Compound Detail

CHEMBL3234564

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Cc1cc(N2CCN(C)CC2)nc(N2CCC[C@@H](C(=O)NCCc3ccc(C#N)cc3)C2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3234564
Phase	Preclinical
Structure Type	MOL
InChI Key	JUZFKXCBDWBAPH-JOCHJYFZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

447.6

MW (Da)

1.98

ALogP

HBA

HBD

88.4

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 7.12

IC50 1 meas. best 5.51

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
G-protein coupled bile acid receptor 1 CHEMBL5409	EC50	7.12	7.12	76.0	1
G-protein coupled bile acid receptor 1 CHEMBL1255150	EC50	6.72	6.72	190.0	1
Transcriptional regulator ERG CHEMBL1293191	IC50	5.51	5.51	3100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
G-protein coupled bile acid receptor 1	EC50	=	76.0	nM	7.12	Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellul...	24666203
G-protein coupled bile acid receptor 1	EC50	=	190.0	nM	6.72	Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellul...	24666203
Transcriptional regulator ERG	IC50	=	3100.0	nM	5.51	Inhibition of human ERG by patch clamp method	24666203

PubMed	DOI	Target Context	# Activities
24666203	10.1021/jm401731q	G-protein coupled bile acid receptor 1	4
24666203	10.1021/jm401731q	No relevant target	1
24666203	10.1021/jm401731q	Cytochrome P450 3A4	1
24666203	10.1021/jm401731q	Transcriptional regulator ERG	1

Data from ChEMBL 36 via Core Engine