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Compound Detail

CHEMBL40641

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CC(NC(=O)C(Cc1ccccc1)NP(=O)(O)O)C(=O)NCC(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL40641
Phase Preclinical
Structure Type MOL
InChI Key BSFXXKHCUFPVSC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

372.3
MW (Da)
-1.61
ALogP
4
HBA
6
HBD
170.8
PSA (Ų)
0.28
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H21N4O6P
MW 372.32
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -0.02

Activity Summary

Ki 1 meas. best 5.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thermolysin
CHEMBL3392
 Ki 5.59 5.59 2570.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thermolysin Ki = 2570.4 nM 5.59 pKi value expresses binding affinity against thermolysin pKi = -logKi (where Ki ... 11931613

Literature References

PubMed DOI Target Context # Activities
11931613 10.1021/jm011039x Thermolysin 1

Data from ChEMBL 36 via Core Engine