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Compound Detail

CHEMBL168590

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Cc1cc(C)c2c(C#N)cn(-c3ccc(C(C)C)cc3Br)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL168590
Phase Preclinical
Structure Type MOL
InChI Key PIGVJMHCKKTORD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

368.3
MW (Da)
5.40
ALogP
3
HBA
0
HBD
41.6
PSA (Ų)
0.61
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18BrN3
MW 368.28
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.12

Activity Summary

Ki 1 meas. best 6.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Corticotropin-releasing factor receptor 1
CHEMBL4649
 Ki 6.44 6.44 363.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Corticotropin-releasing factor receptor 1 Ki = 363.0 nM 6.44 Binding affinity was determined against corticotropin releasing factor receptor ... 10072680

Literature References

PubMed DOI Target Context # Activities
10072680 10.1021/jm980223o Corticotropin-releasing factor receptor 1 1

Data from ChEMBL 36 via Core Engine