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Compound Detail

CHEMBL4093402

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Cc1cccc(Cl)c1NC(=O)c1cnc(NC(=O)c2cccnc2NCc2ccncc2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4093402
Phase Preclinical
Structure Type MOL
InChI Key CPSRXMRVAONOCD-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

479.0
MW (Da)
5.01
ALogP
7
HBA
3
HBD
108.9
PSA (Ų)
0.34
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H19ClN6O2S
MW 478.97
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.97

Activity Summary

IC50 2 meas. best 4.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 4.24 4.24 57660.0 1
K562/A02
CHEMBL4296448
 IC50 4.07 4.07 86030.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 57660.0 nM 4.24 Cytotoxicity against human K562 cells after 48 hrs by MTT assay 28301155
K562/A02 IC50 = 86030.0 nM 4.07 Cytotoxicity against human K562/A02 cells overexpressing P-gp after 48 hrs by MT... 28301155

Literature References

PubMed DOI Target Context # Activities
28301155 10.1021/acs.jmedchem.6b01879 K562/A02 2
28301155 10.1021/acs.jmedchem.6b01879 K562 1
28301155 10.1021/acs.jmedchem.6b01879 ATP-dependent translocase ABCB1 1

Data from ChEMBL 36 via Core Engine