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Compound Detail

CHEMBL81948

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c1ccc(-c2ccno2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL81948
Phase Preclinical
Structure Type MOL
InChI Key BXQDLEHCXQQSCH-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

145.2
MW (Da)
2.34
ALogP
2
HBA
0
HBD
26.0
PSA (Ų)
0.62
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H7NO
MW 145.16
Aromatic Rings 2
Heavy Atoms 11
NP-Likeness -1.28

Literature References

PubMed DOI Target Context # Activities
10411471 10.1021/jm990073x Serine/threonine-protein kinase mTOR 1
14640550 10.1021/jm020557k Unchecked 1
14640550 10.1021/jm020557k Cytochrome P450 1A2 1
14640550 10.1021/jm020557k Cytochrome P450 2C9 1
14640550 10.1021/jm020557k Aromatase 1
14640550 10.1021/jm020557k Cytochrome P450 2D6 1
14640550 10.1021/jm020557k Cytochrome P450 3A4 1
33557523 10.1021/acs.jmedchem.0c01968 Indoleamine 2,3-dioxygenase 1 1

Data from ChEMBL 36 via Core Engine