nM 10.1021/jm011046l
Plasmodium falciparum Plasmodium falciparum Potency 6012.0 nM None
Plasmodium falciparum Plasmodium falciparum Reversal 15.0 % 10.1021/jm011046l
Rattus norvegicus Androgen Receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Cyclooxygenase-1 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus GABA receptor alpha-1 subunit AC50 10000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Glutamate (NMDA) receptor subunit zeta 1 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Neuronal acetylcholine receptor EC50 200.0 nM 10.1021/jm970377o
Rattus norvegicus Neuronal acetylcholine receptor Enhancement 20.0 % 10.1021/jm00147a021
Rattus norvegicus Neuronal acetylcholine receptor Mean enhancement of binding 16.4 None 10.1021/jm00147a021
Rattus norvegicus Rattus norvegicus HI 110.0 None 10.1021/jm00182a021
Rattus norvegicus Voltage-gated L-type calcium channel alpha-1C subunit AC50 10000.0 nM 10.1038/s41467-023-40064-9
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 16.11 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Hit score 0.1041 None 10.1101/2020.04.21.054387
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 19952.62 nM 10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 20000.0 nM 10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 0.56 % 10.6019/CHEMBL4495565
Torpedo californica Acetylcholine receptor protein alpha chain IC50 596.0 nM 10.1584/jpestics.20.49
Torpedo californica Acetylcholine receptor protein alpha chain IC50 24700.0 nM 10.1584/jpestics.20.49
Torpedo californica Acetylcholine receptor protein alpha chain IC50 1000000.0 nM 10.1584/jpestics.20.49
Torpedo californica Acetylcholine receptor protein alpha chain Inhibition 0.0 % 10.1584/jpestics.20.49
None Hepatotoxicity HepSE_bilirubinemia 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_cholecystitis 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_cholelithiasis 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_cirrhosis 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_Combined Scores 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_elevated liver function tests 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_hepatic failure 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_hepatic necrosis 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_hepatitis 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_hepatomegaly 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_jaundice 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_liver disease 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_liver fatty 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_liver function tests abnormal 0.0 None 10.1371/journal.pcbi.1002310
None No relevant target LogD -0.4 None 10.1021/jm011046l
None No relevant target LogD7.4 -0.84 None 10.6019/CHEMBL3301361
None No relevant target LogP 2.13 None 10.1021/jm011046l
None No relevant target LogP 3.53 None 10.1021/jm00107a019
None No relevant target pKa 10.97 None 10.1021/jm011046l
None No relevant target pKa 11.2 None 10.1021/jm070524a
None Unchecked Ac50 1.778 uM None
None Unchecked Ac50 4.467 uM None
None Unchecked Ac50 22.39 uM None
None Unchecked Ac50 28.18 uM None
None Unchecked Ac50 35.48 uM None
None Unchecked Ac50 39.81 uM None
None Unchecked AC50 1778.3 nM None
None Unchecked AC50 4466.8 nM None
None Unchecked AC50 22390.0 nM None
None Unchecked AC50 28183.8 nM None
None Unchecked AC50 35481.3 nM None
None Unchecked AC50 39810.7 nM None
None Unchecked IC50 300.0 nM 10.1016/j.ejmech.2015.06.039
None Unchecked IC50 8980.0 nM 10.1584/jpestics.20.57
None Unchecked IC50 346000.0 nM 10.1584/jpestics.20.57
None Unchecked Imax 91.0 % 10.1016/j.bmc.2009.05.010
None Unchecked Ki 453000.0 nM 10.1584/jpestics.17.4_231
None Unchecked Potency 1834.9 nM None

Metabolism Information