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Compound Detail

CHEMBL65078

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CCCN(CC1CC1)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)c(C)nn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL65078
Phase Preclinical
Structure Type MOL
InChI Key MOFYZEYIRXKTQI-UHFFFAOYSA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

403.4
MW (Da)
5.95
ALogP
4
HBA
0
HBD
33.4
PSA (Ų)
0.51
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24Cl2N4
MW 403.36
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.67

Activity Summary

IC50 3 meas. best 7.54
Ki 3 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Corticotropin-releasing factor receptor 1
CHEMBL1800
 Ki 8.89 8.7267 1.3 3
Corticotropin-releasing factor receptor 1
CHEMBL1800
 IC50 7.54 7.33 29.0 2
Rattus norvegicus
CHEMBL376
 IC50 7.48 7.48 33.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Corticotropin-releasing factor receptor 1 Ki = 1.3 nM 8.89 Binding affinity to the cloned human corticotropin releasing factor receptor 1 15203140
Corticotropin-releasing factor receptor 1 Ki = 1.6 nM 8.8 Inhibition of [125I]o-CRF binding to CHO cells expressing human CRF1 receptor 15341493
Corticotropin-releasing factor receptor 1 Ki = 3.2 nM 8.49 Displacement of [125I]0-CRF from human Corticotropin releasing factor receptor 1... 9873487
Corticotropin-releasing factor receptor 1 IC50 = 29.0 nM 7.54 Inhibition of [125I]o-CRF binding to CHO cells expressing human CRF1 receptor 15341493
Rattus norvegicus IC50 = 33.0 nM 7.48 Inhibition of CRF-stimulated cAMP production in cultured rat anterior pituitary ... 15203140
Corticotropin-releasing factor receptor 1 IC50 = 76.0 nM 7.12 Antagonist activity at human CRF1 receptor 35033884

Literature References

PubMed DOI Target Context # Activities
15203140 10.1016/j.bmcl.2004.05.019 Rattus norvegicus 2
15341493 10.1021/jm040058e Corticotropin-releasing factor receptor 1 2
9873487 10.1016/s0960-894x(98)00372-2 Corticotropin-releasing factor receptor 1 1
15203140 10.1016/j.bmcl.2004.05.019 Corticotropin-releasing factor receptor 1 1
15203140 10.1016/j.bmcl.2004.05.019 No relevant target 1
35033884 10.1016/j.bmc.2022.116614 Corticotropin-releasing factor receptor 1 1

Data from ChEMBL 36 via Core Engine