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Compound Detail

CHEMBL543631

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CC(C)CC(NC(=O)CN)P(=O)(O)CCC(=O)O.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL543631
Phase Preclinical
Structure Type MOL
InChI Key IXRBHUMGXFTZQK-UHFFFAOYSA-N
Parent Compound CHEMBL1192402
Active Moiety CHEMBL1192402
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

280.3
MW (Da)
0.18
ALogP
4
HBA
4
HBD
129.7
PSA (Ų)
0.47
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H22ClN2O5P
MW 316.72
Aromatic Rings 0
Heavy Atoms 18
NP-Likeness 0.22

Activity Summary

Ki 1 meas. best 4.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 1
CHEMBL3454
 Ki 4.41 4.41 39000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 1 Ki = 39000.0 nM 4.41 Compound was evaluated to inhibit cathepsin C (Dipeptidyl peptidase I) in non co... 15149655

Literature References

PubMed DOI Target Context # Activities
15149655 10.1016/j.bmcl.2004.04.028 Dipeptidyl peptidase 1 1

Data from ChEMBL 36 via Core Engine