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Compound Detail

CHEMBL5194993

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CC(=O)c1ccc(/N=N/Nc2ccc(C(C)=O)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5194993
Phase Preclinical
Structure Type MOL
InChI Key CWHADDRSYYTDOA-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

281.3
MW (Da)
4.20
ALogP
4
HBA
1
HBD
70.9
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H15N3O2
MW 281.32
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.67

Activity Summary

IC50 2 meas. best 6.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 1B1
CHEMBL4878
 IC50 6.23 6.23 590.0 1
Cytochrome P450 1A1
CHEMBL2231
 IC50 5.4 5.4 4000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 1B1 IC50 = 590.0 nM 6.23 Inhibition of CYP1B1 (unknown origin) 35063631
Cytochrome P450 1A1 IC50 = 4000.0 nM 5.4 Inhibition of CYP1A1 (unknown origin) 35063631

Literature References

PubMed DOI Target Context # Activities
35063631 10.1016/j.bmcl.2022.128570 Cytochrome P450 1B1 2
35063631 10.1016/j.bmcl.2022.128570 Cytochrome P450 1A1 2

Data from ChEMBL 36 via Core Engine