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Compound Detail

CHEMBL308195

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CC(C)(C)CCn1cnc(C(C[C@H]2CC[C@H](N)C2)C(=O)O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL308195
Phase Preclinical
Structure Type MOL
InChI Key LDXGTVIJFDTJIE-RFHHWMCGSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

307.4
MW (Da)
3.01
ALogP
4
HBA
2
HBD
81.1
PSA (Ų)
0.85
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H29N3O2
MW 307.44
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 0.02

Activity Summary

IC50 2 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carboxypeptidase B
CHEMBL2552
 IC50 9.0 9.0 1.0 1
Carboxypeptidase B2
CHEMBL3419
 IC50 9.0 9.0 1.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carboxypeptidase B2 IC50 = 1.0 nM 9.0 Inhibitory potency against human TAFIa (thrombin-activatable fibrinolysis inhibi... 15080996
Carboxypeptidase B IC50 = 1.0 nM 9.0 Inhibition of human carboxypeptidase B (CPB) 15080996

Literature References

PubMed DOI Target Context # Activities
15080996 10.1016/j.bmcl.2004.02.033 Carboxypeptidase B2 1
15080996 10.1016/j.bmcl.2004.02.033 Carboxypeptidase B 1
15080996 10.1016/j.bmcl.2004.02.033 Unchecked 1
15080996 10.1016/j.bmcl.2004.02.033 ADMET 1

Data from ChEMBL 36 via Core Engine