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Compound Detail

CHEMBL1950312

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CC(C)(NC(=O)CCN1CCC(c2ccccc2)CC1)c1nc2cc(Cl)c(Cl)cc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1950312
Phase Preclinical
Structure Type MOL
InChI Key NECHMNVZACGJKE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

459.4
MW (Da)
5.49
ALogP
3
HBA
2
HBD
61.0
PSA (Ų)
0.51
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28Cl2N4O
MW 459.42
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.28

Activity Summary

IC50 1 meas. best 6.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysosomal Pro-X carboxypeptidase
CHEMBL2335
 IC50 6.74 6.74 181.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysosomal Pro-X carboxypeptidase IC50 = 181.0 nM 6.74 Inhibition of human recombinant PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate ... 22248857

Literature References

PubMed DOI Target Context # Activities
22248857 10.1016/j.bmcl.2011.12.064 Lysosomal Pro-X carboxypeptidase 1

Data from ChEMBL 36 via Core Engine