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Compound Detail

CHEMBL194607

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CCCC(CCC)N1CCc2cn(-c3ccc(S(C)(=O)=O)cc3Cl)c3nc(C)cc1c23
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL194607
Phase Preclinical
Structure Type MOL
InChI Key QEJFIWGXHHJEEF-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
4
PK Parameters
3
Publications
0
Known Names

Molecular Properties

460.0
MW (Da)
5.72
ALogP
5
HBA
0
HBD
55.2
PSA (Ų)
0.45
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H30ClN3O2S
MW 460.04
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.19

Activity Summary

IC50 1 meas. best 6.6
Ki 1 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Corticotropin-releasing factor receptor 1
CHEMBL1800
 Ki 7.89 7.89 13.0 1
Corticotropin releasing factor receptor
CHEMBL2111360
 IC50 6.6 6.6 250.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 152.0 mL.min-1.kg-1 Rattus norvegicus
F 74.0 % Rattus norvegicus
T1/2 5.0 hr Rattus norvegicus
Vd 66.0 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Corticotropin-releasing factor receptor 1 Ki = 13.0 nM 7.89 Inhibition of [125I]sauvagine binding to corticotropin releasing factor receptor... 15943483
Corticotropin releasing factor receptor IC50 = 250.0 nM 6.6 Inhibition of corticotropin releasing factor stimulated adrenocorticotropic horm... 15943483

Literature References

PubMed DOI Target Context # Activities
15943483 10.1021/jm050070m ADMET 4
15943483 10.1021/jm050070m Corticotropin-releasing factor receptor 1 1
15943483 10.1021/jm050070m Corticotropin releasing factor receptor 1

Data from ChEMBL 36 via Core Engine