Compound Detail

CHEMBL4780673

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Cc1c(Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2F)nc2ccc(-c3cnn(C4CC4)c3)cn2c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4780673
Phase	Preclinical
Structure Type	MOL
InChI Key	JYTISQGEFSHUIR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

537.6

MW (Da)

3.02

ALogP

HBA

HBD

104.8

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug Chemical Probe

IC50 5 meas. best 7.8

Kd 5 meas. best 7.21

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nucleosome-remodeling factor subunit BPTF CHEMBL3085621	IC50	7.8	7.66	16.0	2
Histone acetyltransferase KAT2A CHEMBL5501	Kd	7.21	7.21	62.0	1
Chromatin remodeling regulator CECR2 CHEMBL3108639	Kd	7.18	7.18	66.0	1
Nucleosome-remodeling factor subunit BPTF CHEMBL3085621	Kd	7.15	7.15	71.0	2
Histone acetyltransferase KAT2B CHEMBL5500	Kd	7.13	7.13	74.0	1
D(3) dopamine receptor CHEMBL234	IC50	5.46	5.46	3500.0	1
Histamine H3 receptor CHEMBL264	IC50	5.4	5.4	4000.0	1
Adenosine receptor A3 CHEMBL256	IC50	5.31	5.31	4900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nucleosome-remodeling factor subunit BPTF	IC50	=	16.0	nM	7.8	Affinity On-target Cellular interaction (NanoBRET assay (HEK293T cells)) EUB0000...	-
Nucleosome-remodeling factor subunit BPTF	IC50	=	30.0	nM	7.52	Selectivity interaction (AlphaScreen) EUB0000253b BPTF	-
Histone acetyltransferase KAT2A	Kd	=	62.0	nM	7.21	Selectivity interaction (BROMOscan™ panel (DiscoverX)) EUB0000253b KAT2A	-
Chromatin remodeling regulator CECR2	Kd	=	66.0	nM	7.18	Selectivity interaction (BROMOscan™ panel (DiscoverX)) EUB0000253b CECR2	-
Nucleosome-remodeling factor subunit BPTF	Kd	=	71.0	nM	7.15	Binding affinity to BPTF (unknown origin)	34375106
Nucleosome-remodeling factor subunit BPTF	Kd	=	71.0	nM	7.15	Affinity Biochemical interaction (BioLayer Interferometry assay (BLI)) EUB000025...	-
Histone acetyltransferase KAT2B	Kd	=	74.0	nM	7.13	Selectivity interaction (BROMOscan™ panel (DiscoverX)) EUB0000253b KAT2B	-
D(3) dopamine receptor	IC50	=	3500.0	nM	5.46	Selectivity interaction (NIBR principial panel (12 GPCRs, 3 nuclear receptors, 3...	-
Histamine H3 receptor	IC50	=	4000.0	nM	5.4	Selectivity interaction (NIBR principial panel (12 GPCRs, 3 nuclear receptors, 3...	-
Adenosine receptor A3	IC50	=	4900.0	nM	5.31	Selectivity interaction (NIBR principial panel (12 GPCRs, 3 nuclear receptors, 3...	-

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL4689842	HEK-293T	428
-	10.6019/CHEMBL4689842	U2OS	427
-	10.6019/CHEMBL4689842	Fibroblast	427
-	10.6019/CHEMBL5674860	Colon cancer organoid	12
-	10.6019/CHEMBL5724558	Colon cancer organoid	12
-	10.6019/CHEMBL5608141	Colon cancer organoid	6
-	10.1158/2159-8290.CD-23-0050	Colon cancer organoid	5
-	10.6019/CHEMBL5212743	Chromatin remodeling regulator CECR2	3
-	10.6019/CHEMBL5212743	Histone acetyltransferase KAT2B	3
-	10.6019/CHEMBL5212743	Histone acetyltransferase KAT2A	2
-	10.6019/CHEMBL5212743	Nucleosome-remodeling factor subunit BPTF	2
-	10.6019/CHEMBL5060014	Glycogen synthase kinase-3 beta	1
-	10.6019/CHEMBL5060014	Mitogen-activated protein kinase 1	1
-	10.6019/CHEMBL5060014	Transcription intermediary factor 1-alpha	1
-	10.6019/CHEMBL5060014	Fibroblast growth factor receptor 3	1
-	10.6019/CHEMBL5060014	Cyclin-dependent kinase 2	1
-	10.6019/CHEMBL5212743	Adenosine receptor A3	1
-	10.6019/CHEMBL5060014	Peregrin	1
-	10.6019/CHEMBL5060014	Aurora kinase A	1
-	10.6019/CHEMBL5060014	Tyrosine-protein kinase ABL1	1

Data from ChEMBL 36 via Core Engine