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Compound Detail

CHEMBL168497

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CCCN(CCC)c1nc(C)nc(N(CC)c2ccc(N(C)C)cc2C(F)(F)F)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL168497
Phase Preclinical
Structure Type MOL
InChI Key QADWFPRBMZALOX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

424.5
MW (Da)
5.05
ALogP
6
HBA
0
HBD
48.4
PSA (Ų)
0.56
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H31F3N6
MW 424.52
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.30

Activity Summary

Ki 1 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Corticotropin-releasing factor receptor 1
CHEMBL1800
 Ki 8.22 8.22 6.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Corticotropin-releasing factor receptor 1 Ki = 6.0 nM 8.22 Binding affinity for human recombinant corticotropin releasing factor receptor 1 10072679

Literature References

PubMed DOI Target Context # Activities
10072679 10.1021/jm980222w Corticotropin-releasing factor receptor 1 1

Data from ChEMBL 36 via Core Engine