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Compound Detail

CHEMBL498221

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COc1ccc(N(C)c2nc(C)nc3ccsc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL498221
Phase Preclinical
Structure Type MOL
InChI Key RTZUBQJFKXAEOI-UHFFFAOYSA-N
12
Targets
12
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

285.4
MW (Da)
3.78
ALogP
5
HBA
0
HBD
38.2
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H15N3OS
MW 285.37
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.70

Activity Summary

IC50 10 meas. best 8.85
EC50 2 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 8.85 8.85 1.4 1
HCT-116
CHEMBL394
 IC50 8.51 8.51 3.1 1
SK-OV-3
CHEMBL614925
 IC50 8.21 8.21 6.2 1
HCC827
CHEMBL4296422
 IC50 8.04 8.04 9.0 1
NCI-H23
CHEMBL614997
 IC50 8.03 8.03 9.4 1
T47D
CHEMBL614361
 EC50 7.85 7.85 14.0 1
A549
CHEMBL392
 IC50 7.83 7.83 14.8 1
A2780
CHEMBL614004
 IC50 7.8 7.8 15.7 1
HepG2
CHEMBL395
 IC50 7.73 7.73 18.8 1
HeLa
CHEMBL399
 IC50 7.73 7.73 18.8 1
B16-F10
CHEMBL612656
 IC50 7.52 7.52 30.0 1
NCI-H1299
CHEMBL612255
 EC50 7.5 7.5 32.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 1.4 nM 8.85 Antiproliferative activity against human MCF7 cells incubated for 48 hrs by MTT ... 39197251
HCT-116 IC50 = 3.12 nM 8.51 Antiproliferative activity against human HCT-116 cells incubated for 48 hrs by M... 39197251
SK-OV-3 IC50 = 6.22 nM 8.21 Antiproliferative activity against human SK-OV-3 cells incubated for 48 hrs by C... 38972078
HCC827 IC50 = 9.02 nM 8.04 Antiproliferative activity against human HCC827 cells incubated for 48 hrs by CC... 38972078
NCI-H23 IC50 = 9.37 nM 8.03 Antiproliferative activity against human NCI-H23 cells incubated for 48 hrs by M... 39197251
T47D EC50 = 14.0 nM 7.85 Induction of apoptosis in human T47D cells assessed as caspase activation after ... 19464890
A549 IC50 = 14.77 nM 7.83 Antiproliferative activity against human A549 cells incubated for 48 hrs by CCK8... 38972078
A2780 IC50 = 15.69 nM 7.8 Antiproliferative activity against human A2780 cells incubated for 48 hrs by CCK... 38972078
HeLa IC50 = 18.75 nM 7.73 Antiproliferative activity against human HeLa cells incubated for 48 hrs by MTT ... 39197251
HepG2 IC50 = 18.75 nM 7.73 Antiproliferative activity against human HepG2 cells incubated for 48 hrs by MTT... 39197251
B16-F10 IC50 = 30.0 nM 7.52 Antiproliferative activity against mouse B16-F10 cells incubated for 48 hrs by M... 39197251
NCI-H1299 EC50 = 32.0 nM 7.5 Induction of apoptosis in human H1299 cells assessed as caspase activation after... 19464890

Literature References

PubMed DOI Target Context # Activities
19464890 10.1016/j.bmcl.2009.04.145 T47D 1
19464890 10.1016/j.bmcl.2009.04.145 NCI-H1299 1
19464890 10.1016/j.bmcl.2009.04.145 Unchecked 1
38972078 10.1016/j.ejmech.2024.116649 A549 1
38972078 10.1016/j.ejmech.2024.116649 A2780 1
38972078 10.1016/j.ejmech.2024.116649 SK-OV-3 1
38972078 10.1016/j.ejmech.2024.116649 HCC827 1
39197251 10.1016/j.ejmech.2024.116791 HCT-116 1
39197251 10.1016/j.ejmech.2024.116791 B16-F10 1
39197251 10.1016/j.ejmech.2024.116791 HeLa 1
39197251 10.1016/j.ejmech.2024.116791 MCF7 1
39197251 10.1016/j.ejmech.2024.116791 NCI-H23 1
39197251 10.1016/j.ejmech.2024.116791 HepG2 1

Data from ChEMBL 36 via Core Engine