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Compound Detail

CHEMBL11845

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CCCN(CCC)C1CCc2c(ccc(O)c2O)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL11845
Phase Preclinical
Structure Type MOL
InChI Key JQHSYAQISCFWOK-UHFFFAOYSA-N
6
Targets
8
Activities
3
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

263.4
MW (Da)
3.08
ALogP
3
HBA
2
HBD
43.7
PSA (Ų)
0.80
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H25NO2
MW 263.38
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 0.13

Activity Summary

IC50 5 meas. best 8.6
Ki 2 meas. best 8.52
EC50 1 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 EC50 9.15 9.15 0.7 1
Dopamine receptor
CHEMBL2093868
 IC50 8.6 7.8 2.5 3
D(2) dopamine receptor
CHEMBL339
 Ki 8.52 8.52 3.0 1
Adrenergic receptor alpha-2
CHEMBL2093864
 IC50 7.1 7.1 80.0 1
D(1A) dopamine receptor
CHEMBL265
 Ki 6.77 6.77 170.0 1
Adrenergic receptor alpha-1
CHEMBL1907610
 IC50 4.82 4.82 15000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor EC50 = 0.7 nM 9.15 Tested for intrinsic activity towards Dopamine receptor D2 in CHO cells 12954065
Dopamine receptor IC50 = 2.5 nM 8.6 Inhibitory activity against [3H]NPA binding (0.45) to dopamine receptor in stria... 4039369
D(2) dopamine receptor Ki = 3.0 nM 8.52 In vitro binding affinity towards Dopamine receptor D2 12954065
Dopamine receptor IC50 = 4.0 nM 8.4 Inhibitory activity against [3H]NPA binding (0.45) to dopamine receptors in stri... 4039369
Adrenergic receptor alpha-2 IC50 = 80.0 nM 7.1 50% inhibition of specific [3H]clonidine binding (0.4 nM) to Alpha-2 adrenergic ... 6142954
D(1A) dopamine receptor Ki = 170.0 nM 6.77 In vitro binding affinity towards Dopamine receptor D1 12954065
Dopamine receptor IC50 = 400.0 nM 6.4 Inhibitory activity against [3H]NPA binding (0.45) to dopamine receptor in stria... 4039369
Adrenergic receptor alpha-1 IC50 = 15000.0 nM 4.82 Binding affinity against alpha-1 adrenergic receptor is the ability to inhibit t... 6142954

Literature References

PubMed DOI Target Context # Activities
4039369 10.1021/jm50001a024 Rattus norvegicus 27
2967374 10.1021/jm00401a005 Rattus norvegicus 9
12954065 10.1021/jm0307786 D(2) dopamine receptor 3
4039369 10.1021/jm50001a024 Dopamine receptor 3
8064801 10.1021/jm00043a013 Rattus norvegicus 2
10741554 10.1016/s0960-894x(00)00049-4 Oryctolagus cuniculus 2
12954065 10.1021/jm0307786 D(1A) dopamine receptor 2
8064801 10.1021/jm00043a013 D(2) dopamine receptor 1
6142954 10.1021/jm00370a011 Oryctolagus cuniculus 1
6142954 10.1021/jm00370a011 Adrenergic receptor alpha-1 1
6142954 10.1021/jm00370a011 Adrenergic receptor alpha-2 1
2967374 10.1021/jm00401a005 Unchecked 1

Data from ChEMBL 36 via Core Engine