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Compound Detail

CHEMBL4105202

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COc1ccc2c(c1)CCCN2c1nc(Cl)nc2c(C)csc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4105202
Phase Preclinical
Structure Type MOL
InChI Key ASWYPWXTNPSPGY-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names

Molecular Properties

345.9
MW (Da)
4.75
ALogP
5
HBA
0
HBD
38.2
PSA (Ų)
0.63
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16ClN3OS
MW 345.86
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.38

Activity Summary

IC50 3 meas. best 7.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-375
CHEMBL613859
 IC50 7.31 7.31 49.0 1
M14
CHEMBL614317
 IC50 7.28 7.28 52.6 1
RPMI-7951
CHEMBL612447
 IC50 7.04 7.04 91.3 1

Pharmacokinetic Data

Parameter Value Units Species
t1/2 - - Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-375 IC50 = 49.0 nM 7.31 Cytotoxicity against human A375 cells after 72 hrs by MTS assay 29406710
M14 IC50 = 52.6 nM 7.28 Cytotoxicity against human M14 cells after 72 hrs by MTS assay 29406710
RPMI-7951 IC50 = 91.3 nM 7.04 Cytotoxicity against human RPMI7951 cells after 72 hrs by MTS assay 29406710

Literature References

PubMed DOI Target Context # Activities
29406710 10.1021/acs.jmedchem.7b01858 A-375 1
29406710 10.1021/acs.jmedchem.7b01858 M14 1
29406710 10.1021/acs.jmedchem.7b01858 RPMI-7951 1
29406710 10.1021/acs.jmedchem.7b01858 Liver 1

Data from ChEMBL 36 via Core Engine