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Compound Detail

CHEMBL4540502

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C=CC/C=C/Cc1csc(C(C)(C)[C@H](O)C/C=C\C(=C)CCNC(=O)OC)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4540502
Phase Preclinical
Structure Type MOL
InChI Key WOVFSYAJXQSJES-BFJIOXTGSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

404.6
MW (Da)
4.71
ALogP
5
HBA
2
HBD
71.5
PSA (Ų)
0.39
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C22H32N2O3S
MW 404.58
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness 1.12

Activity Summary

IC50 3 meas. best 9.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PANC-1
CHEMBL614139
 IC50 9.8 9.8 0.2 1
HepG2
CHEMBL395
 IC50 9.57 9.57 0.3 1
HCT-116
CHEMBL394
 IC50 9.46 9.46 0.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PANC-1 IC50 = 0.16 nM 9.8 Cytotoxicity against human PANC1 cells assessed as reduction in cell viability i... 32071675
HepG2 IC50 = 0.27 nM 9.57 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i... 32071675
HCT-116 IC50 = 0.35 nM 9.46 Cytotoxicity against human HCT116 cells assessed as reduction in cell viability ... 32071675

Literature References

PubMed DOI Target Context # Activities
32071675 10.1021/acsmedchemlett.9b00302 No relevant target 12
32071675 10.1021/acsmedchemlett.9b00302 PANC-1 1
32071675 10.1021/acsmedchemlett.9b00302 HepG2 1
32071675 10.1021/acsmedchemlett.9b00302 HCT-116 1

Data from ChEMBL 36 via Core Engine