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Compound Detail

CHEMBL423444

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CCCCN(CC)c1nc(C)nc2c1nc(C)n2-c1c(Cl)cc(OC)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL423444
Phase Preclinical
Structure Type MOL
InChI Key KPNYSGAVVUSZPQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

417.9
MW (Da)
4.73
ALogP
7
HBA
0
HBD
65.3
PSA (Ų)
0.53
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H28ClN5O2
MW 417.94
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.26

Activity Summary

Ki 1 meas. best 8.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Corticotropin-releasing factor receptor 1
CHEMBL1800
 Ki 8.46 8.46 3.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Corticotropin-releasing factor receptor 1 Ki = 3.5 nM 8.46 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