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Compound Detail

CHEMBL47541

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CC(C)C[C@H](NP(=O)(O)O)C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL47541
Phase Preclinical
Structure Type MOL
InChI Key LHNDGZQCKJAVRF-YFKPBYRVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

210.2
MW (Da)
-0.43
ALogP
2
HBA
4
HBD
112.7
PSA (Ų)
0.46
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C6H15N2O4P
MW 210.17
Aromatic Rings 0
Heavy Atoms 13
NP-Likeness 0.67

Activity Summary

Ki 1 meas. best 4.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thermolysin
CHEMBL3392
 Ki 4.67 4.67 21300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thermolysin Ki = 21300.0 nM 4.67 Inhibitory constant against thermolysin. 1588550

Literature References

PubMed DOI Target Context # Activities
1588550 10.1021/jm00088a002 Thermolysin 1
12061879 10.1021/jm0105833 Thermolysin 1

Data from ChEMBL 36 via Core Engine