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Debromohymenialdisine

AlkaPlorer ID: AK318727

Synonym: None

IUPAC Name: (4Z)-4-(2-amino-5-oxo-1H-imidazol-4-ylidene)-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one

Structure

SMILES: N=C1N=C(O)/C(=C2\CCN=C(O)C3=C2C=CN3)N1

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InChI: InChI=1S/C11H11N5O2/c12-11-15-8(10(18)16-11)6-2-4-14-9(17)7-5(6)1-3-13-7/h1,3,13H,2,4H2,(H,14,17)(H3,12,15,16,18)/b8-6-

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InChIKey: JYRJOQGKGMHTOO-VURMDHGXSA-N

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Properties Information

Molecule Weight: 245.242

TPSA？: 116.85

MolLogP？: 0.92857

Number of H-Donors: 5

Number of H-Acceptors: 2

RingCount: 3

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens 3-phosphoinositide dependent protein kinase-1 Thermal melting change 0.0 degrees C 10.1073/pnas.0708800104
Homo sapiens A498 ED50 24.7 ug ml-1 10.1021/np9606106
Homo sapiens AMP-activated protein kinase, alpha-2 subunit Thermal melting change -0.5 degrees C 10.1073/pnas.0708800104
Homo sapiens Caco-2 IC50 10000.0 nM 10.1021/jm0102856
Homo sapiens CaM kinase I delta Thermal melting change 0.0 degrees C 10.1073/pnas.0708800104
Homo sapiens CaM kinase I gamma Thermal melting change 0.2 degrees C 10.1073/pnas.0708800104
Homo sapiens CaM kinase II alpha Thermal melting change 0.1 degrees C 10.1073/pnas.0708800104
Homo sapiens CaM kinase II beta Thermal melting change 0.7 degrees C 10.1073/pnas.0708800104
Homo sapiens CaM kinase II delta Thermal melting change 0.1 degrees C 10.1073/pnas.0708800104
Homo sapiens CaM kinase II gamma Thermal melting change 0.3 degrees C 10.1073/pnas.0708800104
Homo sapiens CaM kinase IV Thermal melting change 0.0 degrees C 10.1073/pnas.0708800104
Homo sapiens CaM-kinase kinase beta Thermal melting change 1.4 degrees C 10.1073/pnas.0708800104
Homo sapiens cAMP-dependent protein kinase alpha-catalytic subunit Thermal melting change 0.0 degrees C 10.1073/pnas.0708800104
Homo sapiens Casein kinase I delta IC50 nan nM 10.1016/j.bmcl.2004.05.079
Homo sapiens Casein kinase I gamma 1 Thermal melting change 3.6 degrees C 10.1073/pnas.0708800104
Homo sapiens Casein kinase I gamma 2 Thermal melting change 3.5 degrees C 10.1073/pnas.0708800104
Homo sapiens Casein kinase II alpha IC50 nan nM 10.1016/j.bmcl.2004.05.079
Homo sapiens Casein kinase I isoform gamma-3 Thermal melting change 2.4 degrees C 10.1073/pnas.0708800104
Homo sapiens Cyclin-dependent kinase 1/cyclin B IC50 250.0 nM 10.1016/j.ejmech.2021.113445
Homo sapiens Cyclin-dependent kinase 2 Thermal melting change 0.7 degrees C 10.1073/pnas.0708800104
Homo sapiens Cyclin-dependent kinase 5/CDK5 activator 1 IC50 112.0 nM 10.1016/j.ejmech.2021.113445
Homo sapiens Cyclin-dependent kinase 6 Thermal melting change 0.6 degrees C 10.1073/pnas.0708800104
Homo sapiens Cyclin-dependent kinase-like 1 Thermal melting change 0.3 degrees C 10.1073/pnas.0708800104
Homo sapiens Death-associated protein kinase 3 Thermal melting change 5.2 degrees C 10.1073/pnas.0708800104
Homo sapiens Dual specificity mitogen-activated protein kinase kinase 1 IC50 820.0 nM 10.1016/j.ejmech.2021.113445
Homo sapiens Dual specificity mitogen-activated protein kinase kinase 1 IC50 2500.0 nM 10.1021/jm0102856
Homo sapiens Dual specificity mitogen-activated protein kinase kinase 2 Thermal melting change 0.4 degrees C 10.1073/pnas.0708800104
Homo sapiens Dual specificity mitogen-activated protein kinase kinase 6 Thermal melting change 0.3 degrees C 10.1073/pnas.0708800104
Homo sapiens Dual specificity protein kinase CLK2 Thermal melting change 3.7 degrees C 10.1073/pnas.0708800104
Homo sapiens Dual specificity protein kinase CLK3 Thermal melting change 4.5 degrees C 10.1073/pnas.0708800104
Homo sapiens Dual specificty protein kinase CLK1 Thermal melting change 6.0 degrees C 10.1073/pnas.0708800104
Homo sapiens Glycogen synthase kinase-3 beta Thermal melting change 5.0 degrees C 10.1073/pnas.0708800104
Homo sapiens Inactive serine/threonine-protein kinase VRK3 Thermal melting change 0.5 degrees C 10.1073/pnas.0708800104
Homo sapiens KM-20L2 ED50 8.5 ug ml-1 10.1021/np9606106
Homo sapiens LoVo IC50 10000.0 nM 10.1021/jm0102856
Homo sapiens MAP kinase ERK1 Thermal melting change 0.6 degrees C 10.1073/pnas.0708800104
Homo sapiens MAP kinase ERK2 IC50 824.0 nM 10.1016/j.bmcl.2004.05.079
Homo sapiens MAP kinase ERK2 IC50 824.0 nM 10.1021/jm0102856
Homo sapiens MAP kinase p38 beta Thermal melting change -0.4 degrees C 10.1073/pnas.0708800104
Homo sapiens MCF7 IC50 25000.0 nM 10.1073/pnas.0708800104
Homo sapiens Mitogen-activated protein kinase 6 Thermal melting change 0.3 degrees C 10.1073/pnas.0708800104
Homo sapiens Mitogen-activated protein kinase kinase kinase 5 Thermal melting change 4.6 degrees C 10.1073/pnas.0708800104
Homo sapiens MONO-MAC-6 IC50 9670.0 nM 10.1016/j.bmcl.2022.129102
Homo sapiens Myotonin-protein kinase Thermal melting change 2.3 degrees C 10.1073/pnas.0708800104
Homo sapiens NCI-H460 ED50 42.0 ug ml-1 10.1021/np9606106
Homo sapiens OVCAR-3 ED50 1.8 ug ml-1 10.1021/np9606106
Homo sapiens PDZ-binding kinase Thermal melting change -0.4 degrees C 10.1073/pnas.0708800104
Homo sapiens Protein kinase C alpha IC50 nan nM 10.1016/j.bmcl.2004.05.079
Homo sapiens Protein kinase C beta IC50 nan nM 10.1016/j.bmcl.2004.05.079
Homo sapiens Protein kinase C (PKC) IC50 10000.0 nM 10.1016/j.ejmech.2021.113445
Homo sapiens Ribosomal protein S6 kinase alpha 3 Thermal melting change 2.6 degrees C 10.1073/pnas.0708800104
Homo sapiens Ribosomal protein S6 kinase alpha 3 Thermal melting change 6.4 degrees C 10.1073/pnas.0708800104
Homo sapiens Serine/threonine-protein kinase 10 Thermal melting change 1.7 degrees C 10.1073/pnas.0708800104
Homo sapiens Serine/threonine-protein kinase 16 Thermal melting change 0.4 degrees C 10.1073/pnas.0708800104
Homo sapiens Serine/threonine-protein kinase 17A Thermal melting change 10.2 degrees C 10.1073/pnas.0708800104
Homo sapiens Serine/threonine-protein kinase 2 Thermal melting change 0.6 degrees C 10.1073/pnas.0708800104
Homo sapiens Serine/threonine-protein kinase 25 Thermal melting change 1.7 degrees C 10.1073/pnas.0708800104
Homo sapiens Serine/threonine-protein kinase 38 Thermal melting change 0.7 degrees C 10.1073/pnas.0708800104
Homo sapiens Serine/threonine-protein kinase Chk1 IC50 330.0 nM 10.1016/j.bmcl.2008.12.001
Homo sapiens Serine/threonine-protein kinase Chk1 IC50 720.0 nM 10.1016/j.ejmech.2021.113445
Homo sapiens Serine/threonine-protein kinase Chk1 IC50 725.0 nM 10.1016/j.bmc.2011.12.054
Homo sapiens Serine/threonine-protein kinase Chk1 IC50 725.0 nM 10.1016/j.bmcl.2004.05.079
Homo sapiens Serine/threonine-protein kinase Chk1 IC50 725.0 nM 10.1016/j.ejmech.2016.11.003
Homo sapiens Serine/threonine-protein kinase Chk1 IC50 725.0 nM 10.1016/j.ejmech.2021.113445
Homo sapiens Serine/threonine-protein kinase Chk1 IC50 3000.0 nM 10.1073/pnas.0708800104
Homo sapiens Serine/threonine-protein kinase Chk2 IC50 180.0 nM 10.1016/j.ejmech.2021.113445
Homo sapiens Serine/threonine-protein kinase Chk2 IC50 183.0 nM 10.1016/j.bmc.2011.12.054
Homo sapiens Serine/threonine-protein kinase Chk2 IC50 183.0 nM 10.1016/j.bmcl.2004.05.079
Homo sapiens Serine/threonine-protein kinase Chk2 IC50 183.0 nM 10.1016/j.ejmech.2016.11.003
Homo sapiens Serine/threonine-protein kinase Chk2 IC50 183.0 nM 10.1016/j.ejmech.2021.113445
Homo sapiens Serine/threonine-protein kinase Chk2 IC50 3500.0 nM 10.1073/pnas.0708800104
Homo sapiens Serine/threonine-protein kinase Chk2 Thermal melting change 1.7 degrees C 10.1073/pnas.0708800104
Homo sapiens Serine/threonine-protein kinase MST1 Thermal melting change 2.6 degrees C 10.1073/pnas.0708800104
Homo sapiens Serine/threonine-protein kinase MST4 Thermal melting change 0.7 degrees C 10.1073/pnas.0708800104
Homo sapiens Serine/threonine-protein kinase MST4 Thermal melting change 1.3 degrees C 10.1073/pnas.0708800104
Homo sapiens Serine/threonine-protein kinase NEK2 Thermal melting change 1.1 degrees C 10.1073/pnas.0708800104
Homo sapiens Serine/threonine-protein kinase NEK6 Thermal melting change -0.5 degrees C 10.1073/pnas.0708800104
Homo sapiens Serine/threonine-protein kinase OSR1 Thermal melting change 0.4 degrees C 10.1073/pnas.0708800104
Homo sapiens Serine/threonine-protein kinase PAK 4 Thermal melting change 0.9 degrees C 10.1073/pnas.0708800104
Homo sapiens Serine/threonine-protein kinase PAK6 Thermal melting change 0.1 degrees C 10.1073/pnas.0708800104
Homo sapiens Serine/threonine-protein kinase PAK7 Thermal melting change 0.2 degrees C 10.1073/pnas.0708800104
Homo sapiens Serine/threonine-protein kinase PCTAIRE-1 Thermal melting change 0.0 degrees C 10.1073/pnas.0708800104
Homo sapiens Serine/threonine-protein kinase PIM1 Thermal melting change 0.7 degrees C 10.1073/pnas.0708800104
Homo sapiens Serine/threonine-protein kinase PIM2 Thermal melting change 2.5 degrees C 10.1073/pnas.0708800104
Homo sapiens Serine/threonine-protein kinase PIM3 Thermal melting change 2.4 degrees C 10.1073/pnas.0708800104
Homo sapiens Serine/threonine-protein kinase PLK1 Thermal melting change 2.4 degrees C 10.1073/pnas.0708800104
Homo sapiens Serine/threonine-protein kinase PLK4 Thermal melting change 0.9 degrees C 10.1073/pnas.0708800104
Homo sapiens Serine/threonine-protein kinase RAF and Dual specificity mitogen-activated protein kinase kinase 1 (Raf/MEK) IC50 881.0 nM 10.1021/jm0102856
Homo sapiens Serine/threonine-protein kinase RIO2 Thermal melting change -0.3 degrees C 10.1073/pnas.0708800104
Homo sapiens Serine/threonine-protein kinase VRK1 Thermal melting change 1.3 degrees C 10.1073/pnas.0708800104
Homo sapiens Serine/threonine-protein kinase VRK2 Thermal melting change 0.7 degrees C 10.1073/pnas.0708800104
Homo sapiens SF-295 ED50 38.9 ug ml-1 10.1021/np9606106
Homo sapiens SK-MEL-5 ED50 5.7 ug ml-1 10.1021/np9606106
Homo sapiens TRAF2- and NCK-interacting kinase Thermal melting change 1.6 degrees C 10.1073/pnas.0708800104
Homo sapiens Tyrosine-protein kinase JAK1 Thermal melting change -0.2 degrees C 10.1073/pnas.0708800104
Homo sapiens Ubiquitin carboxyl-terminal hydrolase 7 Inhibition 20.0 % 10.1016/j.bmcl.2013.04.066
Mus musculus L5178Y EC50 1.8 ug.mL-1 10.1016/j.ejmech.2021.113445
Mus musculus P388 Activity 5.0 ug ml-1 10.1021/np700738k
Rattus norvegicus Rattus norvegicus Inhibition 60.0 % 10.1016/j.ejmech.2021.113445
Rattus norvegicus Rattus norvegicus Inhibition 63.0 % 10.1016/j.ejmech.2021.113445
None NON-PROTEIN TARGET IC50 2.4 ug.mL-1 10.1021/np980315g
None Unchecked IC50 110.0 nM 10.1016/j.ejmech.2021.113445
None Unchecked IC50 111.0 nM 10.1016/j.ejmech.2021.113445
None Unchecked Ratio IC50 4.0 None 10.1016/j.bmc.2011.12.054
None Unchecked Ratio IC50 4.0 None 10.1016/j.ejmech.2021.113445

Metabolism Information