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Compound Detail

CHEMBL24077

(R)-SKF-38393
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Oc1cc2c(cc1O)[C@@H](c1ccccc1)CNCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL24077
Name (R)-SKF-38393
Phase Preclinical
Structure Type MOL
InChI Key JUDKOGFHZYMDMF-CQSZACIVSA-N
10
Targets
32
Activities
4
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

255.3
MW (Da)
2.38
ALogP
3
HBA
3
HBD
52.5
PSA (Ų)
0.69
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C16H17NO2
MW 255.32
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 0.88

Activity Summary

Ki 19 meas. best 9.3
EC50 7 meas. best 7.52
IC50 4 meas. best 7.46
Kd 2 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(1B) dopamine receptor
CHEMBL1850
 Ki 9.3 7.5067 0.5 3
D(1A) dopamine receptor
CHEMBL2056
 Ki 9.0 7.5117 1.0 6
D(1A) dopamine receptor
CHEMBL2056
 EC50 7.52 7.0533 30.0 3
D(1A) dopamine receptor
CHEMBL265
 IC50 7.46 7.38 35.0 2
D(1A) dopamine receptor
CHEMBL265
 Ki 7.46 7.28 35.0 3
Adenylate cyclase
CHEMBL2097167
 EC50 7.15 7.15 71.0 1
Adenylate cyclase type 5
CHEMBL3189
 EC50 7.1 7.1 80.0 1
D(1A) dopamine receptor
CHEMBL265
 EC50 7.0 7.0 100.0 1
Unchecked
CHEMBL612545
 IC50 7.0 7.0 100.0 1
D(1A) dopamine receptor
CHEMBL2056
 Kd 6.82 6.82 150.0 1
D(1) dopamine receptor
CHEMBL2368
 EC50 6.02 6.02 950.0 1
D(2) dopamine receptor
CHEMBL339
 Ki 5.54 5.2867 2900.0 3
Adrenergic receptor alpha-2
CHEMBL2093864
 Ki 5.52 5.52 3050.0 1
D(2) dopamine receptor
CHEMBL339
 IC50 5.43 5.43 3750.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 5.33 5.18 4670.0 3
D(2) dopamine receptor
CHEMBL217
 Kd 5.02 5.02 9500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(1B) dopamine receptor Ki = 0.5 nM 9.3 Agonist activity at dopamine D5 receptor (unknown origin) 32631525
D(1A) dopamine receptor Ki = 1.0 nM 9.0 Agonist activity at dopamine D1 receptor (unknown origin) 32631525
D(1A) dopamine receptor Ki = 5.1 nM 8.29 Binding affinity against Dopamine receptor D1 in rat radioligand 1973733
D(1A) dopamine receptor EC50 = 30.0 nM 7.52 Agonist activity at human recombinant dopamine D1 receptor expressed in CHO cell... 18313303
D(1A) dopamine receptor Ki = 35.0 nM 7.46 In vitro binding affinity against Dopamine receptor D1 like from rat caudate mem... 9171869
D(1A) dopamine receptor IC50 = 35.0 nM 7.46 Displacement of [3H]- #NAME? from binding Dopamine receptor D1 in rat striatum 1971308
D(1A) dopamine receptor IC50 = 50.0 nM 7.3 Displacement of [3H]-SCH- 23390 (0.3 nM) from dopamine receptor D1 in crude memb... 1533424
D(1A) dopamine receptor Ki = 56.0 nM 7.25 Binding affinity against cloned human Dopamine receptor D1 using [125I]-SCH 2398... 7658429
D(1A) dopamine receptor EC50 = 59.0 nM 7.23 Adenylate cyclase assay carried out in LTK cells transfected with human Dopamine... 7658429
D(1A) dopamine receptor Ki = 64.1 nM 7.19 Binding affinity for dopamine receptor D1 1833546
D(1A) dopamine receptor Ki = 64.1 nM 7.19 Binding affinity using [125 I] SCH 23982 radioligand competitive binding assay o... 1652023
Adenylate cyclase EC50 = 71.0 nM 7.15 Compound was tested for the adenylate cyclase stimulation 1531365
D(1A) dopamine receptor Ki = 73.0 nM 7.14 Agonist activity at dopamine D1 receptor (unknown origin) 24900831
Adenylate cyclase type 5 EC50 = 80.0 nM 7.1 Effective concentration required to stimulate Adenylate cyclase 1973733
Unchecked IC50 = 100.0 nM 7.0 Stimulation of Adenylate cyclase from rat striatal membranes 1971308
D(1A) dopamine receptor EC50 = 100.0 nM 7.0 Tested for its affinity towards Dopamine receptor D1 in rat striatal membrane 7914538
D(1A) dopamine receptor Ki = 130.0 nM 6.89 Binding affinity against dopamine receptor D1 by using [3H]-SCH- 23390 as radiol... 1956042
D(1A) dopamine receptor Kd = 150.0 nM 6.82 Equilibrium dissociation constant against recombinant Dopamine receptor D1A expr... 8632409
D(1B) dopamine receptor Ki = 245.47 nM 6.61 Displacement of [3H]SCH23390 from dopamine D5 receptor (unknown origin) 24365159
D(1B) dopamine receptor Ki = 247.0 nM 6.61 Displacement of [3H]SCH23390 from dopamine D5 receptor (unknown origin) 24365159

Literature References

PubMed DOI Target Context # Activities
1652023 10.1021/jm00112a034 D(1A) dopamine receptor 5
8632409 10.1021/jm950447w D(1A) dopamine receptor 3
7658429 10.1021/jm00018a002 D(1A) dopamine receptor 3
1833546 10.1021/jm00114a002 Rattus norvegicus 3
7658429 10.1021/jm00018a002 D(2) dopamine receptor 3
1971308 10.1021/jm00168a034 Unchecked 2
1973733 10.1021/jm00170a025 Adenylate cyclase type 5 2
9171869 10.1021/jm970038v D(1) dopamine receptor 2
24365159 10.1016/j.bmcl.2013.12.024 D(1B) dopamine receptor 2
1652023 10.1021/jm00112a034 D(2) dopamine receptor 2
18313303 10.1016/j.bmc.2007.06.036 D(1A) dopamine receptor 2
8558526 10.1021/jm950707+ D(1A) dopamine receptor 2
2886663 10.1021/jm00391a007 Unchecked 2
1652023 10.1021/jm00112a034 Unchecked 1
1956042 10.1021/jm00115a012 D(1A) dopamine receptor 1
9784114 10.1021/jm9800292 D(2) dopamine receptor 1
9784114 10.1021/jm9800292 D(1A) dopamine receptor 1
32631525 10.1016/j.bmcl.2020.127305 D(1B) dopamine receptor 1
1533424 10.1021/jm00086a016 D(2) dopamine receptor 1
1533424 10.1021/jm00086a016 D(1A) dopamine receptor 1

Data from ChEMBL 36 via Core Engine