Compound Detail

CHEMBL437314

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C[C@@H](N)Cn1ncc2ccc(O)cc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL437314
Phase	Preclinical
Structure Type	MOL
InChI Key	WBYHTZYHAFNBKW-SSDOTTSWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

191.2

MW (Da)

1.09

ALogP

HBA

HBD

64.1

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C10H13N3O
MW	191.23
Aromatic Rings	2
Heavy Atoms	14
NP-Likeness	-0.70

Activity Summary

EC50 7 meas. best 7.07

Ki 3 meas. best 7.47

IC50 1 meas. best 8.68

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 2A CHEMBL322	IC50	8.68	8.68	2.1	1
5-hydroxytryptamine receptor 2C CHEMBL225	Ki	7.47	7.47	34.0	1
5-hydroxytryptamine receptor 2B CHEMBL1833	Ki	7.46	7.46	35.0	1
5-hydroxytryptamine receptor 2B CHEMBL323	EC50	7.07	7.07	85.0	1
5-hydroxytryptamine receptor 2C CHEMBL324	EC50	7.06	7.06	87.3	1
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	6.98	6.98	105.0	1
5-hydroxytryptamine receptor 2A CHEMBL322	EC50	6.63	6.63	236.0	1
Alpha-2A adrenergic receptor CHEMBL1867	EC50	5.7	5.7	1990.0	1
5-hydroxytryptamine receptor 1A CHEMBL214	EC50	5.54	5.54	2890.0	1
Alpha-2B adrenergic receptor CHEMBL1942	EC50	5.33	5.33	4710.0	1
Alpha-2C adrenergic receptor CHEMBL1916	EC50	5.25	5.25	5660.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 2A	IC50	=	2.08	nM	8.68	Inhibition of [125I]DOI binding to 5HT2A receptor in rat cerebral cortex	16392816
5-hydroxytryptamine receptor 2C	Ki	=	34.0	nM	7.47	Displacement of [125I]DOI from cloned human 5HT2C receptor expressed in CHO cell...	16392816
5-hydroxytryptamine receptor 2B	Ki	=	35.0	nM	7.46	Displacement of [125I]DOI from cloned human 5HT2B receptor expressed in CHO cell...	16392816
5-hydroxytryptamine receptor 2B	EC50	=	85.0	nM	7.07	Activity against 5HT2B receptor in longitudinal stomach fundus strips in wistar ...	16392816
5-hydroxytryptamine receptor 2C	EC50	=	87.3	nM	7.06	Activity against recombinant rat 5HT2C mediated intracellular calcium mobilizati...	16392816
5-hydroxytryptamine receptor 2A	Ki	=	105.0	nM	6.98	Displacement of [125I]DOI from cloned human 5HT2A receptor expressed in CHO cell...	16392816
5-hydroxytryptamine receptor 2A	EC50	=	236.0	nM	6.63	Activity against 5HT2A mediated intracellular calcium mobilization by FLIPR in r...	16392816
Alpha-2A adrenergic receptor	EC50	=	1990.0	nM	5.7	Activity at adrenergic alpha2A receptor expressed in human clonic adenocarcinoma...	16392816
5-hydroxytryptamine receptor 1A	EC50	=	2890.0	nM	5.54	Agonistic activity at cloned human 5HT1A receptor expressed in CHO cells by inhi...	16392816
Alpha-2B adrenergic receptor	EC50	=	4710.0	nM	5.33	Activity at adrenergic alpha-2B receptor expressed in opposum kidney OK cell by ...	16392816
Alpha-2C adrenergic receptor	EC50	=	5660.0	nM	5.25	Activity at adrenergic Alpha-2C receptor expressed in rat-mouse hybrid NH108-15 ...	16392816

Literature References

PubMed	DOI	Target Context	# Activities
16392816	10.1021/jm050663x	Serotonin 2 (5-HT2) receptor	6
16392816	10.1021/jm050663x	5-hydroxytryptamine receptor 2A	4
16392816	10.1021/jm050663x	5-hydroxytryptamine receptor 2C	3
16392816	10.1021/jm050663x	5-hydroxytryptamine receptor 2B	2
16392816	10.1021/jm050663x	Alpha-2A adrenergic receptor	2
16392816	10.1021/jm050663x	5-hydroxytryptamine receptor 1A	1
16392816	10.1021/jm050663x	5-hydroxytryptamine receptor 7	1
16392816	10.1021/jm050663x	Alpha-2B adrenergic receptor	1
16392816	10.1021/jm050663x	Alpha-2C adrenergic receptor	1

Data from ChEMBL 36 via Core Engine