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Compound Detail

CHEMBL4857960

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COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)c3sccc3Cl)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4857960
Phase Preclinical
Structure Type MOL
InChI Key QYPJSFZDKFXFKQ-ABDYDURRSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

559.0
MW (Da)
4.99
ALogP
10
HBA
0
HBD
98.8
PSA (Ų)
0.39
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H23ClO9S
MW 558.99
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness 0.79

Activity Summary

IC50 4 meas. best 6.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HMEC
CHEMBL614734
 IC50 6.93 6.93 116.1 1
A549
CHEMBL392
 IC50 6.81 6.81 154.8 1
PC-3M
CHEMBL4296484
 IC50 6.02 6.02 964.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HMEC IC50 = 116.1 nM 6.93 Cytotoxicity in human HMEC cells assessed as inhibition of cell proliferation me... 34098082
A549 IC50 = 154.8 nM 6.81 Cytotoxicity in human A549 cells assessed as inhibition of cell proliferation me... 34098082
PC-3M IC50 = 964.6 nM 6.02 Cytotoxicity in human PC-3M cells assessed as inhibition of cell proliferation m... 34098082

Literature References

PubMed DOI Target Context # Activities
34098082 10.1016/j.bmcl.2021.128174 PC-3M 1
34098082 10.1016/j.bmcl.2021.128174 HMEC 1
34098082 10.1016/j.bmcl.2021.128174 A549 1
34098082 10.1016/j.bmcl.2021.128174 MCF7 1
34098082 10.1016/j.bmcl.2021.128174 HepG2 1

Data from ChEMBL 36 via Core Engine