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Compound Detail

CHEMBL167017

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CCCCC(CC)Oc1nc(C)nc2c1ncn2-c1ccc(C(C)C)cc1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL167017
Phase Preclinical
Structure Type MOL
InChI Key CLKMAPNSJGSCMG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

445.4
MW (Da)
6.36
ALogP
5
HBA
0
HBD
52.8
PSA (Ų)
0.41
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 C22H29BrN4O
MW 445.41
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.50

Activity Summary

Ki 1 meas. best 8.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Corticotropin-releasing factor receptor 1
CHEMBL1800
 Ki 8.54 8.54 2.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Corticotropin-releasing factor receptor 1 Ki = 2.9 nM 8.54 Binding affinity to recombinant human Corticotropin releasing factor receptor 1 ... 10072681

Literature References

PubMed DOI Target Context # Activities
10072681 10.1021/jm980224g Corticotropin-releasing factor receptor 1 1

Data from ChEMBL 36 via Core Engine