Compound Detail

CHEMBL5092747

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CC(=O)Nc1ccc(-c2cc(-c3ccccc3)nc3cc(C(=O)NCCCn4ccnc4)nn23)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5092747
Phase	Preclinical
Structure Type	MOL
InChI Key	LUURZPBLEVSXGP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

479.5

MW (Da)

4.04

ALogP

HBA

HBD

106.2

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 14 meas. best 6.7

IC50 1 meas. best 5.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Kappa-type opioid receptor CHEMBL237	Ki	6.7	6.7	197.8	2
Unchecked CHEMBL612545	Ki	6.51	6.51	306.4	2
Muscarinic acetylcholine receptor M4 CHEMBL1821	Ki	5.88	5.88	1307.7	2
Peroxisomal N(1)-acetyl-spermine/spermidine oxidase CHEMBL2105	IC50	5.68	5.68	2100.0	1
D(4) dopamine receptor CHEMBL219	Ki	5.47	5.47	3385.3	2
D(3) dopamine receptor CHEMBL234	Ki	5.44	5.44	3603.3	2
Sodium-dependent dopamine transporter CHEMBL238	Ki	5.18	5.18	6549.4	2
Alpha-1B adrenergic receptor CHEMBL232	Ki	5.01	5.01	9772.4	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Kappa-type opioid receptor	Ki	=	197.79	nM	6.7	GPCRScan assay: inhibition of KOR	-
Kappa-type opioid receptor	Ki	=	199.53	nM	6.7	GPCRScan assay: inhibition of KOR	-
Unchecked	Ki	=	306.41	nM	6.51	GPCRScan assay: inhibition of GABA/PBR	-
Unchecked	Ki	=	309.03	nM	6.51	GPCRScan assay: inhibition of GABA/PBR	-
Muscarinic acetylcholine receptor M4	Ki	=	1307.68	nM	5.88	GPCRScan assay: inhibition of M4	-
Muscarinic acetylcholine receptor M4	Ki	=	1318.26	nM	5.88	GPCRScan assay: inhibition of M4	-
Peroxisomal N(1)-acetyl-spermine/spermidine oxidase	IC50	=	2100.0	nM	5.68	HyPerBlu POAX enzymatic assay	-
D(4) dopamine receptor	Ki	=	3385.32	nM	5.47	GPCRScan assay: inhibition of D4	-
D(4) dopamine receptor	Ki	=	3388.44	nM	5.47	GPCRScan assay: inhibition of D4	-
D(3) dopamine receptor	Ki	=	3603.3	nM	5.44	GPCRScan assay: inhibition of D3	-
D(3) dopamine receptor	Ki	=	3630.78	nM	5.44	GPCRScan assay: inhibition of D3	-
Sodium-dependent dopamine transporter	Ki	=	6549.38	nM	5.18	GPCRScan assay: inhibition of DAT	-
Sodium-dependent dopamine transporter	Ki	=	6606.93	nM	5.18	GPCRScan assay: inhibition of DAT	-
Alpha-1B adrenergic receptor	Ki	=	9783.63	nM	5.01	GPCRScan assay: inhibition of Alpha1B	-
Alpha-1B adrenergic receptor	Ki	=	9772.37	nM	5.01	GPCRScan assay: inhibition of Alpha1B	-

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL5058647	Sodium-dependent dopamine transporter	3
-	10.6019/CHEMBL5058647	Alpha-1B adrenergic receptor	3
-	10.6019/CHEMBL5058647	Muscarinic acetylcholine receptor M4	3
-	10.6019/CHEMBL5058647	D(3) dopamine receptor	3
-	10.6019/CHEMBL5058647	Unchecked	3
-	10.6019/CHEMBL5058647	D(4) dopamine receptor	3
-	10.6019/CHEMBL5058647	Kappa-type opioid receptor	3
-	10.6019/CHEMBL5724709	HEK-293T	2
-	10.6019/CHEMBL5724709	Fibroblast	2
-	10.6019/CHEMBL5724709	U2OS	2
-	10.6019/CHEMBL5058647	5-hydroxytryptamine receptor 5A	1
-	10.6019/CHEMBL5724796	Bromodomain-containing protein 4	1
-	10.6019/CHEMBL5058647	Alpha-1A adrenergic receptor	1
-	10.6019/CHEMBL5058647	5-hydroxytryptamine receptor 7	1
-	10.6019/CHEMBL5058647	5-hydroxytryptamine receptor 6	1
-	10.6019/CHEMBL5058647	5-hydroxytryptamine receptor 2C	1
-	10.6019/CHEMBL5058647	5-hydroxytryptamine receptor 2B	1
-	10.6019/CHEMBL5058647	5-hydroxytryptamine receptor 1E	1
-	10.6019/CHEMBL5058647	5-hydroxytryptamine receptor 1A	1
-	10.6019/CHEMBL5058647	5-hydroxytryptamine receptor 1B	1

Data from ChEMBL 36 via Core Engine