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Compound Detail

CHEMBL236586

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CC(C)[C@H](N)C(=O)N1CCCC1P(=O)(Oc1ccccc1)Oc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL236586
Phase Preclinical
Structure Type MOL
InChI Key NELPQJZODQQQDO-ANYOKISRSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

402.4
MW (Da)
4.27
ALogP
5
HBA
1
HBD
81.9
PSA (Ų)
0.70
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H27N2O4P
MW 402.43
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.07

Activity Summary

IC50 2 meas. best 4.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 4.05 4.05 89000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 89000.0 nM 4.05 Inhibition of human DPP4 17958345

Literature References

PubMed DOI Target Context # Activities
17958345 10.1021/jm701005a Dipeptidyl peptidase 8 1
17958345 10.1021/jm701005a Dipeptidyl peptidase 4 1
17958345 10.1021/jm701005a Dipeptidyl peptidase 2 1

Data from ChEMBL 36 via Core Engine