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Compound Detail

CHEMBL482950

PEXACERFONT
🧪 Phase III
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🧪 Phase III
CC[C@@H](C)Nc1nc(C)nc2c(-c3ccc(OC)nc3C)c(C)nn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL482950
Name PEXACERFONT
Phase Phase III
Structure Type MOL
InChI Key LBWQSAZEYIZZCE-SNVBAGLBSA-N

Known Names

BMS-562086 Bms562086 CRF1 ANTAGONIST Dpc-a69448 Pexacerfont
4
Targets
8
Activities
2
Assay Types
30
PK Parameters
20
Publications
5
Known Names
3
Indications
1
Mechanisms

Molecular Properties

340.4
MW (Da)
3.33
ALogP
7
HBA
1
HBD
77.2
PSA (Ų)
0.77
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Natural Product
USAN Stem -cerfont
USAN Year 2007

Extended Properties

Molecular Formula C18H24N6O
MW 340.43
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.50

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Corticotropin releasing factor receptor 1 antagonist ANTAGONIST Corticotropin-releasing factor receptor 1 ✓ ✓

Indications

Anxiety Disorders Irritable Bowel Syndrome Depressive Disorder, Major

Activity Summary

IC50 7 meas. best 8.35
Ki 1 meas. best 5.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Corticotropin-releasing factor receptor 1
CHEMBL1800
 IC50 8.35 7.6767 4.5 3
Corticotropin-releasing factor receptor 1
CHEMBL4649
 IC50 8.21 7.77 6.1 3
Adenosine receptor A1
CHEMBL318
 Ki 5.58 5.58 2660.0 1
Substance-K receptor
CHEMBL2327
 IC50 5.31 5.31 4900.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 687.67 ng.hr.mL-1 Canis lupus familiaris
AUC 1979464.28 ng.hr.mL-1 Rattus norvegicus
AUC 4051.12 ng.hr.mL-1 Pan troglodytes
AUC 3983.03 ng.hr.mL-1 Pan troglodytes
AUC 987.25 ng.hr.mL-1 Rattus norvegicus
AUC 1979.6 ng.hr.mL-1 Rattus norvegicus
AUC 1462.49 ng.hr.mL-1 Canis lupus familiaris
AUC 4439.21 ng.hr.mL-1 Canis lupus familiaris
AUC 4051.12 ng.hr.mL-1 Pan troglodytes
AUC 4731.98 ng.hr.mL-1 Pan troglodytes
CL 17.9 mL.min-1.kg-1 Rattus norvegicus
CL 2.0 mL.min-1.kg-1 Pan troglodytes
CL 17.9 mL.min-1.kg-1 Rattus norvegicus
CL 11.6 mL.min-1.kg-1 Canis lupus familiaris
CL 2.0 mL.min-1.kg-1 Pan troglodytes
Cmax 301.3 nM Canis lupus familiaris
Cmax 1260.8 nM Rattus norvegicus
Cmax 840.0 nM Pan troglodytes
Cmax 1261.0 nM Rattus norvegicus
Cmax 1798.0 nM Canis lupus familiaris
Cmax 1070.0 nM Pan troglodytes
F 49.0 % Pan troglodytes
F 40.0 % Rattus norvegicus
F 40.1 % Rattus norvegicus
F 58.8 % Canis lupus familiaris
F 58.5 % Pan troglodytes
T1/2 10.7 hr Canis lupus familiaris
T1/2 13.5 hr Rattus norvegicus
T1/2 30.0 hr Pan troglodytes
T1/2 26.0 hr Pan troglodytes

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Corticotropin-releasing factor receptor 1 IC50 = 4.5 nM 8.35 Displacement of [125I]Tyr0-ovine CRF from CRF1 receptor in human IMR32 cells 19361209
Corticotropin-releasing factor receptor 1 IC50 = 6.1 nM 8.21 Displacement of [125I]Tyro-rat/human CRF from CRF1 receptor in rat cortical memb... 19361209
Corticotropin-releasing factor receptor 1 IC50 = 6.1 nM 8.21 Displacement of [125I]-sauvagine from rat CRF-1 receptor expressed in human IMR-... 21618986
Corticotropin-releasing factor receptor 1 IC50 = 6.1 nM 8.21 Antagonist activity at human CRF1 receptor 22381334
Corticotropin-releasing factor receptor 1 IC50 = 129.0 nM 6.89 Antagonist activity at CRF1 receptor in rat pituitary cells assessed as inhibiti... 19361209
Corticotropin-releasing factor receptor 1 IC50 = 340.0 nM 6.47 Displacement of ovine [125-I]-CRF from human CRF1 receptor expressed in CHO cell... 28174066
Adenosine receptor A1 Ki = 2660.0 nM 5.58 Binding affinity to rat adenosine A1 receptor expressed in CHO cells 19361209
Substance-K receptor IC50 = 4900.0 nM 5.31 Binding affinity to human neurokinin 2 receptor 19361209

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5724801 Fibroblast 304
- 10.6019/CHEMBL5058577 HEK-293T 304
- 10.6019/CHEMBL5058577 U2OS 304
- 10.6019/CHEMBL5724801 HEK-293T 304
- 10.6019/CHEMBL5724801 U2OS 304
- 10.6019/CHEMBL5058577 Fibroblast 304
19361209 10.1021/jm900025h Canis familiaris 55
22381334 10.1124/dmd.111.043596 ADMET 48
19361209 10.1021/jm900025h Rattus norvegicus 39
22381334 10.1124/dmd.111.043596 Liver microsome 18
- 10.6019/CHEMBL5058564 Fibroblast 9
22381334 10.1124/dmd.111.043596 Rattus norvegicus 9
22381334 10.1124/dmd.111.043596 Canis familiaris 9
22381334 10.1124/dmd.111.043596 Pan troglodytes 9
19361209 10.1021/jm900025h Pan troglodytes 8
22381334 10.1124/dmd.111.043596 Serum 6
19361209 10.1021/jm900025h No relevant target 5
- 10.6019/CHEMBL5058564 HEK-293T 5
- 10.6019/CHEMBL5058564 U2OS 4
19361209 10.1021/jm900025h Corticotropin-releasing factor receptor 1 4

Data from ChEMBL 36 via Core Engine