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Compound Detail

CHEMBL502160

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Cc1ccc(/C=C2\CCC/C(=C\c3ccc(C)cc3)C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL502160
Phase Preclinical
Structure Type MOL
InChI Key CETXDHNPPYXEOF-OZNQKUEASA-N
1
Targets
5
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

302.4
MW (Da)
5.52
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.67
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22O
MW 302.42
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.34

Activity Summary

IC50 4 meas. best 4.68
Ki 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 1A2
CHEMBL3356
 IC50 4.68 4.68 21000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 1A2 IC50 = 21000.0 nM 4.68 Inhibition of human recombinant CYP1A2 18249473

Literature References

PubMed DOI Target Context # Activities
18249473 10.1016/j.ejmech.2007.10.034 Cytochrome P450 1A2 3
- 10.1007/s00044-013-0780-4 Unchecked 3
18249473 10.1016/j.ejmech.2007.10.034 Cytochrome P450 3A4 2
18249473 10.1016/j.ejmech.2007.10.034 Cytochrome P450 2D6 2
18249473 10.1016/j.ejmech.2007.10.034 Cytochrome P450 2B6 2
24321832 10.1016/j.ejmech.2013.11.011 Cruzipain 2
24321832 10.1016/j.ejmech.2013.11.011 Trypanothione reductase 2
24321832 10.1016/j.ejmech.2013.11.011 Unchecked 2
18249473 10.1016/j.ejmech.2007.10.034 No relevant target 1
18249473 10.1016/j.ejmech.2007.10.034 Cytochrome P450 2C9 1
24321832 10.1016/j.ejmech.2013.11.011 Glutathione reductase, mitochondrial 1
24321832 10.1016/j.ejmech.2013.11.011 ADMET 1
24321832 10.1016/j.ejmech.2013.11.011 Leishmania amazonensis 1
24321832 10.1016/j.ejmech.2013.11.011 L929 1
24321832 10.1016/j.ejmech.2013.11.011 Trypanosoma cruzi 1

Data from ChEMBL 36 via Core Engine