Compound Detail

CHEMBL69733

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COc1ccc(CCCN2CCC(CCC(=O)c3cc(Cl)c(N)c4c3OCCO4)CC2)cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL69733
Phase	Preclinical
Structure Type	MOL
InChI Key	UVOCSZKGWJOKNN-UHFFFAOYSA-N

Known Names

RS-100235

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

503.0

MW (Da)

5.02

ALogP

HBA

HBD

83.2

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C27H35ClN2O5
MW	503.04
Aromatic Rings	2
Heavy Atoms	35
NP-Likeness	-0.50

Activity Summary

Ki 13 meas. best 10.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 4 CHEMBL5017	Ki	10.0	10.0	0.1	1
Alpha-2A adrenergic receptor CHEMBL1867	Ki	7.0	7.0	100.0	1
D(2) dopamine receptor CHEMBL217	Ki	6.5	6.5	316.2	1
Alpha-1A adrenergic receptor CHEMBL229	Ki	6.5	6.5	316.2	1
Serotonin 3 (5-HT3) receptor CHEMBL2094132	Ki	6.3	6.3	501.2	1
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	6.3	6.3	501.2	1
Alpha-1B adrenergic receptor CHEMBL232	Ki	6.3	6.3	501.2	1
5-hydroxytryptamine receptor 1A CHEMBL3737	Ki	6.0	6.0	1000.0	1
Muscarinic acetylcholine receptor M2 CHEMBL211	Ki	5.9	5.9	1258.9	1
Muscarinic acetylcholine receptor M1 CHEMBL216	Ki	5.8	5.8	1584.9	1
5-hydroxytryptamine receptor 2C CHEMBL225	Ki	5.8	5.8	1584.9	1
Muscarinic acetylcholine receptor M3 CHEMBL245	Ki	5.7	5.7	1995.3	1
Alpha-2B adrenergic receptor CHEMBL1942	Ki	5.6	5.6	2511.9	1

Pharmacokinetic Data

Parameter	Value	Units	Species
T1/2	6.0	hr	Sus scrofa

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 4	Ki	=	0.1	nM	10.0	Compound was evaluated for binding affinity against 5-hydroxytryptamine 4 recept...	-
Alpha-2A adrenergic receptor	Ki	=	100.0	nM	7.0	Compound was evaluated for binding affinity against Alpha-2A adrenergic receptor...	-
Alpha-1A adrenergic receptor	Ki	=	316.23	nM	6.5	Compound was evaluated for binding affinity against Alpha-1C adrenergic receptor...	-
D(2) dopamine receptor	Ki	=	316.23	nM	6.5	Compound was evaluated for binding affinity against Dopamine D2 receptor using r...	-
5-hydroxytryptamine receptor 2A	Ki	=	501.19	nM	6.3	Compound was evaluated for binding affinity against 5-hydroxytryptamine 2A recep...	-
Serotonin 3 (5-HT3) receptor	Ki	=	501.19	nM	6.3	Compound was evaluated for binding affinity against 5-hydroxytryptamine 3 recept...	-
Alpha-1B adrenergic receptor	Ki	=	501.19	nM	6.3	Compound was evaluated for binding affinity against Alpha-1B adrenergic receptor...	-
5-hydroxytryptamine receptor 1A	Ki	=	1000.0	nM	6.0	Compound was evaluated for binding affinity against 5-hydroxytryptamine 1A recep...	-
Muscarinic acetylcholine receptor M2	Ki	=	1258.93	nM	5.9	Compound was evaluated for binding affinity against Muscarinic M2 receptor using...	-
5-hydroxytryptamine receptor 2C	Ki	=	1584.89	nM	5.8	Compound was evaluated for binding affinity against 5-hydroxytryptamine 2C recep...	-
Muscarinic acetylcholine receptor M1	Ki	=	1584.89	nM	5.8	Compound was evaluated for binding affinity against Muscarinic M1 receptor using...	-
Muscarinic acetylcholine receptor M3	Ki	=	1995.26	nM	5.7	Compound was evaluated for binding affinity against Muscarinic M3 receptor using...	-
Alpha-2B adrenergic receptor	Ki	=	2511.89	nM	5.6	Compound was evaluated for binding affinity against Alpha-2B adrenergic receptor...	-

Literature References

PubMed	DOI	Target Context	# Activities
-	10.1016/0960-894X(95)00358-Z	Sus scrofa	2
-	10.1016/0960-894X(95)00358-Z	5-hydroxytryptamine receptor 4	2
24113240	10.1016/j.bmc.2013.09.004	5-hydroxytryptamine receptor 4	1
-	10.1016/0960-894X(95)00358-Z	Type-2 angiotensin II receptor	1
-	10.1016/0960-894X(95)00358-Z	Type-1 angiotensin II receptor	1
-	10.1016/0960-894X(95)00358-Z	Muscarinic acetylcholine receptor M3	1
-	10.1016/0960-894X(95)00358-Z	Muscarinic acetylcholine receptor M2	1
-	10.1016/0960-894X(95)00358-Z	Muscarinic acetylcholine receptor M1	1
-	10.1016/0960-894X(95)00358-Z	D(2) dopamine receptor	1
-	10.1016/0960-894X(95)00358-Z	D(1A) dopamine receptor	1
-	10.1016/0960-894X(95)00358-Z	Alpha-2B adrenergic receptor	1
-	10.1016/0960-894X(95)00358-Z	Alpha-2A adrenergic receptor	1
-	10.1016/0960-894X(95)00358-Z	Alpha-1A adrenergic receptor	1
-	10.1016/0960-894X(95)00358-Z	Alpha-1B adrenergic receptor	1
-	10.1016/0960-894X(95)00358-Z	Serotonin 3 (5-HT3) receptor	1
-	10.1016/0960-894X(95)00358-Z	5-hydroxytryptamine receptor 2C	1
-	10.1016/0960-894X(95)00358-Z	5-hydroxytryptamine receptor 2A	1
-	10.1016/0960-894X(95)00358-Z	5-hydroxytryptamine receptor 1A	1
-	10.1016/0960-894X(95)00358-Z	ADMET	1

Data from ChEMBL 36 via Core Engine