Compound Detail

CHEMBL268758

A-119637

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COc1ccccc1N1CCN(CCn2c(=O)[nH]c3scc(-c4ccccc4)c3c2=O)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL268758
Name	A-119637
Phase	Preclinical
Structure Type	MOL
InChI Key	HLVQBOYEHQRWHG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

462.6

MW (Da)

3.25

ALogP

HBA

HBD

70.6

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C25H26N4O3S
MW	462.58
Aromatic Rings	4
Heavy Atoms	33
NP-Likeness	-1.46

Activity Summary

Ki 14 meas. best 9.67

Kd 3 meas. best 10.6

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Alpha-1D adrenergic receptor CHEMBL326	Kd	10.6	10.6	0.0	1
Alpha-1D adrenergic receptor CHEMBL326	Ki	9.67	9.67	0.2	1
Alpha-1D adrenergic receptor CHEMBL223	Ki	9.6	9.6	0.3	1
Alpha-1A adrenergic receptor CHEMBL4892	Ki	9.56	9.56	0.3	1
Alpha-1B adrenergic receptor CHEMBL315	Kd	8.69	8.69	2.0	1
Alpha-1A adrenergic receptor CHEMBL319	Ki	8.61	8.61	2.4	1
Alpha-1A adrenergic receptor CHEMBL229	Ki	8.59	8.585	2.6	2
Alpha-1B adrenergic receptor CHEMBL232	Ki	8.33	8.33	4.7	1
Alpha-1A adrenergic receptor CHEMBL319	Kd	8.07	8.07	8.5	1
D(2) dopamine receptor CHEMBL339	Ki	7.3	7.3	50.0	1
Alpha-2B adrenergic receptor CHEMBL266	Ki	7.15	7.15	71.0	1
Alpha-2C adrenergic receptor CHEMBL1916	Ki	7.13	7.13	74.7	1
Alpha-2A adrenergic receptor CHEMBL1867	Ki	7.11	7.11	77.8	1
Unchecked CHEMBL612545	Ki	6.86	6.86	137.0	1
Serotonin 1 (5-HT1) receptor CHEMBL2095159	Ki	5.26	5.26	5490.0	1
D(1A) dopamine receptor CHEMBL265	Ki	5.21	5.21	6090.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Alpha-1D adrenergic receptor	Kd	=	0.02512	nM	10.6	In vitro functional activity at Alpha-1D adrenergic receptor in rat aorta	11354357
Alpha-1D adrenergic receptor	Ki	=	0.213	nM	9.67	Binding affinity towards rat Alpha-1D adrenergic receptor	11354357
Alpha-1D adrenergic receptor	Ki	=	0.252	nM	9.6	Binding affinity towards human Alpha-1D adrenergic receptor	11354357
Alpha-1A adrenergic receptor	Ki	=	0.274	nM	9.56	Binding affinity towards bovine Alpha-1A adrenergic receptor	11354357
Alpha-1B adrenergic receptor	Kd	=	2.042	nM	8.69	In vitro functional activity at Alpha-1B adrenergic receptor in rat spleen	11354357
Alpha-1A adrenergic receptor	Ki	=	2.43	nM	8.61	Binding affinity towards rat Alpha-1A adrenergic receptor	11354357
Alpha-1A adrenergic receptor	Ki	=	2.6	nM	8.59	Binding constant measured against Alpha-1A adrenergic receptor in human prostate...	15664832
Alpha-1A adrenergic receptor	Ki	=	2.63	nM	8.58	Binding affinity for human Alpha-1A adrenergic receptor	11354357
Alpha-1B adrenergic receptor	Ki	=	4.66	nM	8.33	Binding affinity towards human Alpha-1B adrenergic receptor	11354357
Alpha-1A adrenergic receptor	Kd	=	8.511	nM	8.07	In vitro functional activity at Alpha-1A adrenergic receptor in rat vas deferens	11354357
D(2) dopamine receptor	Ki	=	50.0	nM	7.3	Ancillary Binding affinity towards rat Dopamine receptor D2	11354357
Alpha-2B adrenergic receptor	Ki	=	71.0	nM	7.15	Ancillary Binding affinity towards rat alpha-2B receptor	11354357
Alpha-2C adrenergic receptor	Ki	=	74.7	nM	7.13	Ancillary Binding affinity to cloned human Alpha-2C adrenergic receptor	11354357
Alpha-2A adrenergic receptor	Ki	=	77.8	nM	7.11	Ancillary Binding affinity towards cloned human Alpha-2A adrenergic receptor	11354357
Unchecked	Ki	=	137.0	nM	6.86	Ancillary Binding affinity towards rat 5-hydroxytryptamine 2 receptor	11354357
Serotonin 1 (5-HT1) receptor	Ki	=	5490.0	nM	5.26	Ancillary Binding affinity towards rat 5-hydroxytryptamine 1 receptor	11354357
D(1A) dopamine receptor	Ki	=	6090.0	nM	5.21	Ancillary Binding affinity to rat Dopamine receptor D1	11354357

Literature References

PubMed	DOI	Target Context	# Activities
11354357	10.1016/s0960-894x(01)00159-7	Alpha-1A adrenergic receptor	4
11354357	10.1016/s0960-894x(01)00159-7	Alpha-1D adrenergic receptor	3
11354357	10.1016/s0960-894x(01)00159-7	Alpha-1B adrenergic receptor	2
11354357	10.1016/s0960-894x(01)00159-7	Alpha-2A adrenergic receptor	1
11354357	10.1016/s0960-894x(01)00159-7	Alpha-2B adrenergic receptor	1
11354357	10.1016/s0960-894x(01)00159-7	Alpha-2C adrenergic receptor	1
11354357	10.1016/s0960-894x(01)00159-7	D(1A) dopamine receptor	1
11354357	10.1016/s0960-894x(01)00159-7	D(2) dopamine receptor	1
11354357	10.1016/s0960-894x(01)00159-7	Serotonin 1 (5-HT1) receptor	1
11354357	10.1016/s0960-894x(01)00159-7	Unchecked	1
15664832	10.1016/j.bmcl.2004.11.032	Alpha-1A adrenergic receptor	1

Data from ChEMBL 36 via Core Engine