Compound Detail

CHEMBL4536197

A-486

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CNC(=O)Nc1ccc2c(c1)[C@@]1(CC2)OC(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(F)(F)F)C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4536197
Name	A-486
Phase	Preclinical
Structure Type	MOL
InChI Key	MTTJOZOOUCZVHO-LFPIHBKWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

536.5

MW (Da)

3.68

ALogP

HBA

HBD

108.0

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 9 meas. best 5.96

IC50 3 meas. best 5.04

Kd 2 meas. best 4.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
D(3) dopamine receptor CHEMBL234	Ki	5.96	5.9467	1096.5	3
Unchecked CHEMBL612545	Ki	5.6	5.595	2511.9	2
Gamma-aminobutyric acid receptor subunit alpha-1 CHEMBL1962	Ki	5.59	5.59	2577.0	1
Sigma intracellular receptor 2 CHEMBL4105907	Ki	5.5	5.4933	3162.3	3
CREB-binding protein CHEMBL5747	IC50	5.04	5.04	9032.0	3
Histone acetyltransferase p300 CHEMBL3784	Kd	4.7	4.7	20000.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
D(3) dopamine receptor	Ki	=	1096.48	nM	5.96	GPCRScan assay: inhibition of D3	-
D(3) dopamine receptor	Ki	=	1136.58	nM	5.94	GPCRScan assay: inhibition of D3	-
D(3) dopamine receptor	Ki	=	1137.0	nM	5.94	Selectivity interaction (GPCR panel (PDSP screen)) EUB0000326a DRD3	-
Unchecked	Ki	=	2511.89	nM	5.6	GPCRScan assay: inhibition of GABA/PBR	-
Unchecked	Ki	=	2577.3	nM	5.59	GPCRScan assay: inhibition of GABA/PBR	-
Gamma-aminobutyric acid receptor subunit alpha-1	Ki	=	2577.0	nM	5.59	Selectivity interaction (GPCR panel (PDSP screen)) EUB0000326a GABRA1	-
Sigma intracellular receptor 2	Ki	=	3162.28	nM	5.5	GPCRScan assay: inhibition of Sigma 2	-
Sigma intracellular receptor 2	Ki	=	3272.55	nM	5.49	GPCRScan assay: inhibition of Sigma 2	-
Sigma intracellular receptor 2	Ki	=	3273.0	nM	5.49	Selectivity interaction (GPCR panel (PDSP screen)) EUB0000326a TMEM97	-
CREB-binding protein	IC50	=	9032.0	nM	5.04	Time-resolved fluorescence energy transfer (TR-FRET) measuring acetylation of a ...	-
CREB-binding protein	IC50	=	9032.0	nM	5.04	Affinity Biochemical interaction (TR-FRET assay (BHC domains)) EUB0000326a CREBB...	-
CREB-binding protein	IC50	=	9032.0	nM	5.04	Inhibition of N-terminal 6His-Flag tagged CBP-BHC domain (1072 to 1859 residues)...	28953875
Histone acetyltransferase p300	Kd	=	20000.0	nM	4.7	Surface plasmon resonance (Biocore)	-
Histone acetyltransferase p300	Kd	=	20000.0	nM	4.7	Binding affinity to recombinant human p300 HAT domain expressed in Escherichia c...	28953875

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL4689842	HEK-293T	262
-	10.6019/CHEMBL4689842	U2OS	261
-	10.6019/CHEMBL4689842	Fibroblast	261
28953875	10.1038/nature24028	CREB-binding protein/Histone acetyltransferase p300	30
-	10.6019/CHEMBL4507259	Tyrosine-protein kinase ABL1	15
28953875	10.1038/nature24028	Unchecked	13
-	10.6019/CHEMBL4507259	Epidermal growth factor receptor	12
-	10.6019/CHEMBL5724558	Colon cancer organoid	12
-	10.6019/CHEMBL5674860	Colon cancer organoid	12
-	10.6019/CHEMBL4507259	Receptor-type tyrosine-protein kinase FLT3	11
-	10.6019/CHEMBL4507259	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	10
-	10.6019/CHEMBL4507259	Mast/stem cell growth factor receptor Kit	9
-	10.6019/CHEMBL5608141	Colon cancer organoid	6
-	10.1158/2159-8290.CD-23-0050	Colon cancer organoid	5
28953875	10.1038/nature24028	Androgen receptor	5
-	10.6019/CHEMBL4507259	GABA-A receptor; anion channel	4
28953875	10.1038/nature24028	Histone acetyltransferase p300	4
-	10.6019/CHEMBL4507259	Proto-oncogene tyrosine-protein kinase receptor Ret	4
-	10.6019/CHEMBL4507259	Unchecked	3
-	10.6019/CHEMBL4507259	Hepatocyte growth factor receptor	3

Data from ChEMBL 36 via Core Engine