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Compound Detail

CHEMBL2094064

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CCCC[C@H](c1ccccc1)N(CCC)c1nc(-c2ccc(OC)cc2C)n(C)n1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2094064
Phase Preclinical
Structure Type MOL
InChI Key VMMXRHWPIRCZNY-GNAFDRTKSA-N
Parent Compound CHEMBL2109726
Active Moiety CHEMBL2109726
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

406.6
MW (Da)
5.95
ALogP
5
HBA
0
HBD
43.2
PSA (Ų)
0.42
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H35ClN4O
MW 443.04
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.74

Activity Summary

Ki 1 meas. best 6.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Corticotropin-releasing factor receptor 1
CHEMBL1800
 Ki 6.46 6.46 350.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Corticotropin-releasing factor receptor 1 Ki = 350.0 nM 6.46 Inhibition of [125I][Tyr0]-sauvagine binding to human Corticotropin releasing fa... 15743196

Literature References

PubMed DOI Target Context # Activities
15743196 10.1021/jm049339c Corticotropin-releasing factor receptor 1 1
15743196 10.1021/jm049339c Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine