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Compound Detail

CHEMBL566910

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CCCN(CCO)c1nc(C)nc2c1c(C)nn2-c1ccc(OC)cc1C

Basic Information

ChEMBL ID CHEMBL566910
Phase Preclinical
Structure Type MOL
InChI Key FWCKJOIOUMRSPM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
2
Publications
0
Known Names

Molecular Properties

369.5
MW (Da)
2.96
ALogP
7
HBA
1
HBD
76.3
PSA (Ų)
0.69
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H27N5O2
MW 369.47
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.67

Activity Summary

Ki 1 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Corticotropin-releasing factor receptor 1
CHEMBL1800
Ki 6.89 6.89 129.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 80.0 ug ml-1 Homo sapiens
CL 117.0 ug ml-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
19782566 10.1016/j.bmcl.2009.09.016 Liver microsomes 2
19782566 10.1016/j.bmcl.2009.09.016 Corticotropin-releasing factor receptor 1 1

Data from ChEMBL 36 via Core Engine