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Compound Detail

CHEMBL2031560

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O=C(Nc1cccc(-c2nnn[nH]2)c1)c1cc(O)cc(Br)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2031560
Phase Preclinical
Structure Type MOL
InChI Key NIQVWLXJKUGAOH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

360.2
MW (Da)
2.59
ALogP
5
HBA
3
HBD
103.8
PSA (Ų)
0.67
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 C14H10BrN5O2
MW 360.17
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.83

Activity Summary

Ki 1 meas. best 6.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.24 6.24 570.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 570.0 nM 6.24 Inhibition of beta-lactamase CTX-M using nitrocefin as substrate 22296601

Literature References

PubMed DOI Target Context # Activities
22296601 10.1021/jm2014138 Unchecked 1

Data from ChEMBL 36 via Core Engine