Compound Detail

CHEMBL3215877

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1ccc(OC(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1.Cl.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3215877
Phase	Preclinical
Structure Type	MOL
InChI Key	AVTRGAPFNJEOTQ-FFUVTKDNSA-N
Parent Compound	CHEMBL319118
Active Moiety	CHEMBL319118

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

380.4

MW (Da)

4.18

ALogP

HBA

HBD

42.5

PSA (Å²)

0.79

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 8 meas. best 6.7

IC50 1 meas. best 10.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Substance-P receptor CHEMBL249	IC50	10.92	10.92	0.0	1
Sigma intracellular receptor 2 CHEMBL4105907	Ki	6.7	6.7	197.7	1
Histamine H1 receptor CHEMBL231	Ki	6.68	6.68	208.6	1
5-hydroxytryptamine receptor 2B CHEMBL1833	Ki	6.6	6.6	250.9	1
5-hydroxytryptamine receptor 2C CHEMBL225	Ki	5.93	5.93	1180.0	1
Sigma non-opioid intracellular receptor 1 CHEMBL287	Ki	5.93	5.93	1179.8	1
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	5.64	5.64	2290.3	1
Sodium-dependent dopamine transporter CHEMBL238	Ki	5.61	5.61	2473.4	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	5.12	5.12	7498.9	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Substance-P receptor	IC50	=	0.012	nM	10.92	Displacement of [125I]BH-SP from NK1 receptor in human IM9 cells after 30 mins b...	21944973
Sigma intracellular receptor 2	Ki	=	197.74	nM	6.7	PDSP Secondary Binding target: TMEM97 - Compounds are tested at 10 uM concentrat...	-
Histamine H1 receptor	Ki	=	208.55	nM	6.68	PDSP Secondary Binding target: HRH1 - Compounds are tested at 10 uM concentratio...	-
5-hydroxytryptamine receptor 2B	Ki	=	250.88	nM	6.6	PDSP Secondary Binding target: HTR2B - Compounds are tested at 10 uM concentrati...	-
5-hydroxytryptamine receptor 2C	Ki	=	1180.05	nM	5.93	PDSP Secondary Binding target: HTR2C - Compounds are tested at 10 uM concentrati...	-
Sigma non-opioid intracellular receptor 1	Ki	=	1179.78	nM	5.93	PDSP Secondary Binding target: SIGMAR1 - Compounds are tested at 10 uM concentra...	-
5-hydroxytryptamine receptor 2A	Ki	=	2290.34	nM	5.64	PDSP Secondary Binding target: HTR2A - Compounds are tested at 10 uM concentrati...	-
Sodium-dependent dopamine transporter	Ki	=	2473.43	nM	5.61	PDSP Secondary Binding target: SLC6A3 - Compounds are tested at 10 uM concentrat...	-
5-hydroxytryptamine receptor 1A	Ki	=	7498.94	nM	5.12	PDSP Secondary Binding target: HTR1A - Compounds are tested at 10 uM concentrati...	-

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL4689842	HEK-293T	9
-	10.6019/CHEMBL4689842	Fibroblast	9
-	10.6019/CHEMBL4689842	U2OS	7
-	10.6019/CHEMBL5209801	Glucose-dependent insulinotropic receptor	5
-	10.6019/CHEMBL5209801	Alpha-2A adrenergic receptor	5
-	10.6019/CHEMBL5209801	CX3C chemokine receptor 1	5
-	10.6019/CHEMBL5209801	Apelin receptor	5
-	10.6019/CHEMBL5209801	Sphingosine 1-phosphate receptor 1	5
-	10.6019/CHEMBL5209801	Beta-2 adrenergic receptor	5
-	10.6019/CHEMBL5209801	C5a anaphylatoxin chemotactic receptor 1	5
-	10.6019/CHEMBL5209801	N-formyl peptide receptor 2	5
-	10.6019/CHEMBL5209801	Free fatty acid receptor 4	5
-	10.6019/CHEMBL5209801	Type-1 angiotensin II receptor	5
-	10.6019/CHEMBL5209801	Glucagon-like peptide 1 receptor	5
-	10.6019/CHEMBL5209801	Adhesion G-protein coupled receptor F1	5
-	10.6019/CHEMBL5209801	G-protein coupled receptor 35	2
-	10.6019/CHEMBL5442687	G-protein coupled receptor 35	1
-	10.6019/CHEMBL5060014	Glycogen synthase kinase-3 beta	1
-	10.6019/CHEMBL5060014	Fibroblast growth factor receptor 3	1
-	10.6019/CHEMBL5060014	Aurora kinase A	1

Data from ChEMBL 36 via Core Engine