Compound Detail

CHEMBL64249

CLOROTEPINE

🧪 Phase II

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🧪 Phase II

CN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL64249
Name	CLOROTEPINE
Phase	Phase II
Structure Type	MOL
InChI Key	XRYLGRGAWQSVQW-UHFFFAOYSA-N

Known Names

Clorotepina Clorotepine Clothepin

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

344.9

MW (Da)

4.34

ALogP

HBA

HBD

6.5

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Racemic

USAN Stem

-pine

Extended Properties

Molecular Formula	C19H21ClN2S
MW	344.91
Aromatic Rings	2
Heavy Atoms	23
NP-Likeness	-0.77

Activity Summary

Ki 14 meas. best 9.72

IC50 12 meas. best 9.74

EC50 2 meas. best 5.9

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adrenergic receptor alpha-1 CHEMBL1907610	IC50	9.74	9.74	0.2	1
Histamine H1 receptor CHEMBL231	Ki	9.72	9.72	0.2	1
5-hydroxytryptamine receptor 2A CHEMBL322	Ki	9.64	9.64	0.2	2
D(2) dopamine receptor CHEMBL339	Ki	9.3	9.3	0.5	2
Rattus norvegicus CHEMBL376	IC50	9.27	7.132	0.5	5
Alpha-1B adrenergic receptor CHEMBL3122	Ki	9.25	9.25	0.6	1
Serotonin 2 (5-HT2) receptor CHEMBL2093870	IC50	9.24	9.24	0.6	1
5-hydroxytryptamine receptor 2C CHEMBL225	Ki	9.24	9.24	0.6	1
Alpha-1A adrenergic receptor CHEMBL4892	Ki	9.18	9.18	0.7	1
D(2) dopamine receptor CHEMBL217	Ki	9.17	9.17	0.7	1
Alpha-1D adrenergic receptor CHEMBL326	Ki	9.11	9.11	0.8	1
D(1A) dopamine receptor CHEMBL265	IC50	8.66	8.66	2.2	1
D(1A) dopamine receptor CHEMBL265	Ki	8.64	8.64	2.3	2
D(3) dopamine receptor CHEMBL3138	Ki	8.62	8.62	2.4	2
D(2) dopamine receptor CHEMBL339	IC50	8.62	8.62	2.4	1
Dopamine receptor CHEMBL2093868	IC50	8.52	8.52	3.0	1
Unchecked CHEMBL612545	EC50	5.9	5.41	1267.0	2
Unchecked CHEMBL612545	IC50	5.31	5.31	4900.0	1
Potassium channel subfamily K member 9 CHEMBL2321614	IC50	4.13	4.13	73800.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adrenergic receptor alpha-1	IC50	=	0.18	nM	9.74	Ability to inhibit binding of [3H]PRAZ to alpha-1 adrenergic receptor in rat bra...	1676758
Histamine H1 receptor	Ki	=	0.19	nM	9.72	Displacement of [3H]prozosin from human cloned histamine H1 receptor expressed i...	20857909
5-hydroxytryptamine receptor 2A	Ki	=	0.2291	nM	9.64	Half-maximal inhibition of [3H]- Ketanserin binding to 5-hydroxytryptamine 2A re...	11784139
5-hydroxytryptamine receptor 2A	Ki	=	0.23	nM	9.64	Half-maximal inhibition of [3H]ketanserin binding to 5-hydroxytryptamine 2A rece...	11784139
D(2) dopamine receptor	Ki	=	0.5012	nM	9.3	Half-maximal inhibition of [3H]spiperone binding to Dopamine receptor D2 in rat ...	11784139
D(2) dopamine receptor	Ki	=	0.5	nM	9.3	Half-maximal inhibition of [3H]spiperone binding to Dopamine receptor D2 in rat ...	11784139
Rattus norvegicus	IC50	=	0.54	nM	9.27	In vitro inhibition of the accumulation of [3H]-NE into rat brain synaptosomes	1676758
Alpha-1B adrenergic receptor	Ki	=	0.56	nM	9.25	Displacement of [3H]prozosin from hamster cloned alpha-1b receptor	20857909
Serotonin 2 (5-HT2) receptor	IC50	=	0.57	nM	9.24	Ability to inhibit binding of [3H]KET to 5-hydroxytryptamine 2 receptor in rat c...	1676758
5-hydroxytryptamine receptor 2C	Ki	=	0.57	nM	9.24	Displacement of [3H]prozosin from human cloned 5HT2C receptor expressed in CHO c...	20857909
Rattus norvegicus	IC50	=	0.64	nM	9.19	Inhibition of [3H]norepinephrine uptake in rat brain synaptosomes	2892932
Alpha-1A adrenergic receptor	Ki	=	0.66	nM	9.18	Displacement of [3H]prozosin from bovine cloned Alpha-1A receptor expressed in B...	20857909
D(2) dopamine receptor	Ki	=	0.67	nM	9.17	Displacement of [3H]prozosin from human cloned dopamine D2 receptor expressed in...	20857909
Alpha-1D adrenergic receptor	Ki	=	0.77	nM	9.11	Displacement of [3H]prozosin from rat cloned alpha1d receptor	20857909
D(1A) dopamine receptor	IC50	=	2.2	nM	8.66	Ability to inhibit binding of [3H]-SCH- 23390 to Dopamine receptor D1 in rat str...	1676758
D(1A) dopamine receptor	Ki	=	2.3	nM	8.64	Half-maximal inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1 in ra...	11784139
D(1A) dopamine receptor	Ki	=	2.291	nM	8.64	Half-maximal inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1 in ra...	11784139
D(3) dopamine receptor	Ki	=	2.399	nM	8.62	Half-maximal inhibition of [3H]7-OH-DPAT binding to Dopamine receptor D3 in rat ...	11784139
D(3) dopamine receptor	Ki	=	2.4	nM	8.62	Half-maximal inhibition of [3H]-7-OH-DPAT binding to Dopamine receptor D3 in rat...	11784139
D(2) dopamine receptor	IC50	=	2.4	nM	8.62	Ability to inhibit binding of [3H]-SPI to dopamine receptor D2 in rat striatal m...	1676758

Literature References

PubMed	DOI	Target Context	# Activities
27173385	10.1016/j.ejmech.2016.04.058	Plasmodium falciparum	11
1676758	10.1021/jm00111a015	Rattus norvegicus	9
27173385	10.1016/j.ejmech.2016.04.058	Unchecked	6
27173385	10.1016/j.ejmech.2016.04.058	Chloroquine resistance transporter	5
27173385	10.1016/j.ejmech.2016.04.058	No relevant target	3
11784139	10.1021/jm010982y	5-hydroxytryptamine receptor 2A	2
20031418	10.1016/j.bmc.2009.11.060	Unchecked	2
6134833	10.1021/jm00361a002	Rattus norvegicus	2
-	10.6019/CHEMBL4651402	SARS-CoV-2	2
11784139	10.1021/jm010982y	D(3) dopamine receptor	2
11784139	10.1021/jm010982y	D(2) dopamine receptor	2
11784139	10.1021/jm010982y	D(1A) dopamine receptor	2
2892932	10.1021/jm00397a006	Rattus norvegicus	2
11784139	10.1021/jm010982y	Unchecked	1
6134833	10.1021/jm00361a002	Dopamine receptor	1
1676758	10.1021/jm00111a015	D(1A) dopamine receptor	1
1676758	10.1021/jm00111a015	D(2) dopamine receptor	1
1676758	10.1021/jm00111a015	Serotonin 2 (5-HT2) receptor	1
11784139	10.1021/jm010982y	Dopamine D2 receptor and Serotonin 2a receptor (D2 and 5HT2a)	1
1676758	10.1021/jm00111a015	Mus musculus	1

Data from ChEMBL 36 via Core Engine