Compound Detail

CHEMBL3900452

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Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCN1CCN(C)CC1)c1nnc(C)n1-2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3900452
Phase	Preclinical
Structure Type	MOL
InChI Key	CVPIVJUAWTWRAZ-NRFANRHFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

526.1

MW (Da)

3.55

ALogP

HBA

HBD

78.7

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 9.23

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bromodomain-containing protein 4 CHEMBL1163125	IC50	9.23	8.915	0.6	6

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bromodomain-containing protein 4	IC50	=	0.5843	nM	9.23	Alpha Assay: BRD4(2): Assays were performed as described previously with minor m...	-
Bromodomain-containing protein 4	IC50	=	0.584	nM	9.23	Binding Assay: All reagents were diluted in 50 mM HEPES, 100 mM NaCl, 0.1% BSA, ...	-
Bromodomain-containing protein 4	IC50	=	0.584	nM	9.23	Alpha-assay: The binding activity of lead compounds with the BRD4 site 2 was det...	-
Bromodomain-containing protein 4	IC50	=	2.493	nM	8.6	Alpha Assay: BRD4(1): Assays were performed as described previously with minor m...	-
Bromodomain-containing protein 4	IC50	=	2.49	nM	8.6	Binding Assay: All reagents were diluted in 50 mM HEPES, 100 mM NaCl, 0.1% BSA, ...	-
Bromodomain-containing protein 4	IC50	=	2.49	nM	8.6	Alpha-assay: The binding activity of lead compounds with the BRD4 site 1 was det...	-

Data from ChEMBL 36 via Core Engine