Compound Detail

CHEMBL1090847

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O=C1CCc2ccccc2N1Cc1ccc2cc3c(cc2n1)C[C@@]1(C3)C(=O)Nc2ncccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1090847
Phase	Preclinical
Structure Type	MOL
InChI Key	GCWWLFCJNPWAEP-MUUNZHRXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

446.5

MW (Da)

4.10

ALogP

HBA

HBD

75.2

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 8.33

Ki 1 meas. best 8.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Calcitonin gene-related peptide type 1 receptor CHEMBL3798	Ki	8.85	8.85	1.4	1
Calcitonin gene-related peptide type 1 receptor CHEMBL3798	IC50	8.33	7.71	4.7	2

Parameter	Value	Units	Species
CL	56.0	mL.min-1.kg-1	Rattus norvegicus
F	3.0	%	Rattus norvegicus
T1/2	0.35	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Calcitonin gene-related peptide type 1 receptor	Ki	=	1.4	nM	8.85	Displacement of [125I]human CLR from human CGRP expressed in HEK293 cells coexpr...	20299218
Calcitonin gene-related peptide type 1 receptor	IC50	=	4.7	nM	8.33	Antagonist activity at human CLR expressed in human HEK293 cells coexpressing hu...	20299218
Calcitonin gene-related peptide type 1 receptor	IC50	=	81.0	nM	7.09	Antagonist activity at human CLR expressed in human HEK293 cells coexpressing hu...	20299218

PubMed	DOI	Target Context	# Activities
20299218	10.1016/j.bmcl.2010.02.086	Calcitonin gene-related peptide type 1 receptor	3
20299218	10.1016/j.bmcl.2010.02.086	Rattus norvegicus	3

Data from ChEMBL 36 via Core Engine