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Compound Detail

CHEMBL1829006

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C=CCc1cc(-c2ccc(C(F)(F)F)cc2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1829006
Phase Preclinical
Structure Type MOL
InChI Key IBBKMHRKVBYOTK-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

278.3
MW (Da)
4.81
ALogP
1
HBA
1
HBD
20.2
PSA (Ų)
0.80
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 C16H13F3O
MW 278.27
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.01

Activity Summary

IC50 4 meas. best 4.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 4.22 4.22 60300.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.13 4.13 74800.0 1
HUVEC
CHEMBL613979
 IC50 4.13 4.13 74000.0 1
A549
CHEMBL392
 IC50 4.12 4.12 76000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 60300.0 nM 4.22 Antiproliferative activity against human HepG2 cells after 24 hrs by MTT assay 21853991
HUVEC IC50 = 74000.0 nM 4.13 Antiproliferative activity against human HUVEC cells after 24 hrs by MTT assay 21853991
NON-PROTEIN TARGET IC50 = 74800.0 nM 4.13 Antiproliferative activity against mouse LL/2 cells after 24 hrs by MTT assay 21853991
A549 IC50 = 76000.0 nM 4.12 Antiproliferative activity against human A549 cells after 24 hrs by MTT assay 21853991

Literature References

PubMed DOI Target Context # Activities
21853991 10.1021/jm200830u Danio rerio 4
21853991 10.1021/jm200830u HUVEC 1
21853991 10.1021/jm200830u A549 1
21853991 10.1021/jm200830u HepG2 1
21853991 10.1021/jm200830u NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine