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Compound Detail

CHEMBL5597630

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COC1=CC2[C@@H]3Cc4ccc(OC)c(OCCOC(=O)CCCCC(CCSCc5ccccc5)SCc5ccccc5)c4[C@]2(CCN3C)CC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5597630
Phase Preclinical
Structure Type MOL
InChI Key FBFAWHXRGDCMDF-SZGCSZITSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

744.0
MW (Da)
8.42
ALogP
9
HBA
0
HBD
74.3
PSA (Ų)
0.09
QED
2
Ro5 Violations
19
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C43H53NO6S2
MW 744.03
Aromatic Rings 3
Heavy Atoms 52
NP-Likeness 0.53

Activity Summary

IC50 3 meas. best 4.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 4.94 4.94 11570.0 1
HepG2
CHEMBL395
 IC50 4.32 4.32 47500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 11570.0 nM 4.94 Antiproliferative activity against human A549 cells by CCK8 assay 37939862
HepG2 IC50 = 47500.0 nM 4.32 Antiproliferative activity against human HepG2 cells by CCK8 assay 37939862

Literature References

PubMed DOI Target Context # Activities
37939862 10.1016/j.bmcl.2023.129545 HepG2 1
37939862 10.1016/j.bmcl.2023.129545 K562 1
37939862 10.1016/j.bmcl.2023.129545 MCF7 1
37939862 10.1016/j.bmcl.2023.129545 MDA-MB-231 1
37939862 10.1016/j.bmcl.2023.129545 A549 1
37939862 10.1016/j.bmcl.2023.129545 PANC-1 1
37939862 10.1016/j.bmcl.2023.129545 Unchecked 1

Data from ChEMBL 36 via Core Engine