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Compound Detail

CHEMBL4791100

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CC(C)(C)c1cc(NC2=NC(=O)/C(=C\c3ccc(-c4ccccc4)cc3)S2)no1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4791100
Phase Preclinical
Structure Type MOL
InChI Key LKTAFNKGSWYADK-QGOAFFKASA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

403.5
MW (Da)
5.72
ALogP
5
HBA
1
HBD
67.5
PSA (Ų)
0.57
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21N3O2S
MW 403.51
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.31

Activity Summary

IC50 3 meas. best 4.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.23 4.23 59330.0 1
HepG2
CHEMBL395
 IC50 4.07 4.07 84650.0 1
HCT-116
CHEMBL394
 IC50 4.06 4.06 86360.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 59330.0 nM 4.23 Antitumor activity against human MCF7 cells assessed as inhibition of cell viabi... 33065442
HepG2 IC50 = 84650.0 nM 4.07 Antitumor activity against human HepG2 cells assessed as inhibition of cell viab... 33065442
HCT-116 IC50 = 86360.0 nM 4.06 Antitumor activity against human HCT-116 cells assessed as inhibition of cell vi... 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
33065442 10.1016/j.bmc.2020.115674 No relevant target 1

Data from ChEMBL 36 via Core Engine