Compound Detail

CHEMBL4743495

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Cl.O=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4743495
Phase	Preclinical
Structure Type	MOL
InChI Key	FKMVYPCBLWYNAV-UHFFFAOYSA-N
Parent Compound	CHEMBL1800685
Active Moiety	CHEMBL1800685

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

475.5

MW (Da)

7.36

ALogP

HBA

HBD

49.3

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C29H25ClF3NO2
MW	511.97
Aromatic Rings	4
Heavy Atoms	35
NP-Likeness	-0.21

Activity Summary

Ki 12 meas. best 8.64

IC50 10 meas. best 9.3

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
P2Y purinoceptor 14 CHEMBL4518	IC50	9.3	9.3	0.5	1
P2Y purinoceptor 14 CHEMBL4518	Ki	8.64	8.64	2.3	1
D(3) dopamine receptor CHEMBL234	Ki	6.05	6.05	884.3	1
D(1B) dopamine receptor CHEMBL1850	Ki	5.98	5.98	1048.9	1
Sigma intracellular receptor 2 CHEMBL4105907	Ki	5.98	5.98	1056.2	1
5-hydroxytryptamine receptor 1B CHEMBL1898	Ki	5.94	5.94	1156.9	1
5-hydroxytryptamine receptor 1D CHEMBL1983	Ki	5.92	5.92	1193.6	1
Sodium-dependent dopamine transporter CHEMBL238	Ki	5.91	5.91	1218.0	1
Sodium-dependent noradrenaline transporter CHEMBL222	Ki	5.73	5.73	1851.4	1
Muscarinic acetylcholine receptor M5 CHEMBL2035	Ki	5.66	5.66	2191.0	1
5-hydroxytryptamine receptor 5A CHEMBL3426	Ki	5.62	5.62	2398.5	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	5.6	5.6	2537.2	1
Adhesion G-protein coupled receptor F1 CHEMBL4523872	IC50	5.49	5.49	3204.2	1
5-hydroxytryptamine receptor 7 CHEMBL3155	Ki	5.48	5.48	3300.3	1
Glucose-dependent insulinotropic receptor CHEMBL5652	IC50	5.47	5.47	3382.0	1
G-protein coupled receptor 35 CHEMBL1293267	IC50	5.44	5.44	3601.0	1
N-formyl peptide receptor 3 CHEMBL5646	IC50	5.42	5.42	3840.0	1
Muscarinic acetylcholine receptor M2 CHEMBL211	IC50	5.38	5.38	4151.5	1
G-protein coupled receptor 183 CHEMBL3259470	IC50	5.36	5.36	4378.5	1
Beta-2 adrenergic receptor CHEMBL210	IC50	5.36	5.36	4327.2	1
fMet-Leu-Phe receptor CHEMBL3359	IC50	5.25	5.25	5680.3	1
Type-1 angiotensin II receptor CHEMBL227	IC50	5.2	5.2	6258.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
P2Y purinoceptor 14	IC50	=	0.5	nM	9.3	Affinity Biochemical interaction (FLIPR assay) EUB0000274bCl P2RY14	-
P2Y purinoceptor 14	Ki	=	2.3	nM	8.64	Selectivity interaction (Binding assay (using HEK293 cells)) EUB0000274bCl P2RY1...	-
D(3) dopamine receptor	Ki	=	884.3	nM	6.05	Selectivity interaction (GPCR panel (PDSP screen)) EUB0000274bCl DRD3	-
Sigma intracellular receptor 2	Ki	=	1056.17	nM	5.98	PDSP Secondary Binding target: TMEM97 - Compounds are tested at 10 uM concentrat...	-
D(1B) dopamine receptor	Ki	=	1048.94	nM	5.98	PDSP Secondary Binding target: DRD5 - Compounds are tested at 10 uM concentratio...	-
5-hydroxytryptamine receptor 1B	Ki	=	1156.91	nM	5.94	PDSP Secondary Binding target: HTR1B - Compounds are tested at 10 uM concentrati...	-
5-hydroxytryptamine receptor 1D	Ki	=	1193.58	nM	5.92	PDSP Secondary Binding target: HTR1D - Compounds are tested at 10 uM concentrati...	-
Sodium-dependent dopamine transporter	Ki	=	1218.01	nM	5.91	PDSP Secondary Binding target: SLC6A3 - Compounds are tested at 10 uM concentrat...	-
Sodium-dependent noradrenaline transporter	Ki	=	1851.4	nM	5.73	PDSP Secondary Binding target: SLC6A2 - Compounds are tested at 10 uM concentrat...	-
Muscarinic acetylcholine receptor M5	Ki	=	2191.04	nM	5.66	PDSP Secondary Binding target: CHRM5 - Compounds are tested at 10 uM concentrati...	-
5-hydroxytryptamine receptor 5A	Ki	=	2398.47	nM	5.62	PDSP Secondary Binding target: HTR5A - Compounds are tested at 10 uM concentrati...	-
5-hydroxytryptamine receptor 1A	Ki	=	2537.17	nM	5.6	PDSP Secondary Binding target: HTR1A - Compounds are tested at 10 uM concentrati...	-
Adhesion G-protein coupled receptor F1	IC50	=	3204.21	nM	5.49	GPCR PRESTO-Tango dose-response in antagonist mode with target: ADGRF1	-
5-hydroxytryptamine receptor 7	Ki	=	3300.27	nM	5.48	PDSP Secondary Binding target: HTR7 - Compounds are tested at 10 uM concentratio...	-
Glucose-dependent insulinotropic receptor	IC50	=	3381.96	nM	5.47	GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR119	-
G-protein coupled receptor 35	IC50	=	3601.02	nM	5.44	GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR35	-
N-formyl peptide receptor 3	IC50	=	3840.02	nM	5.42	GPCR PRESTO-Tango dose-response in antagonist mode with target: FPR3	-
Muscarinic acetylcholine receptor M2	IC50	=	4151.48	nM	5.38	GPCR PRESTO-Tango dose-response in antagonist mode with target: CHRM2	-
G-protein coupled receptor 183	IC50	=	4378.49	nM	5.36	GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR183	-
Beta-2 adrenergic receptor	IC50	=	4327.23	nM	5.36	GPCR PRESTO-Tango dose-response in antagonist mode with target: ADRB2	-

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL4689842	U2OS	346
-	10.6019/CHEMBL4689842	HEK-293T	346
-	10.6019/CHEMBL4689842	Fibroblast	344
-	10.6019/CHEMBL5674860	Colon cancer organoid	12
-	10.6019/CHEMBL5724558	Colon cancer organoid	12
-	10.6019/CHEMBL5058564	Fibroblast	10
-	10.6019/CHEMBL5058564	U2OS	8
-	10.6019/CHEMBL5058564	HEK-293T	7
-	10.6019/CHEMBL5608141	Colon cancer organoid	6
-	10.1158/2159-8290.CD-23-0050	Colon cancer organoid	5
-	10.6019/CHEMBL5060014	Cyclin-dependent kinase 2	2
-	10.6019/CHEMBL5060014	Casein kinase I isoform delta	2
-	10.6019/CHEMBL5060014	Fibroblast growth factor receptor 3	2
-	10.6019/CHEMBL5060014	Glycogen synthase kinase-3 beta	2
-	10.6019/CHEMBL5060014	Mitogen-activated protein kinase 1	2
-	10.6019/CHEMBL5060014	Transcription intermediary factor 1-alpha	2
-	10.6019/CHEMBL5060014	Bromodomain-containing protein 4	2
-	10.6019/CHEMBL5209801	Apelin receptor	2
-	10.6019/CHEMBL5209801	G-protein coupled receptor 35	2
-	10.6019/CHEMBL5060014	Aurora kinase A	2

Data from ChEMBL 36 via Core Engine