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Compound Detail

CHEMBL4875271

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COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC(=O)CCSC(=S)N/N=C/c3ccccn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4875271
Phase Preclinical
Structure Type MOL
InChI Key UROIHORPUPPOJV-XVTVSVQXSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

651.7
MW (Da)
4.08
ALogP
13
HBA
2
HBD
147.0
PSA (Ų)
0.15
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H29N3O9S2
MW 651.72
Aromatic Rings 3
Heavy Atoms 45
NP-Likeness 0.50

Activity Summary

IC50 2 meas. best 5.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 5.41 5.41 3890.0 1
Unchecked
CHEMBL612545
 IC50 4.96 4.96 11010.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 3890.0 nM 5.41 Antiproliferative activity against human HepG2 cells incubated for 48 hrs by MTT... 32992133
Unchecked IC50 = 11010.0 nM 4.96 Antiproliferative activity against human HCCLM3 cells incubated for 48 hrs by MT... 32992133

Literature References

PubMed DOI Target Context # Activities
32992133 10.1016/j.ejmech.2020.112830 HepG2 2
32992133 10.1016/j.ejmech.2020.112830 Unchecked 1

Data from ChEMBL 36 via Core Engine