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Compound Detail

CHEMBL159846

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CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(C)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL159846
Phase Preclinical
Structure Type MOL
InChI Key PENDJUBNTYPZPP-NVNXTCNLSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

298.3
MW (Da)
4.53
ALogP
2
HBA
1
HBD
50.4
PSA (Ų)
0.91
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H15FO3
MW 298.31
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.76

Activity Summary

IC50 5 meas. best 4.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
REF
CHEMBL614853
 IC50 4.7 4.7 20000.0 1
NIH3T3
CHEMBL614822
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
REF IC50 = 20000.0 nM 4.7 Anti-proliferative activity was evaluated by its ability to inhibit proliferatio... 11844707
NIH3T3 IC50 = 100000.0 nM 4.0 Anti-proliferative activity was evaluated by its ability to inhibit proliferatio... 11844707

Literature References

PubMed DOI Target Context # Activities
11844707 10.1016/s0960-894x(01)00839-3 MDCK 2
11844707 10.1016/s0960-894x(01)00839-3 NIH3T3 1
11844707 10.1016/s0960-894x(01)00839-3 REF 1
11844707 10.1016/s0960-894x(01)00839-3 SW480 1

Data from ChEMBL 36 via Core Engine