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Compound Detail

CHEMBL45187

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CCC(CC)Nc1cc(C)nc2c(-c3ccc(OC)cc3C)c(C)nn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL45187
Phase Preclinical
Structure Type MOL
InChI Key QBBJSFUFEUXTNU-UHFFFAOYSA-N
2
Targets
7
Activities
3
Assay Types
4
PK Parameters
7
Publications
0
Known Names

Molecular Properties

352.5
MW (Da)
4.93
ALogP
5
HBA
1
HBD
51.5
PSA (Ų)
0.68
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H28N4O
MW 352.48
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.24

Activity Summary

Ki 4 meas. best 9.0
IC50 2 meas. best 8.0
Kd 1 meas. best 9.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Corticotropin-releasing factor receptor 1
CHEMBL1800
 Kd 9.55 9.55 0.3 1
Corticotropin-releasing factor receptor 1
CHEMBL1800
 Ki 9.0 8.955 1.0 4
Corticotropin-releasing factor receptor 1
CHEMBL1800
 IC50 8.0 8.0 10.0 1
HEK293
CHEMBL614818
 IC50 5.0 5.0 10000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 816.67 mL.min-1.kg-1 Canis lupus familiaris
T1/2 5.5 hr Homo sapiens
T1/2 46.4 hr Canis lupus familiaris
T1/2 45.1 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Corticotropin-releasing factor receptor 1 Kd = 0.279 nM 9.55 Binding affinity to recombinant human CRF1 receptor expressed in CHO cells 21889333
Corticotropin-releasing factor receptor 1 Ki = 1.0 nM 9.0 Compound was tested for the binding affinity to human corticotropin releasing fa... 10794681
Corticotropin-releasing factor receptor 1 Ki = 1.0 nM 9.0 Displacement of [125I]CRF from human corticotropin-releasing factor receptor 1 e... 21865047
Corticotropin-releasing factor receptor 1 Ki = 1.0 nM 9.0 Displacement of [125I-Tyr0]-CRF from recombinant human CRF1 receptor 27894044
Corticotropin-releasing factor receptor 1 Ki = 1.5 nM 8.82 Antagonist activity at recombinant human CRF1 receptor expressed in CHO cells as... 21889333
Corticotropin-releasing factor receptor 1 IC50 = 10.0 nM 8.0 Antagonist activity at human corticotropin-releasing factor receptor 1 expressed... 21865047
HEK293 IC50 = 10000.0 nM 5.0 Inhibition of h- CRF mediated increase in adenylate cyclase activity was evaluat... 10794681

Literature References

PubMed DOI Target Context # Activities
21889333 10.1016/j.bmcl.2011.08.040 Corticotropin-releasing factor receptor 1 4
27894044 10.1016/j.ejmech.2016.11.019 Canis familiaris 4
10794681 10.1021/jm990590f Rattus norvegicus 3
21865047 10.1016/j.bmc.2011.07.055 Corticotropin-releasing factor receptor 1 2
10794681 10.1021/jm990590f Corticotropin-releasing factor receptor 1 1
10794681 10.1021/jm990590f HEK293 1
27894044 10.1016/j.ejmech.2016.11.019 Corticotropin-releasing factor receptor 1 1

Data from ChEMBL 36 via Core Engine