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Compound Detail

CHEMBL4101478

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O=C1c2ccccc2C(=O)c2c1cc(NC1CCCCC1)c1nsnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4101478
Phase Preclinical
Structure Type MOL
InChI Key GRRARZDUTYLVCN-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

363.4
MW (Da)
4.21
ALogP
6
HBA
1
HBD
72.0
PSA (Ų)
0.58
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 C20H17N3O2S
MW 363.44
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.43

Activity Summary

IC50 3 meas. best 5.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.42 5.42 3800.0 1
ZR-75-30
CHEMBL1075613
 IC50 5.39 5.39 4100.0 1
HCT-116
CHEMBL394
 IC50 5.29 5.29 5100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 3800.0 nM 5.42 Antiproliferative activity against human A549 cells after 72 hrs by MTT assay 28351590
ZR-75-30 IC50 = 4100.0 nM 5.39 Antiproliferative activity against human ZR-7530 cells after 72 hrs by MTT assay 28351590
HCT-116 IC50 = 5100.0 nM 5.29 Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay 28351590

Literature References

PubMed DOI Target Context # Activities
28351590 10.1016/j.bmcl.2017.03.039 A549 1
28351590 10.1016/j.bmcl.2017.03.039 HCT-116 1
28351590 10.1016/j.bmcl.2017.03.039 ZR-75-30 1

Data from ChEMBL 36 via Core Engine