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Compound Detail

CHEMBL68744

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COC1=CC(=O)c2c(cc(C)n2C)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL68744
Phase Preclinical
Structure Type MOL
InChI Key XBTCKQLHTBOIOD-UHFFFAOYSA-N
0
Targets
2
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

205.2
MW (Da)
1.24
ALogP
4
HBA
0
HBD
48.3
PSA (Ų)
0.69
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 C11H11NO3
MW 205.21
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness 0.53

Activity Summary

IC50 2 meas.

Literature References

PubMed DOI Target Context # Activities
7966141 10.1021/jm00048a019 V79 3
9871615 10.1016/s0960-894x(98)00069-9 Homo sapiens 1
9871615 10.1016/s0960-894x(98)00069-9 NCI-H460 1
9871615 10.1016/s0960-894x(98)00069-9 NCI-H596 1
9871615 10.1016/s0960-894x(98)00069-9 Unchecked 1
9822546 10.1021/jm980328r NAD(P)H dehydrogenase [quinone] 1 1
9822546 10.1021/jm980328r NCI-H460 1
9822546 10.1021/jm980328r NCI-H596 1
9822546 10.1021/jm980328r Unchecked 1
10465544 10.1016/s0960-894x(99)00369-8 ADMET 1

Data from ChEMBL 36 via Core Engine