Compound Detail

CHEMBL4206126

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FC(F)(F)CCc1ccnc2c1CC[C@@H]1CNCCN21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4206126
Phase	Preclinical
Structure Type	MOL
InChI Key	ZLOMTQBPDHCEQU-LLVKDONJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

285.3

MW (Da)

2.30

ALogP

HBA

HBD

28.2

PSA (Å²)

0.90

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C14H18F3N3
MW	285.31
Aromatic Rings	1
Heavy Atoms	20
NP-Likeness	-0.33

Activity Summary

EC50 6 meas. best 8.9

Ki 6 meas. best 8.8

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 2C CHEMBL225	EC50	8.9	8.89	1.3	2
5-hydroxytryptamine receptor 2C CHEMBL225	Ki	8.8	8.79	1.6	2
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	7.32	7.31	47.6	2
5-hydroxytryptamine receptor 2B CHEMBL1833	Ki	6.7	6.69	199.5	2
5-hydroxytryptamine receptor 2A CHEMBL224	EC50	6.01	6.005	980.0	2
5-hydroxytryptamine receptor 2B CHEMBL1833	EC50	5.9	5.895	1258.9	2

Pharmacokinetic Data

Parameter	Value	Units	Species
F	54.0	%	Rattus norvegicus
Fu	99.0	nM	Rattus norvegicus
T1/2	2.9	hr	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 2C	EC50	=	1.259	nM	8.9	Agonist activity at 5-HT2CR (unknown origin) transfected in human HEK293 cells b...	33636307
5-hydroxytryptamine receptor 2C	EC50	=	1.33	nM	8.88	Agonist activity at recombinant 5-HT2C receptor (unknown origin) expressed in HE...	30258529
5-hydroxytryptamine receptor 2C	Ki	=	1.585	nM	8.8	Displacement of [125I]-DOI from recombinant human 5HT2CR transfected in human HE...	33636307
5-hydroxytryptamine receptor 2C	Ki	=	1.65	nM	8.78	Radioligand Binding Assay: Radioligand binding assays were performed using the c...	-
5-hydroxytryptamine receptor 2A	Ki	=	47.6	nM	7.32	Radioligand Binding Assay: Radioligand binding assays were performed using the c...	-
5-hydroxytryptamine receptor 2A	Ki	=	50.12	nM	7.3	Displacement of [3H]-DOI from recombinant human 5HT2AR transfected in human HEK2...	33636307
5-hydroxytryptamine receptor 2B	Ki	=	199.53	nM	6.7	Displacement of [3H]-LSB from recombinant human 5HT2BR transfected in human HEK2...	33636307
5-hydroxytryptamine receptor 2B	Ki	=	210.0	nM	6.68	Radioligand Binding Assay: Radioligand binding assays were performed using the c...	-
5-hydroxytryptamine receptor 2A	EC50	=	980.0	nM	6.01	Agonist activity at recombinant 5-HT2A receptor (unknown origin) expressed in HE...	30258529
5-hydroxytryptamine receptor 2A	EC50	=	1000.0	nM	6.0	Agonist activity at 5-HT2AR (unknown origin) transfected in human HEK293 cells b...	33636307
5-hydroxytryptamine receptor 2B	EC50	=	1258.93	nM	5.9	Agonist activity at 5-HT2BR (unknown origin) transfected in human HEK293 cells b...	33636307
5-hydroxytryptamine receptor 2B	EC50	=	1290.0	nM	5.89	Agonist activity at recombinant 5-HT2B receptor (unknown origin) expressed in HE...	30258529

Literature References

PubMed	DOI	Target Context	# Activities
33636307	10.1016/j.bmcl.2021.127872	ADMET	6
33636307	10.1016/j.bmcl.2021.127872	5-hydroxytryptamine receptor 2A	3
33636307	10.1016/j.bmcl.2021.127872	5-hydroxytryptamine receptor 2B	3
33636307	10.1016/j.bmcl.2021.127872	5-hydroxytryptamine receptor 2C	3
33636307	10.1016/j.bmcl.2021.127872	Unchecked	2
30258529	10.1021/acsmedchemlett.8b00328	Rattus norvegicus	1
30258529	10.1021/acsmedchemlett.8b00328	5-hydroxytryptamine receptor 2A	1
30258529	10.1021/acsmedchemlett.8b00328	5-hydroxytryptamine receptor 2B	1
30258529	10.1021/acsmedchemlett.8b00328	5-hydroxytryptamine receptor 2C	1

Data from ChEMBL 36 via Core Engine