Compound Detail

CHEMBL1256863

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NCCc1c[nH]c2ccc(C(N)=O)cc12.O=C(O)/C=C\C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1256863
Phase	Preclinical
Structure Type	MOL
InChI Key	PZQZSWAOVAMBQM-BTJKTKAUSA-N
Parent Compound	CHEMBL18840
Active Moiety	CHEMBL18840

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

203.2

MW (Da)

0.77

ALogP

HBA

HBD

84.9

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 11 meas. best 9.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 7 CHEMBL3155	Ki	9.52	9.23	0.3	2
5-hydroxytryptamine receptor 5A CHEMBL3426	Ki	8.06	8.06	8.6	1
5-hydroxytryptamine receptor 1B CHEMBL1898	Ki	7.95	7.95	11.2	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	7.41	7.41	39.2	1
5-hydroxytryptamine receptor 6 CHEMBL3371	Ki	6.49	6.49	324.9	1
5-hydroxytryptamine receptor 1E CHEMBL2182	Ki	6.02	6.02	949.1	1
5-hydroxytryptamine receptor 2C CHEMBL225	Ki	5.97	5.97	1062.9	1
Alpha-2A adrenergic receptor CHEMBL1867	Ki	5.67	5.67	2157.0	1
Sodium-dependent noradrenaline transporter CHEMBL222	Ki	5.58	5.58	2646.7	1
Sigma intracellular receptor 2 CHEMBL4105907	Ki	5.34	5.34	4571.4	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 7	Ki	=	0.3	nM	9.52	Displacement of [3H]-5-CT from human cloned 5HT7 receptor	22738316
5-hydroxytryptamine receptor 7	Ki	=	1.157	nM	8.94	PDSP Secondary Binding target: HTR7 - Compounds are tested at 10 uM concentratio...	-
5-hydroxytryptamine receptor 5A	Ki	=	8.639	nM	8.06	PDSP Secondary Binding target: HTR5A - Compounds are tested at 10 uM concentrati...	-
5-hydroxytryptamine receptor 1B	Ki	=	11.16	nM	7.95	PDSP Secondary Binding target: HTR1B - Compounds are tested at 10 uM concentrati...	-
5-hydroxytryptamine receptor 1A	Ki	=	39.2	nM	7.41	PDSP Secondary Binding target: HTR1A - Compounds are tested at 10 uM concentrati...	-
5-hydroxytryptamine receptor 6	Ki	=	324.94	nM	6.49	PDSP Secondary Binding target: HTR6 - Compounds are tested at 10 uM concentratio...	-
5-hydroxytryptamine receptor 1E	Ki	=	949.08	nM	6.02	PDSP Secondary Binding target: HTR1E - Compounds are tested at 10 uM concentrati...	-
5-hydroxytryptamine receptor 2C	Ki	=	1062.92	nM	5.97	PDSP Secondary Binding target: HTR2C - Compounds are tested at 10 uM concentrati...	-
Alpha-2A adrenergic receptor	Ki	=	2157.0	nM	5.67	PDSP Secondary Binding target: ADRA2A - Compounds are tested at 10 uM concentrat...	-
Sodium-dependent noradrenaline transporter	Ki	=	2646.67	nM	5.58	PDSP Secondary Binding target: SLC6A2 - Compounds are tested at 10 uM concentrat...	-
Sigma intracellular receptor 2	Ki	=	4571.41	nM	5.34	PDSP Secondary Binding target: TMEM97 - Compounds are tested at 10 uM concentrat...	-

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL5058564	HEK-293T	6
-	10.6019/CHEMBL5058564	U2OS	5
22738316	10.1021/jm3003679	5-hydroxytryptamine receptor 7	3
-	10.6019/CHEMBL5058564	Fibroblast	3
-	10.6019/CHEMBL5209801	C5a anaphylatoxin chemotactic receptor 1	2
-	10.6019/CHEMBL5209801	Glucagon-like peptide 1 receptor	2
-	10.6019/CHEMBL5209801	Type-1 angiotensin II receptor	2
-	10.6019/CHEMBL5209801	Adhesion G-protein coupled receptor F1	2
-	10.6019/CHEMBL5209801	Apelin receptor	2
-	10.6019/CHEMBL5209801	Free fatty acid receptor 4	2
-	10.6019/CHEMBL5209801	Beta-2 adrenergic receptor	2
-	10.6019/CHEMBL5209801	Alpha-2A adrenergic receptor	2
-	10.6019/CHEMBL5209801	N-formyl peptide receptor 2	2
-	10.6019/CHEMBL5209801	Sphingosine 1-phosphate receptor 1	2
-	10.6019/CHEMBL5209801	G-protein coupled receptor 35	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
-	10.6019/CHEMBL5209801	CX3C chemokine receptor 1	2
-	10.6019/CHEMBL5209801	Glucose-dependent insulinotropic receptor	2
-	10.6019/CHEMBL5665443	Uracil-DNA glycosylase	1

Data from ChEMBL 36 via Core Engine