Compound Detail

CHEMBL407909

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CCc1cc2c(ccc3cnn(C[C@H](C)N)c32)o1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL407909
Phase	Preclinical
Structure Type	MOL
InChI Key	QLOOWOVVZLBYHU-VIFPVBQESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

243.3

MW (Da)

2.69

ALogP

HBA

HBD

57.0

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C14H17N3O
MW	243.31
Aromatic Rings	3
Heavy Atoms	18
NP-Likeness	-0.70

Activity Summary

EC50 7 meas. best 9.0

Ki 5 meas. best 9.05

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 2C CHEMBL225	Ki	9.05	9.05	0.9	2
5-hydroxytryptamine receptor 2C CHEMBL225	EC50	9.0	9.0	1.0	2
Rattus norvegicus CHEMBL376	EC50	9.0	8.015	1.0	2
5-hydroxytryptamine receptor 2B CHEMBL1833	Ki	8.6	8.6	2.5	1
5-hydroxytryptamine receptor 2B CHEMBL1833	EC50	8.49	8.49	3.2	1
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	7.89	7.89	13.0	2
5-hydroxytryptamine receptor 2A CHEMBL224	EC50	7.03	7.03	93.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 2C	Ki	=	0.89	nM	9.05	Displacement of [3H]5-HT from human 5HT2C receptor expressed in CHO cells	18035544
5-hydroxytryptamine receptor 2C	Ki	=	0.89	nM	9.05	Displacement of [3H]5-HT from human 5HT2C receptor expressed in CHO cells	18083579
5-hydroxytryptamine receptor 2C	EC50	=	1.0	nM	9.0	Agonist activity at human cloned 5HT2C receptor expressed in CHO cells assessed ...	18035544
Rattus norvegicus	EC50	=	1.0	nM	9.0	Effect on 5-HT2C-mediated penile erection in rat	18083579
5-hydroxytryptamine receptor 2C	EC50	=	1.0	nM	9.0	Agonist activity at Homo sapiens (human) 5-HT2C receptor assessed as 5-HT-induce...	-
5-hydroxytryptamine receptor 2B	Ki	=	2.5	nM	8.6	Displacement of [3H]5-HT from human 5HT2B receptor expressed in HEK293-EBNA cell...	18083579
5-hydroxytryptamine receptor 2B	EC50	=	3.2	nM	8.49	Agonist activity at human cloned 5HT2B receptor expressed in HEK293-EBNA cells a...	18035544
5-hydroxytryptamine receptor 2A	Ki	=	13.0	nM	7.89	Displacement of [3H]5-HT from human 5HT2A receptor expressed in CHO cells	18035544
5-hydroxytryptamine receptor 2A	Ki	=	13.0	nM	7.89	Displacement of [3H]5-HT from human 5HT2A receptor expressed in CHO cells	18083579
5-hydroxytryptamine receptor 2A	EC50	=	93.0	nM	7.03	Agonist activity at human cloned 5HT2A receptor expressed in CHO cells assessed ...	18035544
Rattus norvegicus	EC50	=	93.0	nM	7.03	Effect on 5-HT2A-mediated penile erection in rat	18083579
5-hydroxytryptamine receptor 2A	EC50	=	93.0	nM	7.03	Agonist activity at Homo sapiens (human) 5-HT2A receptor assessed as 5-HT-induce...	-

Literature References

PubMed	DOI	Target Context	# Activities
18083579	10.1016/j.bmc.2007.12.009	Rattus norvegicus	4
18035544	10.1016/j.bmc.2007.10.100	5-hydroxytryptamine receptor 2C	3
18035544	10.1016/j.bmc.2007.10.100	5-hydroxytryptamine receptor 2A	3
18035544	10.1016/j.bmc.2007.10.100	Serotonin 2 receptors; 5-HT2a & 5-HT2c	2
18035544	10.1016/j.bmc.2007.10.100	5-hydroxytryptamine receptor 2B	2
18035544	10.1016/j.bmc.2007.10.100	Rattus norvegicus	2
18083579	10.1016/j.bmc.2007.12.009	5-hydroxytryptamine receptor 2C	2
18083579	10.1016/j.bmc.2007.12.009	5-hydroxytryptamine receptor 2A	2
-	10.1007/s00044-011-9615-3	5-hydroxytryptamine receptor 2A	2
-	10.1007/s00044-011-9615-3	5-hydroxytryptamine receptor 2C	2
18035544	10.1016/j.bmc.2007.10.100	Unchecked	1
18083579	10.1016/j.bmc.2007.12.009	5-hydroxytryptamine receptor 2B	1
18083579	10.1016/j.bmc.2007.12.009	Serotonin 2 receptors; 5-HT2a & 5-HT2c	1
18083579	10.1016/j.bmc.2007.12.009	Unchecked	1

Data from ChEMBL 36 via Core Engine