Compound Detail

CHEMBL4077274

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Cc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCN(C)C4)cc(C)c1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4077274
Phase	Preclinical
Structure Type	MOL
InChI Key	PXJZRFLBUBYEPV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

341.4

MW (Da)

2.96

ALogP

HBA

HBD

69.2

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 6.37

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bromodomain-containing protein 4 CHEMBL1163125	IC50	6.37	6.1933	430.0	6
HCT-116 CHEMBL394	IC50	5.88	5.88	1330.0	1
MCF7 CHEMBL387	IC50	5.79	5.79	1620.0	1
MDA-MB-231 CHEMBL400	IC50	5.49	5.49	3270.0	1
Bromodomain-containing protein 2 CHEMBL1293289	IC50	4.61	4.61	24600.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bromodomain-containing protein 4	IC50	=	430.0	nM	6.37	Inhibition of His/thioredoxin-tagged human recombinant BRD4 bromodomain-1 (43 to...	29172540
Bromodomain-containing protein 4	IC50	=	470.0	nM	6.33	Inhibition of recombinant human BRD4 bromodomain-1 (49 to 170 residues) expresse...	29172540
Bromodomain-containing protein 4	IC50	=	470.0	nM	6.33	Inhibition of human 6x-His-tagged BRD4 bromodomain 1 expressed in Escherichia co...	30253095
Bromodomain-containing protein 4	IC50	=	850.0	nM	6.07	Inhibition of GST-tagged BRD4 bromodomain (unknown origin) using biotinylated hi...	32153186
Bromodomain-containing protein 4	IC50	=	930.0	nM	6.03	Inhibition of recombinant human BRD4 bromodomain-1 (342 to 460 residues) express...	29172540
Bromodomain-containing protein 4	IC50	=	930.0	nM	6.03	Inhibition of human 6x-His-tagged BRD4 bromodomain 2 expressed in Escherichia co...	30253095
HCT-116	IC50	=	1330.0	nM	5.88	Antiproliferative activity against human HCT116 cells assessed as reduction in c...	32153186
MCF7	IC50	=	1620.0	nM	5.79	Antiproliferative activity against human MCF7 cells after 24 hrs by MTT assay	29172540
MDA-MB-231	IC50	=	3270.0	nM	5.49	Antiproliferative activity against human MDA-MB-231 cells after 24 hrs by MTT as...	29172540
Bromodomain-containing protein 2	IC50	=	24600.0	nM	4.61	Inhibition of recombinant human N-terminal GST-tagged BRD2 bromodomain-1 (65 to ...	29172540
Bromodomain-containing protein 2	IC50	=	24600.0	nM	4.61	Inhibition of human 6x-His-tagged BRD2 bromodomain 1 expressed in Escherichia co...	30253095

PubMed	DOI	Target Context	# Activities
29172540	10.1021/acs.jmedchem.7b00275	Bromodomain-containing protein 4	30
29172540	10.1021/acs.jmedchem.7b00275	MCF7	24
29172540	10.1021/acs.jmedchem.7b00275	MDA-MB-231	22
29172540	10.1021/acs.jmedchem.7b00275	Mus musculus	12
32153186	10.1021/acs.jmedchem.9b02178	Bromodomain-containing protein 4	7
29172540	10.1021/acs.jmedchem.7b00275	Bromodomain-containing protein 3	2
30253095	10.1021/acs.jmedchem.8b01248	Bromodomain-containing protein 2	2
30253095	10.1021/acs.jmedchem.8b01248	Bromodomain-containing protein 3	2
30253095	10.1021/acs.jmedchem.8b01248	Bromodomain-containing protein 4	2
29172540	10.1021/acs.jmedchem.7b00275	Unchecked	2
29172540	10.1021/acs.jmedchem.7b00275	Bromodomain-containing protein 2	2
29172540	10.1021/acs.jmedchem.7b00275	Elongation factor 2	2
29172540	10.1021/acs.jmedchem.7b00275	MDA-MB-468	2
29172540	10.1021/acs.jmedchem.7b00275	Serine/threonine-protein kinase ULK1	2
29172540	10.1021/acs.jmedchem.7b00275	AMP-activated protein kinase, AMPK	2
36470106	10.1016/j.ejmech.2022.114970	Unchecked	1
32153186	10.1021/acs.jmedchem.9b02178	Mus musculus	1
32153186	10.1021/acs.jmedchem.9b02178	HCT-116	1
29172540	10.1021/acs.jmedchem.7b00275	Bromodomain testis-specific protein	1

Data from ChEMBL 36 via Core Engine