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Compound Detail

CHEMBL76402

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CCN1CCC[C@H]1CNC(=O)c1c(O)c(Br)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL76402
Phase Preclinical
Structure Type MOL
InChI Key WGLPSCZHULDZSS-JTQLQIEISA-N
6
Targets
13
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

387.3
MW (Da)
2.39
ALogP
5
HBA
2
HBD
71.0
PSA (Ų)
0.78
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H23BrN2O4
MW 387.27
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -0.43

Activity Summary

Ki 10 meas. best 10.19
IC50 3 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL339
 Ki 10.19 10.19 0.1 2
D(3) dopamine receptor
CHEMBL234
 Ki 9.38 9.38 0.4 1
D(2) dopamine receptor
CHEMBL217
 Ki 9.19 8.995 0.7 2
D(2) dopamine receptor
CHEMBL339
 IC50 8.85 8.85 1.4 3
D(4) dopamine receptor
CHEMBL219
 Ki 6.68 6.68 210.0 1
Unchecked
CHEMBL612545
 Ki 6.08 5.8867 830.0 3
D(1A) dopamine receptor
CHEMBL5067
 Ki 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 Ki = 0.064 nM 10.19 Inhibition of [3H]spiperone binding to rat striatal membrane Dopamine receptor D... 1969484
D(2) dopamine receptor Ki = 0.064 nM 10.19 Inhibition of [3H]raclopride binding to rat striatal dopamine receptor D2 1672158
D(3) dopamine receptor Ki = 0.42 nM 9.38 Displacement of [3H]spiperone from dopamine D3 receptor in CHO cells 17765546
D(2) dopamine receptor Ki = 0.65 nM 9.19 Displacement of [3H]spiperone from dopamine D2long receptor in CHO cells 17765546
D(2) dopamine receptor IC50 = 1.4 nM 8.85 In vitro ability to inhibit the binding of [3H]spiperone to dopamine receptor D2... 1969484
D(2) dopamine receptor IC50 = 1.4 nM 8.85 The affinity for the Dopamine receptor D2 was assessed by the inhibition of [3H]... 1973734
D(2) dopamine receptor IC50 = 1.4 nM 8.85 Inhibition of [3H]spiperone binding to rat striatal dopamine receptor D2 was det... 1672158
D(2) dopamine receptor Ki = 1.6 nM 8.8 Displacement of [3H]spiperone from dopamine D2short receptor in CHO cells 17765546
D(4) dopamine receptor Ki = 210.0 nM 6.68 Displacement of [3H]spiperone from dopamine D4.4 receptor in CHO cells 17765546
Unchecked Ki = 830.0 nM 6.08 Displacement of [3H]prazosin from adrenergic-alpha-1 receptor in pig striatal me... 17765546
Unchecked Ki = 1200.0 nM 5.92 Displacement of [3H]ketanserin from serotonin 5-HT2 receptor in pig striatal mem... 17765546
Unchecked Ki = 2200.0 nM 5.66 Displacement of [3H]8HO-DPAT from serotonin 5-HT1A receptor in pig striatal memb... 17765546
D(1A) dopamine receptor Ki = 15000.0 nM 4.82 Displacement of [3H]SCH23990 from dopamine D1 receptor in pig striatal membrane 17765546

Literature References

PubMed DOI Target Context # Activities
1969484 10.1021/jm00166a012 Rattus norvegicus 4
1672158 10.1021/jm00107a012 Rattus norvegicus 4
17765546 10.1016/j.bmc.2007.07.017 Unchecked 3
1969484 10.1021/jm00166a012 D(2) dopamine receptor 2
1973734 10.1021/jm00170a040 Rattus norvegicus 2
1672158 10.1021/jm00107a012 D(2) dopamine receptor 2
17765546 10.1016/j.bmc.2007.07.017 D(2) dopamine receptor 2
1973734 10.1021/jm00170a040 D(2) dopamine receptor 1
17765546 10.1016/j.bmc.2007.07.017 D(4) dopamine receptor 1
17765546 10.1016/j.bmc.2007.07.017 D(3) dopamine receptor 1
17765546 10.1016/j.bmc.2007.07.017 D(1A) dopamine receptor 1

Data from ChEMBL 36 via Core Engine