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Compound Detail

CHEMBL2261078

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C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2261078
Phase Preclinical
Structure Type BOTH
InChI Key XEKTWUYJSBRVLG-BPNCWPANSA-N
1
Targets
4
Activities
1
Assay Types
4
PK Parameters
2
Publications
0
Known Names

Molecular Properties

348.4
MW (Da)
-0.76
ALogP
5
HBA
4
HBD
138.8
PSA (Ų)
0.54
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H24N4O4
MW 348.40
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -0.30

Activity Summary

Ki 4 meas. best 4.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aminopeptidase N
CHEMBL1907
 Ki 4.1 4.1 80000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.8983 hr Homo sapiens
T1/2 0.705 hr Homo sapiens
T1/2 0.33 hr Homo sapiens
T1/2 0.3817 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aminopeptidase N Ki = 80000.0 nM 4.1 Inhibition of APM (unknown origin) assessed as inhibition of endomorphin-2 degra... 22707871

Literature References

PubMed DOI Target Context # Activities
22707871 10.1007/s00044-011-9666-5 Aminopeptidase N 6
22707871 10.1007/s00044-011-9666-5 Dipeptidyl peptidase 4 6

Data from ChEMBL 36 via Core Engine