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Compound Detail

CHEMBL4554059

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

Basic Information

ChEMBL ID CHEMBL4554059
Phase Preclinical
Structure Type MOL
InChI Key MOMPPXKEWOKZGK-XESWYYRISA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

402.6
MW (Da)
4.91
ALogP
5
HBA
1
HBD
68.3
PSA (Ų)
0.40
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H30N2O3S
MW 402.56
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness 0.53

Activity Summary

IC50 1 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PANC-1
CHEMBL614139
 IC50 5.7 5.7 2000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PANC-1 IC50 = 2000.0 nM 5.7 Cytotoxicity against human PANC1 cells assessed as reduction in cell viability i... 32071675

Literature References

PubMed DOI Target Context # Activities
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