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Compound Detail

CHEMBL4074796

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COC1CCCCC1Nc1cc2c(c3nsnc13)C(=O)c1ccccc1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4074796
Phase Preclinical
Structure Type MOL
InChI Key DHGLGPFQWGPHJR-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

393.5
MW (Da)
3.84
ALogP
7
HBA
1
HBD
81.2
PSA (Ų)
0.57
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 C21H19N3O3S
MW 393.47
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.06

Activity Summary

IC50 3 meas. best 5.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ZR-75-30
CHEMBL1075613
 IC50 5.15 5.15 7100.0 1
HCT-116
CHEMBL394
 IC50 4.7 4.7 20000.0 1
A549
CHEMBL392
 IC50 4.43 4.43 37000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ZR-75-30 IC50 = 7100.0 nM 5.15 Antiproliferative activity against human ZR-7530 cells after 72 hrs by MTT assay 28351590
HCT-116 IC50 = 20000.0 nM 4.7 Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay 28351590
A549 IC50 = 37000.0 nM 4.43 Antiproliferative activity against human A549 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