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Compound Detail

CHEMBL28338

A-86929
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CCCc1cc2c(s1)CN[C@@H]1CCc3cc(O)c(O)cc3[C@@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL28338
Name A-86929
Phase Preclinical
Structure Type MOL
InChI Key REHAKLRYABHSQJ-KDOFPFPSSA-N

Known Names

A-86929 Di-deacetyl adrogolide
6
Targets
11
Activities
2
Assay Types
0
PK Parameters
14
Publications
2
Known Names

Molecular Properties

315.4
MW (Da)
3.66
ALogP
4
HBA
3
HBD
52.5
PSA (Ų)
0.74
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Single Enantiomer

Extended Properties

Molecular Formula C18H21NO2S
MW 315.44
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.56

Activity Summary

Ki 7 meas. best 7.85
EC50 4 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(1A) dopamine receptor
CHEMBL2056
 EC50 8.05 8.05 9.0 2
D(1A) dopamine receptor
CHEMBL265
 Ki 7.85 7.85 14.0 1
D(1) dopamine receptor
CHEMBL2368
 EC50 7.62 7.62 24.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 7.31 7.31 49.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 6.15 6.15 710.0 2
D(2) dopamine receptor
CHEMBL339
 Ki 6.1 6.1 800.0 1
D(2) dopamine receptor
CHEMBL217
 EC50 5.41 5.41 3900.0 1
Adrenergic receptor alpha-2
CHEMBL2093864
 Ki 5.4 5.4 4020.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(1A) dopamine receptor EC50 = 9.0 nM 8.05 Adenylate cyclase assay carried out in LTK cells transfected with human Dopamine... 7658429
D(1A) dopamine receptor EC50 = 9.0 nM 8.05 Potency in adenylate cyclase functional assay against Dopamine receptor D1 10360732
D(1A) dopamine receptor Ki = 14.0 nM 7.85 In vitro binding affinity against Dopamine receptor D1 like from rat caudate mem... 9171869
D(1) dopamine receptor EC50 = 24.0 nM 7.62 Ability to stimulate the Dopamine receptor D1 like was assayed by measuring cAMP... 9171869
D(1A) dopamine receptor Ki = 49.0 nM 7.31 Binding affinity against cloned human Dopamine receptor D1 using [125I]-SCH 2398... 7658429
D(1A) dopamine receptor Ki = 49.0 nM 7.31 Binding affinity to Dopamine receptor D1 by using radioligand [125I]SCH-23982 in... 10360732
D(2) dopamine receptor Ki = 710.0 nM 6.15 Binding affinity against cloned human Dopamine receptor D2 using [3H]spiperone a... 7658429
D(2) dopamine receptor Ki = 710.0 nM 6.15 Binding affinity to human Dopamine receptor D2 by using radioligand [3H]spiperon... 10360732
D(2) dopamine receptor Ki = 800.0 nM 6.1 In vitro binding affinity against Dopamine receptor D2 like from rat caudate mem... 9171869
D(2) dopamine receptor EC50 = 3900.0 nM 5.41 Adenylate cyclase assay carried out in LTK cells transfected with human Dopamine... 7658429
Adrenergic receptor alpha-2 Ki = 4020.0 nM 5.4 In vitro binding affinity against adrenergic Alpha-2 adrenergic receptor from ra... 9171869

Literature References

PubMed DOI Target Context # Activities
7658429 10.1021/jm00018a002 D(1A) dopamine receptor 3
7658429 10.1021/jm00018a002 D(2) dopamine receptor 3
10360732 10.1016/s0960-894x(99)00214-0 D(1A) dopamine receptor 3
12166939 10.1021/jm0101545 Rattus norvegicus 2
9171869 10.1021/jm970038v D(1) dopamine receptor 2
9171869 10.1021/jm970038v Rattus norvegicus 2
9171869 10.1021/jm970038v Unchecked 2
9171869 10.1021/jm970038v D(1A) dopamine receptor 1
9171869 10.1021/jm970038v D(2) dopamine receptor 1
9171869 10.1021/jm970038v Adrenergic receptor alpha-2 1
9171869 10.1021/jm970038v Mus musculus 1
9171869 10.1021/jm970038v Dopamine receptors; D1 & D2 1
10360732 10.1016/s0960-894x(99)00214-0 D(2) dopamine receptor 1
10360732 10.1016/s0960-894x(99)00214-0 Dopamine D1 and D2 receptor 1

Data from ChEMBL 36 via Core Engine