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Compound Detail

CHEMBL4104166

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Cc1cccc2c3c(ccc12)C1=C(CC(C)(C)O1)C(=O)C3=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4104166
Phase Preclinical
Structure Type MOL
InChI Key OWTJCUYEIIYGQO-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

292.3
MW (Da)
3.82
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.69
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16O3
MW 292.33
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 1.41

Activity Summary

IC50 2 meas. best 5.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.62 5.62 2370.0 1
KB
CHEMBL398
 IC50 5.58 5.58 2620.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2370.0 nM 5.62 Antiproliferative activity against human KB/VCR cells after 72 hrs by sulforhoda... 29294282
KB IC50 = 2620.0 nM 5.58 Antiproliferative activity against human KB cells after 72 hrs by sulforhodamine... 29294282

Literature References

PubMed DOI Target Context # Activities
29294282 10.1021/acs.jmedchem.7b01259 KB 1
29294282 10.1021/acs.jmedchem.7b01259 Unchecked 1

Data from ChEMBL 36 via Core Engine