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Compound Detail

CHEMBL4784504

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CC(C)(C)c1cc(NC2=NC(=O)/C(=C\c3ccco3)S2)no1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4784504
Phase Preclinical
Structure Type MOL
InChI Key CXTGBJHLYBJBRN-JXMROGBWSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

317.4
MW (Da)
3.65
ALogP
6
HBA
1
HBD
80.6
PSA (Ų)
0.85
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 C15H15N3O3S
MW 317.37
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.90

Activity Summary

IC50 3 meas. best 4.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.37 4.37 42900.0 1
HCT-116
CHEMBL394
 IC50 4.18 4.18 66650.0 1
HepG2
CHEMBL395
 IC50 4.17 4.17 68230.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 42900.0 nM 4.37 Antitumor activity against human MCF7 cells assessed as inhibition of cell viabi... 33065442
HCT-116 IC50 = 66650.0 nM 4.18 Antitumor activity against human HCT-116 cells assessed as inhibition of cell vi... 33065442
HepG2 IC50 = 68230.0 nM 4.17 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