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Compound Detail

CHEMBL26736

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NC1CCc2cc(O)c(O)cc2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL26736
Phase Preclinical
Structure Type MOL
InChI Key ASXGAOFCKGHGMF-UHFFFAOYSA-N
7
Targets
13
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

179.2
MW (Da)
0.91
ALogP
3
HBA
3
HBD
66.5
PSA (Ų)
0.52
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C10H13NO2
MW 179.22
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness 1.03

Activity Summary

IC50 8 meas. best 8.77
EC50 3 meas. best 7.77
Ki 2 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dopamine receptor
CHEMBL2093868
 IC50 8.77 8.6 1.7 3
Dopamine receptor
CHEMBL2096970
 IC50 8.22 8.22 6.0 1
Mus musculus
CHEMBL375
 IC50 8.0 8.0 10.0 1
Rattus norvegicus
CHEMBL376
 Ki 7.92 7.92 12.0 1
Oryctolagus cuniculus
CHEMBL374
 EC50 7.77 7.77 17.0 1
Rattus norvegicus
CHEMBL376
 IC50 7.61 7.61 24.5 1
D(2) dopamine receptor
CHEMBL339
 Ki 7.18 7.18 65.7 1
D(2) dopamine receptor
CHEMBL339
 IC50 6.16 6.16 700.0 1
Cavia porcellus
CHEMBL369
 EC50 5.6 5.04 2500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dopamine receptor IC50 = 1.7 nM 8.77 Inhibitory concentration for half-maximal displacement of 1.0 nM [3H]ADTN specif... 7200145
Dopamine receptor IC50 = 3.0 nM 8.52 Inhibitory concentration half-maximal displacement of 1.0 nM [3H]NPA specific bi... 7200145
Dopamine receptor IC50 = 3.1 nM 8.51 Evaluated for the inhibition of binding of [3H]DA (dopamine) to dopamine recepto... 7108901
Dopamine receptor IC50 = 6.0 nM 8.22 Evaluated for the inhibition of binding of [3H]DA (dopamine) to dopamine recepto... 7108901
Mus musculus IC50 = 10.0 nM 8.0 Compound concentration that causes inhibition of [3H]-acetyl choline release by ... 6143827
Rattus norvegicus Ki = 12.0 nM 7.92 Binding affinity to rat corpus striatum was determined using [3H]NPA as radiolig... 6090664
Oryctolagus cuniculus EC50 = 17.0 nM 7.77 Inhibition of the constrictor response to electrical stimulation in rabbit ear a... 2871192
Rattus norvegicus IC50 = 24.5 nM 7.61 Concentration required to reduce the specific binding of [3H]NPA by 50% to rat c... 6090664
D(2) dopamine receptor Ki = 65.7 nM 7.18 Competitive binding assay against Dopamine receptor D2 in rat striatal membranes... 2136916
D(2) dopamine receptor IC50 = 700.0 nM 6.16 Inhibition of specific binding of [3H]spiroperidol to Dopamine receptor D2 in ra... 9767652
Cavia porcellus EC50 = 2500.0 nM 5.6 Effective concentration for increasing potency force in guinea pig isolated left... 7277389
Cavia porcellus EC50 = 33000.0 nM 4.48 Effective concentration for increasing potency rate in guinea pig isolated right... 7277389

Literature References

PubMed DOI Target Context # Activities
7277389 10.1021/jm00139a013 Canis familiaris 6
29125 10.1021/jm00206a023 Sodium-dependent dopamine transporter 4
7277389 10.1021/jm00139a013 Cavia porcellus 4
- 10.6019/CHEMBL3301361 No relevant target 2
4068005 10.1021/jm00150a010 D(1A) dopamine receptor 2
4068005 10.1021/jm00150a010 D(2) dopamine receptor 2
6090664 10.1021/jm00376a020 Rattus norvegicus 2
7200145 10.1021/jm00346a007 Dopamine receptor 2
2875183 10.1021/jm00159a010 D(1A) dopamine receptor 2
7108901 10.1021/jm00349a017 Dopamine receptor 2
2871192 10.1021/jm00155a024 Oryctolagus cuniculus 1
6090664 10.1021/jm00376a020 No relevant target 1
7097723 10.1021/jm00348a018 No relevant target 1
9767652 10.1021/jm980284m D(2) dopamine receptor 1
2136916 10.1021/jm00163a029 D(2) dopamine receptor 1
6143827 10.1021/jm00371a021 Mus musculus 1
3156993 10.1021/jm00382a002 D(2) dopamine receptor 1
7277389 10.1021/jm00139a013 Unchecked 1
4068005 10.1021/jm00150a010 Oryctolagus cuniculus 1
2875183 10.1021/jm00159a010 Oryctolagus cuniculus 1

Data from ChEMBL 36 via Core Engine