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Compound Detail

CHEMBL3251698

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CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)CC1CCCCC1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3251698
Phase Preclinical
Structure Type MOL
InChI Key VIVDMMPNUGOVRE-RDBSUJKOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

314.4
MW (Da)
1.26
ALogP
4
HBA
4
HBD
112.7
PSA (Ų)
0.54
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 C16H30N2O4
MW 314.43
Aromatic Rings 0
Heavy Atoms 22
NP-Likeness 0.54

Activity Summary

IC50 1 meas. best 5.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aminopeptidase B
CHEMBL2432
 IC50 5.46 5.46 3500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aminopeptidase B IC50 = 3500.0 nM 5.46 Inhibition of aminopeptidase B (unknown origin) 27096037

Literature References

PubMed DOI Target Context # Activities
850237 10.1021/jm00214a010 No relevant target 1
850237 10.1021/jm00214a010 Aminopeptidase B 1
27096037 10.1021/acsmedchemlett.6b00099 Aminopeptidase B 1

Data from ChEMBL 36 via Core Engine