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Compound Detail

CHEMBL4777136

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CC(C)(C)c1cc(NC2=NC(=O)/C(=C\c3c(F)cccc3Cl)S2)no1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4777136
Phase Preclinical
Structure Type MOL
InChI Key NBYJEKBDDHBIKM-KPKJPENVSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

379.8
MW (Da)
4.85
ALogP
5
HBA
1
HBD
67.5
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15ClFN3O2S
MW 379.84
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -2.09

Activity Summary

IC50 2 meas. best 4.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.15 4.15 70580.0 1
HepG2
CHEMBL395
 IC50 4.04 4.04 91560.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 70580.0 nM 4.15 Antitumor activity against human MCF7 cells assessed as inhibition of cell viabi... 33065442
HepG2 IC50 = 91560.0 nM 4.04 Antitumor activity against human HepG2 cells assessed as inhibition of cell viab... 33065442

Literature References

PubMed DOI Target Context # Activities
33065442 10.1016/j.bmc.2020.115674 HCT-116 1
33065442 10.1016/j.bmc.2020.115674 MCF7 1
33065442 10.1016/j.bmc.2020.115674 HepG2 1

Data from ChEMBL 36 via Core Engine