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Compound Detail

CHEMBL4088445

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CC(C)CNc1cc2c(c3nsnc13)C(=O)c1ccccc1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4088445
Phase Preclinical
Structure Type MOL
InChI Key FRZRWFAIWCRGSM-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

337.4
MW (Da)
3.53
ALogP
6
HBA
1
HBD
72.0
PSA (Ų)
0.62
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 C18H15N3O2S
MW 337.40
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.37

Activity Summary

IC50 2 meas. best 5.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ZR-75-30
CHEMBL1075613
 IC50 5.51 5.51 3100.0 1
HCT-116
CHEMBL394
 IC50 5.2 5.2 6300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ZR-75-30 IC50 = 3100.0 nM 5.51 Antiproliferative activity against human ZR-7530 cells after 72 hrs by MTT assay 28351590
HCT-116 IC50 = 6300.0 nM 5.2 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
28351590 10.1016/j.bmcl.2017.03.039 DNA topoisomerase 1 1

Data from ChEMBL 36 via Core Engine