Compound Detail

CHEMBL301765

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c1cc2c(N3CCNCC3)nc3ccsc3n2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL301765
Phase	Preclinical
Structure Type	MOL
InChI Key	XYOILXJZQNPSEP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

258.4

MW (Da)

1.96

ALogP

HBA

HBD

32.6

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C13H14N4S
MW	258.35
Aromatic Rings	3
Heavy Atoms	18
NP-Likeness	-1.73

Activity Summary

IC50 12 meas. best 7.92

EC50 1 meas. best 7.1

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serotonin 3 (5-HT3) receptor CHEMBL2094116	IC50	7.92	7.92	12.0	1
Serotonin 3 (5-HT3) receptor CHEMBL2094132	IC50	7.92	7.92	12.0	1
5-hydroxytryptamine receptor 1B CHEMBL3459	IC50	7.86	7.86	13.8	2
5-hydroxytryptamine receptor 2C CHEMBL225	IC50	7.46	7.46	34.7	2
5-hydroxytryptamine receptor 1A CHEMBL214	IC50	7.23	7.23	58.9	2
NG108-15 CHEMBL613828	EC50	7.1	7.1	80.0	1
5-hydroxytryptamine receptor 1D CHEMBL4105	IC50	6.22	6.22	602.6	2
5-hydroxytryptamine receptor 2A CHEMBL3446	IC50	5.58	5.58	2630.3	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serotonin 3 (5-HT3) receptor	IC50	=	12.02	nM	7.92	Binding affinity towards 5-hydroxytryptamine 3 receptor	8642566
Serotonin 3 (5-HT3) receptor	IC50	=	12.02	nM	7.92	Binding affinity against 5-hydroxytryptamine 3 receptor was measured using [3H]g...	9191957
5-hydroxytryptamine receptor 1B	IC50	=	13.8	nM	7.86	Binding affinity for 5-hydroxytryptamine 1B receptor	8642566
5-hydroxytryptamine receptor 1B	IC50	=	13.8	nM	7.86	Binding affinity towards 5-hydroxytryptamine 1B receptor was measured using [3H]...	9191957
5-hydroxytryptamine receptor 2C	IC50	=	34.67	nM	7.46	Binding affinity towards 5-hydroxytryptamine 2C receptor	8642566
5-hydroxytryptamine receptor 2C	IC50	=	34.67	nM	7.46	Binding affinity against 5-Hydroxytryptamine 2C Receptor was measured using [3H]...	9191957
5-hydroxytryptamine receptor 1A	IC50	=	58.88	nM	7.23	Binding affinity for 5-hydroxytryptamine 1A receptor	8642566
5-hydroxytryptamine receptor 1A	IC50	=	58.88	nM	7.23	Binding affinity against 5-hydroxytryptamine 1A receptor was measured using [3H]...	9191957
NG108-15	EC50	=	80.0	nM	7.1	In vitro effective concentration against [14C]guanidinium uptake into NG 108-15 ...	8642566
5-hydroxytryptamine receptor 1D	IC50	=	602.56	nM	6.22	Binding affinity for 5-hydroxytryptamine 1D receptor	8642566
5-hydroxytryptamine receptor 1D	IC50	=	602.56	nM	6.22	Binding affinity against 5-hydroxytryptamine 1D receptor was measured using [3H]...	9191957
5-hydroxytryptamine receptor 2A	IC50	=	2630.27	nM	5.58	Binding affinity towards 5-hydroxytryptamine 2A receptor	8642566
5-hydroxytryptamine receptor 2A	IC50	=	2630.27	nM	5.58	Binding affinity against 5-hydroxytryptamine 2A receptor was measured using [3H]...	9191957

Literature References

PubMed	DOI	Target Context	# Activities
8642566	10.1021/jm950543x	Serotonin 3 (5-HT3) receptor	4
8642566	10.1021/jm950543x	5-hydroxytryptamine receptor 1A	1
8642566	10.1021/jm950543x	5-hydroxytryptamine receptor 1B	1
8642566	10.1021/jm950543x	5-hydroxytryptamine receptor 1D	1
8642566	10.1021/jm950543x	5-hydroxytryptamine receptor 2A	1
8642566	10.1021/jm950543x	5-hydroxytryptamine receptor 2C	1
8642566	10.1021/jm950543x	NG108-15	1
9191957	10.1021/jm960501o	5-hydroxytryptamine receptor 1A	1
9191957	10.1021/jm960501o	5-hydroxytryptamine receptor 1B	1
9191957	10.1021/jm960501o	5-hydroxytryptamine receptor 1D	1
9191957	10.1021/jm960501o	5-hydroxytryptamine receptor 2A	1
9191957	10.1021/jm960501o	5-hydroxytryptamine receptor 2C	1
9191957	10.1021/jm960501o	Serotonin 3 (5-HT3) receptor	1

Data from ChEMBL 36 via Core Engine