Compound Detail

CHEMBL183148

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CCCN(CCC)c1cc(C)nc2c(-c3ncc([N+](=O)[O-])cc3C)c(C)nn12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL183148
Phase	Preclinical
Structure Type	MOL
InChI Key	GYFFFGHMKGSACD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

382.5

MW (Da)

4.25

ALogP

HBA

HBD

89.5

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.75

Ki 2 meas. best 8.04

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Corticotropin-releasing factor receptor 1 CHEMBL1800	Ki	8.04	8.04	9.1	2
Corticotropin-releasing factor receptor 1 CHEMBL1800	IC50	6.75	6.75	180.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Corticotropin-releasing factor receptor 1	Ki	=	9.1	nM	8.04	Binding affinity for recombinant human CRF1 receptor	15225703
Corticotropin-releasing factor receptor 1	Ki	=	9.1	nM	8.04	Inhibition of [125I]o-CRF binding to CHO cells expressing human CRF1 receptor	15341493
Corticotropin-releasing factor receptor 1	IC50	=	180.0	nM	6.75	Inhibition of CRF-stimulated cAMP production in cells expressing CRF1 receptor	15225703
Corticotropin-releasing factor receptor 1	IC50	=	180.0	nM	6.75	Inhibition of [125I]o-CRF binding to CHO cells expressing human CRF1 receptor	15341493

PubMed	DOI	Target Context	# Activities
15225703	10.1016/j.bmcl.2004.05.056	Corticotropin-releasing factor receptor 1	2
15341493	10.1021/jm040058e	Corticotropin-releasing factor receptor 1	2

Data from ChEMBL 36 via Core Engine