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Compound Detail

CHEMBL361936

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CC(C)c1ncc([C@@H](CCCCCCc2ccc3c(n2)NCCC3)CC(=O)O)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL361936
Phase Preclinical
Structure Type MOL
InChI Key TZEHAFMMPSPZTD-IBGZPJMESA-N
1
Targets
1
Activities
1
Assay Types
3
PK Parameters
3
Publications
0
Known Names

Molecular Properties

410.6
MW (Da)
5.10
ALogP
5
HBA
2
HBD
88.0
PSA (Ų)
0.50
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H34N4O2
MW 410.56
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 0.23

Activity Summary

IC50 1 meas. best 9.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Integrin alpha-V/beta-3
CHEMBL1907598
 IC50 9.28 9.28 0.5 1

Pharmacokinetic Data

Parameter Value Units Species
CL - - Canis lupus familiaris
F - % Canis lupus familiaris
T1/2 - - Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Integrin alpha-V/beta-3 IC50 = 0.52 nM 9.28 Inhibitory activity against alpha v beta-3 receptor using scintillation proximit... 15369386

Literature References

PubMed DOI Target Context # Activities
15369386 10.1021/jm049874c ADMET 4
15369386 10.1021/jm049874c Integrin alpha-V/beta-3 1
15369386 10.1021/jm049874c No relevant target 1

Data from ChEMBL 36 via Core Engine