Compound Detail

CHEMBL38992

ETISULERGINE

🧪 Phase II

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🧪 Phase II

CCN(CC)S(=O)(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL38992
Name	ETISULERGINE
Phase	Phase II
Structure Type	MOL
InChI Key	YHEIHLVIKSTGJE-YXJHDRRASA-N

Known Names

Etisulergina Etisulergine

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

376.5

MW (Da)

2.06

ALogP

HBA

HBD

68.4

PSA (Å²)

0.84

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Single Enantiomer

Flags

Natural Product

USAN Stem

-erg-

Extended Properties

Molecular Formula	C19H28N4O2S
MW	376.53
Aromatic Rings	2
Heavy Atoms	26
NP-Likeness	0.08

Activity Summary

IC50 12 meas. best 7.6

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dopamine receptor CHEMBL2096970	IC50	7.6	7.26	25.0	4
Unchecked CHEMBL612545	IC50	7.6	7.26	25.0	2
Serotonin (5-HT) receptor CHEMBL2094123	IC50	7.58	7.58	26.0	2
Adrenergic receptor alpha-2 CHEMBL2093864	IC50	6.32	6.32	480.0	2
Adrenergic receptor alpha-1 CHEMBL1907610	IC50	5.48	5.48	3300.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	25.0	nM	7.6	Dopamine receptor binding affinity by displacing the radioligand [3H]spiroperido...	3712381
Dopamine receptor	IC50	=	25.0	nM	7.6	In vitro inhibitory activity against dopamine receptor from calf caudate using [...	3973904
Dopamine receptor	IC50	=	25.0	nM	7.6	In vitro inhibitory activity was evaluated against,[3H]spiperone calf caudate (S...	4045929
Serotonin (5-HT) receptor	IC50	=	26.0	nM	7.58	In vitro inhibitory activity against serotonin receptor from rat frontal cortex ...	3973904
Serotonin (5-HT) receptor	IC50	=	26.0	nM	7.58	In vitro inhibitory activity was evaluated against,[3H]spiperone rat frontal cor...	4045929
Unchecked	IC50	=	120.0	nM	6.92	Dopamine receptor binding affinity by displacing the radioligand [3H]-dopamine f...	3712381
Dopamine receptor	IC50	=	120.0	nM	6.92	In vitro inhibitory activity against dopamine receptor from calf caudate using [...	3973904
Dopamine receptor	IC50	=	120.0	nM	6.92	In vitro inhibitory activity was evaluated against,[3H]dopamine (DA),calf caudat...	4045929
Adrenergic receptor alpha-2	IC50	=	480.0	nM	6.32	In vitro inhibitory activity against alpha-2 adrenergic receptor from rat brain ...	3973904
Adrenergic receptor alpha-2	IC50	=	480.0	nM	6.32	In vitro inhibitory activity was evaluated against,[3H]clonidine (Clon) rat brai...	4045929
Adrenergic receptor alpha-1	IC50	=	3300.0	nM	5.48	In vitro inhibitory activity against alpha-1 adrenergic receptor from whole rat ...	3973904
Adrenergic receptor alpha-1	IC50	=	3300.0	nM	5.48	In vitro inhibitory activity was evaluated against,[3H]WB 4101 whole rat brain a...	4045929

Literature References

PubMed	DOI	Target Context	# Activities
3712381	10.1021/jm00156a007	Rattus norvegicus	3
3973904	10.1021/jm00381a017	Rattus norvegicus	3
3712381	10.1021/jm00156a007	Unchecked	2
3973904	10.1021/jm00381a017	Dopamine receptor	2
3973904	10.1021/jm00381a017	Serotonin (5-HT) receptor	2
4045929	10.1021/jm00148a030	Dopamine receptor	2
4045929	10.1021/jm00148a030	Serotonin (5-HT) receptor	2
3973904	10.1021/jm00381a017	Adrenergic receptor alpha-2	1
3973904	10.1021/jm00381a017	Adrenergic receptor alpha-1	1
4045929	10.1021/jm00148a030	Rattus norvegicus	1
4045929	10.1021/jm00148a030	Adrenergic receptor alpha-2	1
4045929	10.1021/jm00148a030	Adrenergic receptor alpha-1	1

Data from ChEMBL 36 via Core Engine