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Compound Detail

CHEMBL399877

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CCO[C@H]1Cc2ccccc2[C@@H]1Nc1nc(CC)c(Oc2cc(C)ccn2)nc1CC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL399877
Phase Preclinical
Structure Type MOL
InChI Key ZMRNNGNFCBYSLG-GMAHTHKFSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

418.5
MW (Da)
5.21
ALogP
6
HBA
1
HBD
69.2
PSA (Ų)
0.54
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 C25H30N4O2
MW 418.54
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.34

Activity Summary

Ki 1 meas. best 5.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Corticotropin-releasing factor receptor 1
CHEMBL1800
 Ki 5.26 5.26 5473.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Corticotropin-releasing factor receptor 1 Ki = 5473.0 nM 5.26 Displacement of [125I]Tyr-o-CRF from CRF1 receptor in IMR32 cells 17888659

Literature References

PubMed DOI Target Context # Activities
17888659 10.1016/j.bmcl.2007.09.008 Corticotropin-releasing factor receptor 1 1

Data from ChEMBL 36 via Core Engine