Compound Detail

CHEMBL4061254

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CNC(=O)c1c[nH]c2c(C(C)C)nc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)cc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4061254
Phase	Preclinical
Structure Type	MOL
InChI Key	IQJHFWBVPBSSGR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

478.6

MW (Da)

5.47

ALogP

HBA

HBD

78.8

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.7

Kd 4 meas. best 5.44

EC50 1 meas. best 7.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CREB-binding protein CHEMBL5747	IC50	8.7	8.6867	2.0	3
CREB-binding protein/Histone acetyltransferase p300 CHEMBL3883300	EC50	7.28	7.28	53.0	1
Bromodomain-containing protein 4 CHEMBL1163125	IC50	5.64	5.64	2300.0	1
Bromodomain-containing protein 9 CHEMBL3108640	Kd	5.44	5.44	3600.0	1
Bromodomain-containing protein 7 CHEMBL3085622	Kd	5.29	5.29	5100.0	1
Transcription intermediary factor 1-alpha CHEMBL3108638	Kd	5.12	5.12	7600.0	1
Bromodomain-containing protein 3 CHEMBL1795186	Kd	5.06	5.06	8700.0	1

Parameter	Value	Units	Species
CL	13.0	mL.min-1.kg-1	Homo sapiens
CL	25.0	mL.min-1.kg-1	Rattus norvegicus
CL	50.0	mL.min-1.kg-1	Mus musculus
CL	18.2	mL.min-1.kg-1	Mus musculus
F	52.0	%	Mus musculus
T1/2	1.3	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CREB-binding protein	IC50	=	2.0	nM	8.7	TR FRET Binding Assay: His/Flag epitope tagged CBP was cloned, expressed, and pu...	-
CREB-binding protein	IC50	=	2.0	nM	8.7	Binding Assay: His/Flag epitope tagged CBP was cloned, expressed, and purified t...	-
CREB-binding protein	IC50	=	2.2	nM	8.66	Inhibition of His tagged recombinant CBP (unknown origin) by TR-FRET assay	29155580
CREB-binding protein/Histone acetyltransferase p300	EC50	=	53.0	nM	7.28	Inhibition of P300/CBP in human MV4-11 cells assessed as reduction in MYC expres...	29155580
Bromodomain-containing protein 4	IC50	=	2300.0	nM	5.64	Inhibition of His tagged recombinant BRD4 bromodomain 1 (unknown origin) by TR-F...	29155580
Bromodomain-containing protein 9	Kd	=	3600.0	nM	5.44	Binding affinity to human BRD9 (R130 to V259) expressed in bacterial cells by Br...	29155580
Bromodomain-containing protein 7	Kd	=	5100.0	nM	5.29	Binding affinity to human BRD7 (L125 to R254) expressed in mammalian cells by Br...	29155580
Transcription intermediary factor 1-alpha	Kd	=	7600.0	nM	5.12	Binding affinity to human TRIM24 (G862 to E980) expressed in bacterial cells by ...	29155580
Bromodomain-containing protein 3	Kd	=	8700.0	nM	5.06	Binding affinity to human BRD3 bromodomain 2 (G306 to P416) expressed in bacteri...	29155580

PubMed	DOI	Target Context	# Activities
29155580	10.1021/acs.jmedchem.7b01372	Mus musculus	4
29155580	10.1021/acs.jmedchem.7b01372	Liver	3
29155580	10.1021/acs.jmedchem.7b01372	CREB-binding protein	2
29155580	10.1021/acs.jmedchem.7b01372	Bromodomain-containing protein 4	1
29155580	10.1021/acs.jmedchem.7b01372	Unchecked	1
29155580	10.1021/acs.jmedchem.7b01372	CREB-binding protein/Histone acetyltransferase p300	1
29155580	10.1021/acs.jmedchem.7b01372	Bromodomain-containing protein 9	1
29155580	10.1021/acs.jmedchem.7b01372	Bromodomain-containing protein 7	1
29155580	10.1021/acs.jmedchem.7b01372	Transcription intermediary factor 1-alpha	1
29155580	10.1021/acs.jmedchem.7b01372	Bromodomain-containing protein 3	1
29155580	10.1021/acs.jmedchem.7b01372	Histone acetyltransferase p300	1

Data from ChEMBL 36 via Core Engine