Compound Detail

CHEMBL5085444

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COc1ccc2c(c1)N(CCC/C=C\c1cccc3c1N[C@H](C)CC(=O)N3)CCC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5085444
Phase	Preclinical
Structure Type	MOL
InChI Key	VBTDHMQUNCGCSZ-MPYGFJLXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

405.5

MW (Da)

5.08

ALogP

HBA

HBD

53.6

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Kd 4 meas. best 6.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CREB-binding protein CHEMBL5747	Kd	6.5	6.49	316.2	2
Bromodomain-containing protein 4 CHEMBL1163125	Kd	5.93	5.81	1170.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CREB-binding protein	Kd	=	316.23	nM	6.5	Binding affinity to human CREBBP bromodomain expressed in Escherichia coli BL21 ...	34255515
CREB-binding protein	Kd	=	329.0	nM	6.48	Binding affinity to human CREBBP bromodomain expressed in Escherichia coli BL21 ...	34255515
Bromodomain-containing protein 4	Kd	=	1170.0	nM	5.93	Binding affinity to human BRD4 bromodomain 1 assessed as dissociation constant b...	34255515
Bromodomain-containing protein 4	Kd	=	2030.0	nM	5.69	Binding affinity to human BRD4 bromodomain 1 assessed as dissociation constant b...	34255515

PubMed	DOI	Target Context	# Activities
34255515	10.1021/acs.jmedchem.1c00348	CREB-binding protein	2
34255515	10.1021/acs.jmedchem.1c00348	Bromodomain-containing protein 4	2
34255515	10.1021/acs.jmedchem.1c00348	Unchecked	1

Data from ChEMBL 36 via Core Engine