Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL195699

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCCC(CCC)N1CCc2cn(-c3ccc(OC)nc3OC)c3nc(C)cc1c23
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL195699
Phase Preclinical
Structure Type MOL
InChI Key DLBKNANKHOIPIU-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
4
PK Parameters
3
Publications
0
Known Names

Molecular Properties

408.6
MW (Da)
5.08
ALogP
6
HBA
0
HBD
52.4
PSA (Ų)
0.52
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 C24H32N4O2
MW 408.55
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.80

Activity Summary

IC50 1 meas. best 7.54
Ki 1 meas. best 8.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Corticotropin-releasing factor receptor 1
CHEMBL1800
 Ki 8.27 8.27 5.4 1
Corticotropin releasing factor receptor
CHEMBL2111360
 IC50 7.54 7.54 29.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 70.0 mL.min-1.kg-1 Rattus norvegicus
F 50.0 % Rattus norvegicus
T1/2 10.0 hr Rattus norvegicus
Vd 62.0 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Corticotropin-releasing factor receptor 1 Ki = 5.4 nM 8.27 Inhibition of [125I]sauvagine binding to corticotropin releasing factor receptor... 15943483
Corticotropin releasing factor receptor IC50 = 29.0 nM 7.54 Inhibition of corticotropin releasing factor stimulated adrenocorticotropic horm... 15943483

Literature References

PubMed DOI Target Context # Activities
15943483 10.1021/jm050070m ADMET 4
15943483 10.1021/jm050070m Corticotropin-releasing factor receptor 1 1
15943483 10.1021/jm050070m Corticotropin releasing factor receptor 1

Data from ChEMBL 36 via Core Engine