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Compound Detail

CHEMBL4237757

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COc1ccc(-c2cc3c(s2)c2sc(-c4ccc(/C=C(\C#N)C(=O)O)s4)cc2n3C(C)(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4237757
Phase Preclinical
Structure Type MOL
InChI Key CSZHBPSGFIRARQ-LFIBNONCSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

518.7
MW (Da)
8.07
ALogP
7
HBA
1
HBD
75.2
PSA (Ų)
0.19
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H22N2O3S3
MW 518.69
Aromatic Rings 5
Heavy Atoms 35
NP-Likeness -0.70

Activity Summary

IC50 4 meas. best 7.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEK293
CHEMBL614818
 IC50 7.37 7.37 43.0 1
HeLa
CHEMBL399
 IC50 4.2 4.2 63000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEK293 IC50 = 43.0 nM 7.37 Phototoxicity in HEK293 cells assessed as reduction in cell viability preincubat... 30055886
HeLa IC50 = 63000.0 nM 4.2 Phototoxicity in human HeLa cells assessed as reduction in cell viability preinc... 30055886

Literature References

PubMed DOI Target Context # Activities
30055886 10.1016/j.bmcl.2018.07.025 ADMET 5
30055886 10.1016/j.bmcl.2018.07.025 No relevant target 3
30055886 10.1016/j.bmcl.2018.07.025 HeLa 2
30055886 10.1016/j.bmcl.2018.07.025 HEK293 1

Data from ChEMBL 36 via Core Engine