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Compound Detail

CHEMBL270738

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CCC(CC)Oc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL270738
Phase Preclinical
Structure Type MOL
InChI Key ZSEJGVQTBLJRCQ-UHFFFAOYSA-N
2
Targets
9
Activities
2
Assay Types
9
PK Parameters
8
Publications
0
Known Names

Molecular Properties

327.5
MW (Da)
5.98
ALogP
3
HBA
0
HBD
31.4
PSA (Ų)
0.65
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 C21H29NO2
MW 327.47
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.40

Activity Summary

IC50 7 meas. best 8.17
Ki 2 meas. best 8.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Corticotropin-releasing factor receptor 1
CHEMBL1800
 IC50 8.17 7.605 6.8 2
Corticotropin-releasing factor receptor 1
CHEMBL4649
 IC50 8.17 8.17 6.8 5
Corticotropin-releasing factor receptor 1
CHEMBL4649
 Ki 8.12 8.12 7.6 1
Corticotropin-releasing factor receptor 1
CHEMBL1800
 Ki 8.07 8.07 8.5 1

Pharmacokinetic Data

Parameter Value Units Species
CL 4.1 mL.min-1.kg-1 Canis lupus familiaris
Cmax 5313.46 nM Canis lupus familiaris
Cmax 571.04 nM Canis lupus familiaris
F 3.6 % Canis lupus familiaris
F 37.0 % Canis lupus familiaris
T1/2 8.3 hr Canis lupus familiaris
Tmax 1.5 hr Canis lupus familiaris
Tmax 1.9 hr Canis lupus familiaris
Vd 3.1 L.kg-1 Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Corticotropin-releasing factor receptor 1 IC50 = 6.8 nM 8.17 Inhibition of CRF1 receptor 18260619
Corticotropin-releasing factor receptor 1 IC50 = 6.761 nM 8.17 Displacement of [125]oCRF from rat cortex CRF1 receptor 18260619
Corticotropin-releasing factor receptor 1 IC50 = 6.8 nM 8.17 Displacement of [125]oCRF from rat cortex CRF1 receptor 18260619
Corticotropin-releasing factor receptor 1 IC50 = 6.761 nM 8.17 Displacement of [125I]oCRF from rat CRF1 after 2 hrs by Betaplate scintillation ... 18288792
Corticotropin-releasing factor receptor 1 IC50 = 6.8 nM 8.17 Displacement of [125I]oCRF from rat CRF1 after 2 hrs by Betaplate scintillation ... 18288792
Corticotropin-releasing factor receptor 1 IC50 = 6.8 nM 8.17 Displacement of [125I]-sauvagine from rat CRF-1 receptor expressed in human IMR-... 21618986
Corticotropin-releasing factor receptor 1 Ki = 7.6 nM 8.12 Antagonist activity at rat cortex CRF1 receptor assessed as inhibition of CRF-st... 18260619
Corticotropin-releasing factor receptor 1 Ki = 8.5 nM 8.07 Antagonist activity at human CRF1 receptor endogenously expressed in human IMR32... 18260619
Corticotropin-releasing factor receptor 1 IC50 = 92.0 nM 7.04 Displacement of ovine [125I]CRF from human CRF1 receptor expressed in CHO cells 21414781

Literature References

PubMed DOI Target Context # Activities
18288792 10.1021/jm070579c Canis familiaris 10
18260619 10.1021/jm070578k Corticotropin-releasing factor receptor 1 5
18260619 10.1021/jm070578k No relevant target 4
18260619 10.1021/jm070578k Rattus norvegicus 4
18288792 10.1021/jm070579c Corticotropin-releasing factor receptor 1 2
18288792 10.1021/jm070579c Rattus norvegicus 2
21414781 10.1016/j.bmcl.2011.02.086 Corticotropin-releasing factor receptor 1 1
21618986 10.1021/jm200365y Corticotropin-releasing factor receptor 1 1

Data from ChEMBL 36 via Core Engine