Navigation

name Structure Reference Source Properties Activities Metabolism

4-(1,3-benzothiazol-2-yl)-2-methylaniline

AlkaPlorer ID: AK033397

Synonym: None

IUPAC Name: 4-(1,3-benzothiazol-2-yl)-2-methylaniline

Structure

SMILES: CC1=CC(C2=NC3=CC=CC=C3S2)=CC=C1N

copy

InChI: InChI=1S/C14H12N2S/c1-9-8-10(6-7-11(9)15)14-16-12-4-2-3-5-13(12)17-14/h2-8H,15H2,1H3

copy

InChIKey: IDBCUMFOZBUJCL-UHFFFAOYSA-N

copy

Reference

PubChem CID: 384525

CAS: 178804-04-1

NPASS: NPC161108

COCONUT: CNP0302065

Properties Information

Molecule Weight: 240.331

TPSA？: 38.91

MolLogP？: 3.853920000000002

Number of H-Donors: 1

Number of H-Acceptors: 3

RingCount: 3

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Bacillus subtilis (strain 168) ATP-dependent Clp protease proteolytic subunit Potency 1258.9 nM None
Homo sapiens 1-acylglycerol-3-phosphate O-acyltransferase beta IC50 40000.0 nM 10.1016/j.bmcl.2004.01.023
Homo sapiens 786-0 GI50 57809.6 nM None
Homo sapiens 786-0 GI50 100000.0 nM 10.1021/jm990104o
Homo sapiens A498 GI50 4335.11 nM None
Homo sapiens A498 GI50 42657.95 nM 10.1021/jm990104o
Homo sapiens A549 GI50 28840.32 nM 10.1021/jm990104o
Homo sapiens A549 GI50 32809.53 nM None
Homo sapiens ACHN GI50 45394.16 nM None
Homo sapiens ACHN GI50 51286.14 nM 10.1021/jm990104o
Homo sapiens BT-549 GI50 48305.88 nM None
Homo sapiens BT-549 GI50 66069.34 nM 10.1021/jm990104o
Homo sapiens CAKI-1 GI50 43651.58 nM None
Homo sapiens CCRF-CEM GI50 6456.54 nM 10.1021/jm990104o
Homo sapiens CCRF-CEM GI50 9440.61 nM None
Homo sapiens Chromobox protein homolog 1 Potency 79432.8 nM None
Homo sapiens COLO 205 GI50 40738.03 nM None
Homo sapiens COLO 205 GI50 51286.14 nM 10.1021/jm990104o
Homo sapiens DU-145 GI50 46558.61 nM None
Homo sapiens DU-145 GI50 61659.5 nM 10.1021/jm990104o
Homo sapiens EKVX GI50 26607.25 nM None
Homo sapiens EKVX GI50 34673.69 nM 10.1021/jm990104o
Homo sapiens Geminin Potency 18356.4 nM None
Homo sapiens Geminin Potency 20596.2 nM None
Homo sapiens Glucagon-like peptide 1 receptor Potency 7943.3 nM None
Homo sapiens GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 Potency 22387.2 nM None
Homo sapiens HCC 2998 GI50 251.19 nM 10.1021/jm990104o
Homo sapiens HCC 2998 GI50 5984.12 nM None
Homo sapiens HCC 2998 GI50 100000.0 nM 10.1021/jm050942k
Homo sapiens HCC 2998 GI50 nan nM 10.1021/jm001104n
Homo sapiens HCT-116 GI50 43651.58 nM 10.1021/jm990104o
Homo sapiens HCT-116 GI50 46665.94 nM None
Homo sapiens HCT-15 GI50 42266.86 nM None
Homo sapiens HCT-15 GI50 47863.01 nM 10.1021/jm990104o
Homo sapiens HEK293 Potency 3548.1 nM None
Homo sapiens HL-60 GI50 8709.64 nM 10.1021/jm990104o
Homo sapiens HL-60 GI50 15739.83 nM None
Homo sapiens Homo sapiens Growth inhibition nan None 10.1021/jm981076x
Homo sapiens Homo sapiens Mean IC70 6.9 ug ml-1 10.1021/jm981076x
Homo sapiens HOP-62 GI50 49888.45 nM None
Homo sapiens HOP-62 GI50 100000.0 nM 10.1021/jm990104o
Homo sapiens HOP-92 GI50 100000.0 nM None
Homo sapiens Hs-578T GI50 100000.0 nM 10.1021/jm990104o
Homo sapiens Hs-578T GI50 100000.0 nM None
Homo sapiens HT-29 GI50 29512.09 nM 10.1021/jm990104o
Homo sapiens HT-29 GI50 40271.7 nM None
Homo sapiens IGROV-1 GI50 21.88 nM None
Homo sapiens IGROV-1 GI50 42.66 nM 10.1021/jm990104o
Homo sapiens Importin subunit beta-1/Snurportin-1 Potency 44668.4 nM None
Homo sapiens K562 GI50 38815.04 nM None
Homo sapiens K562 GI50 60255.96 nM 10.1021/jm990104o
Homo sapiens KM12 GI50 42461.96 nM None
Homo sapiens KM12 GI50 100000.0 nM 10.1021/jm050942k
Homo sapiens KM12 GI50 100000.0 nM 10.1021/jm990104o
Homo sapiens LOX IMVI GI50 31622.78 nM None
Homo sapiens LOX IMVI GI50 37153.52 nM 10.1021/jm990104o
Homo sapiens LXR-beta EC50 67649.0 nM None
Homo sapiens LXR-beta IC50 67649.0 nM None
Homo sapiens Lysine-specific demethylase 4A Potency 89125.1 nM None
Homo sapiens M14 GI50 36812.9 nM None
Homo sapiens M14 GI50 57543.99 nM 10.1021/jm990104o
Homo sapiens Malme-3M GI50 64268.77 nM None
Homo sapiens Malme-3M GI50 100000.0 nM 10.1021/jm990104o
Homo sapiens MCF7 GI50 0.1 nM 10.1021/jm050942k
Homo sapiens MCF7 GI50 10.0 nM 10.1021/jm001104n
Homo sapiens MCF7 GI50 13.3 nM None
Homo sapiens MCF7 GI50 31.62 nM 10.1021/jm990104o
Homo sapiens MCF7 IC50 1.0 nM 10.1021/jm981076x
Homo sapiens MCF7 IC50 1.0 nM 10.1021/jm990104o
Homo sapiens MDA-MB-231 GI50 38636.7 nM None
Homo sapiens MDA-MB-231 GI50 66069.34 nM 10.1021/jm990104o
Homo sapiens MDA-MB-435 GI50 56885.29 nM None
Homo sapiens MDA-MB-435 GI50 79432.82 nM 10.1021/jm990104o
Homo sapiens MDA-MB-468 GI50 0.1 nM 10.1021/jm050942k
Homo sapiens MDA-MB-468 IC50 1.0 nM 10.1021/jm981076x
Homo sapiens MDA-N GI50 60673.63 nM None
Homo sapiens MDA-N GI50 97723.72 nM 10.1021/jm990104o
Homo sapiens MOLT-4 GI50 13489.63 nM None
Homo sapiens MOLT-4 GI50 19498.45 nM 10.1021/jm990104o
Homo sapiens Mothers against decapentaplegic homolog 3 Potency 112.2 nM None
Homo sapiens NCI/ADR-RES GI50 57411.65 nM None
Homo sapiens NCI/ADR-RES GI50 93325.43 nM 10.1021/jm990104o
Homo sapiens NCI-H226 GI50 354.81 nM 10.1021/jm990104o
Homo sapiens NCI-H226 GI50 8669.62 nM None
Homo sapiens NCI-H226 GI50 18600.0 nM 10.1021/jm001104n
Homo sapiens NCI-H23 GI50 40364.54 nM None
Homo sapiens NCI-H23 GI50 58884.37 nM 10.1021/jm990104o
Homo sapiens NCI-H322M GI50 43651.58 nM 10.1021/jm990104o
Homo sapiens NCI-H322M GI50 48083.93 nM None
Homo sapiens NCI-H460 GI50 27227.01 nM None
Homo sapiens NCI-H460 GI50 29500.0 nM 10.1021/jm001104n
Homo sapiens NCI-H460 GI50 53703.18 nM 10.1021/jm990104o
Homo sapiens NCI-H522 GI50 18450.15 nM None
Homo sapiens NCI-H522 GI50 32359.37 nM 10.1021/jm990104o
Homo sapiens Nuclear factor erythroid 2-related factor 2 Potency 2059.6 nM None
Homo sapiens OVCAR-3 GI50 35892.19 nM None
Homo sapiens OVCAR-4 GI50 549.54 nM 10.1021/jm990104o
Homo sapiens OVCAR-4 GI50 1100.0 nM 10.1021/jm001104n
Homo sapiens OVCAR-4 GI50 4977.37 nM None
Homo sapiens OVCAR-5 GI50 1900.0 nM 10.1021/jm001104n
Homo sapiens OVCAR-5 GI50 19453.6 nM None
Homo sapiens OVCAR-8 GI50 61517.69 nM None
Homo sapiens OVCAR-8 GI50 100000.0 nM 10.1021/jm990104o
Homo sapiens PC-3 GI50 26001.6 nM None
Homo sapiens PC-3 GI50 31622.78 nM 10.1021/jm990104o
Homo sapiens Regulator of G-protein signaling 4 Potency 100000.0 nM None
Homo sapiens RPMI-8226 GI50 9794.9 nM None
Homo sapiens RXF 393 GI50 50815.94 nM None
Homo sapiens RXF 393 GI50 67608.3 nM 10.1021/jm990104o
Homo sapiens SF-268 GI50 51999.6 nM None
Homo sapiens SF-268 GI50 100000.0 nM 10.1021/jm990104o
Homo sapiens SF-295 GI50 42953.64 nM None
Homo sapiens SF-295 GI50 64565.42 nM 10.1021/jm990104o
Homo sapiens SF-539 GI50 71121.35 nM None
Homo sapiens SF-539 GI50 100000.0 nM 10.1021/jm990104o
Homo sapiens SK-MEL-2 GI50 56363.77 nM None
Homo sapiens SK-MEL-2 GI50 100000.0 nM 10.1021/jm990104o
Homo sapiens SK-MEL-28 GI50 76559.66 nM None
Homo sapiens SK-MEL-28 GI50 100000.0 nM 10.1021/jm990104o
Homo sapiens SK-MEL-5 GI50 21877.62 nM 10.1021/jm990104o
Homo sapiens SK-MEL-5 GI50 21928.05 nM None
Homo sapiens SK-OV-3 GI50 55462.57 nM None
Homo sapiens SK-OV-3 GI50 100000.0 nM 10.1021/jm990104o
Homo sapiens SN12C GI50 32885.16 nM None
Homo sapiens SN12C GI50 50118.72 nM 10.1021/jm990104o
Homo sapiens SNB-19 GI50 70145.53 nM None
Homo sapiens SNB-19 GI50 100000.0 nM 10.1021/jm990104o
Homo sapiens SNB-75 GI50 33113.11 nM 10.1021/jm990104o
Homo sapiens SNB-75 GI50 35318.32 nM None
Homo sapiens Sphingomyelin phosphodiesterase Potency 25118.9 nM None
Homo sapiens SR GI50 17378.01 nM 10.1021/jm990104o
Homo sapiens SR GI50 25585.86 nM None
Homo sapiens SW-620 GI50 72443.6 nM None
Homo sapiens SW-620 GI50 100000.0 nM 10.1021/jm990104o
Homo sapiens T47D GI50 20.0 nM 10.1021/jm001104n
Homo sapiens T47D GI50 32.21 nM None
Homo sapiens T47D GI50 107.15 nM 10.1021/jm990104o
Homo sapiens TAR DNA-binding protein 43 Potency 17782.8 nM None
Homo sapiens TK-10 GI50 30.2 nM None
Homo sapiens TK-10 GI50 186.21 nM 10.1021/jm990104o
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 14581.0 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 29092.9 nM None
Homo sapiens U-251 GI50 44977.99 nM None
Homo sapiens U-251 GI50 66069.34 nM 10.1021/jm990104o
Homo sapiens UACC-257 GI50 74131.02 nM 10.1021/jm990104o
Homo sapiens UACC-257 GI50 81470.43 nM None
Homo sapiens UACC-62 GI50 46131.76 nM None
Homo sapiens UACC-62 GI50 70794.58 nM 10.1021/jm990104o
Homo sapiens UO-31 GI50 6456.54 nM 10.1021/jm990104o
Homo sapiens UO-31 GI50 6918.31 nM None
Rattus norvegicus Thioredoxin reductase 1, cytoplasmic Potency 3162.3 nM None
None ADMET delta logP 1.45 None 10.1021/jm011025r
None Molecular identity unknown Activity 13.6 % 10.1016/j.bmc.2010.04.082
None NCI Mean log GI50 -5.05 M 10.1021/jm981076x
None NCI Mean log GI50 -4.61 M 10.1021/jm981076x
None NON-PROTEIN TARGET AbsAC35_uM 0.0502 uM None
None NON-PROTEIN TARGET GI50 10.0 nM 10.1021/jm001104n
None No relevant target LogD 2.51 None 10.1016/s0960-894x(01)00142-1
None No relevant target LogD 2.51 None 10.1021/jm011025r
None No relevant target LogD 3.96 None 10.1016/s0960-894x(01)00142-1
None No relevant target LogD 3.96 None 10.1021/jm011025r
None Unchecked AbsAC35 7.98 uM None
None Unchecked EC50 67649.0 nM None
None Unchecked GI50 12900.0 nM 10.1021/jm001104n
None Unchecked IC50 67649.0 nM None
None Unchecked Max_Activity 26.0 uM None
None Unchecked Potency 2238.7 nM None

Metabolism Information