Compound Detail

CHEMBL163911

DELEQUAMINE

🧪 Phase II

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🧪 Phase II

COc1ccc2c(c1)CCN1C[C@H]3CCCN(S(C)(=O)=O)[C@H]3C[C@@H]21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL163911
Name	DELEQUAMINE
Phase	Phase II
Structure Type	MOL
InChI Key	JKDBLHWERQWYKF-JLSDUUJJSA-N

Known Names

Delecuamina Delequamine

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

350.5

MW (Da)

2.04

ALogP

HBA

HBD

49.9

PSA (Å²)

0.82

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Single Enantiomer

USAN Year

1994

Extended Properties

Molecular Formula	C18H26N2O3S
MW	350.48
Aromatic Rings	1
Heavy Atoms	24
NP-Likeness	-0.16

Activity Summary

Ki 2 meas. best 9.18

Kd 1 meas. best 9.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cavia porcellus CHEMBL369	Kd	9.7	9.7	0.2	1
Adrenergic receptor alpha-2 CHEMBL2093864	Ki	9.18	9.18	0.7	1
Adrenergic receptor alpha-1 CHEMBL1907610	Ki	4.99	4.99	10232.9	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cavia porcellus	Kd	=	0.1995	nM	9.7	In vitro reversal of inhibitory effect of UK - 14304 on the contractile response...	1671705
Adrenergic receptor alpha-2	Ki	=	0.6607	nM	9.18	Binding affinity to alpha-2 adrenergic receptor determined by measurement of [3H...	1671705
Adrenergic receptor alpha-1	Ki	=	10232.93	nM	4.99	Binding affinity to alpha-1 adrenergic receptor determined by measurement of [3H...	1671705

Literature References

PubMed	DOI	Target Context	# Activities
1671705	10.1021/jm00106a036	Adrenergic receptor alpha-2	3
1671705	10.1021/jm00106a036	Adrenergic receptor alpha-1	1
1671705	10.1021/jm00106a036	Cavia porcellus	1
1671705	10.1021/jm00106a036	Adrenergic receptor alpha	1

Data from ChEMBL 36 via Core Engine