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Compound Detail

CHEMBL178702

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CCCN(c1nc(-c2ccc(Cl)cc2OC)n(C)n1)C(C(C)C)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL178702
Phase Preclinical
Structure Type MOL
InChI Key PJFZEWYWLVQUCG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

378.9
MW (Da)
5.04
ALogP
5
HBA
0
HBD
43.2
PSA (Ų)
0.64
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H31ClN4O
MW 378.95
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.88

Activity Summary

Ki 1 meas. best 6.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Corticotropin-releasing factor receptor 1
CHEMBL1800
 Ki 6.04 6.04 910.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Corticotropin-releasing factor receptor 1 Ki = 910.0 nM 6.04 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

Data from ChEMBL 36 via Core Engine