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Compound Detail

CHEMBL3084502

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O[C@]1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2Cc1c[nH]c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3084502
Phase Preclinical
Structure Type MOL
InChI Key AXPWNFAVTPIWHV-HATOLVCRSA-N
6
Targets
10
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

366.9
MW (Da)
4.84
ALogP
2
HBA
2
HBD
39.3
PSA (Ų)
0.70
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23ClN2O
MW 366.89
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.38

Activity Summary

Ki 8 meas. best 10.3
IC50 2 meas. best 7.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 10.3 10.3 0.1 1
D(3) dopamine receptor
CHEMBL234
 IC50 7.91 7.91 12.3 1
D(3) dopamine receptor
CHEMBL234
 Ki 7.81 7.705 15.5 2
D(2) dopamine receptor
CHEMBL217
 Ki 7.48 7.135 33.4 2
D(2) dopamine receptor
CHEMBL217
 IC50 7.32 7.32 48.3 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 5.91 5.91 1220.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 5.52 5.52 3007.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 5.32 5.32 4770.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.05 nM 10.3 Ratio of Ki for human dopamine D2 receptor to Ki for human dopamine D4 receptor 19155177
D(3) dopamine receptor IC50 = 12.3 nM 7.91 Antagonist activity at dopamine D3 receptor 18774793
D(3) dopamine receptor Ki = 15.5 nM 7.81 Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 c... 18774793
D(3) dopamine receptor Ki = 25.0 nM 7.6 Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by liquid ... 19155177
D(2) dopamine receptor Ki = 33.4 nM 7.48 Displacement of [125I]IABN from human dopamine D2L receptor expressed in HEK293 ... 18774793
D(2) dopamine receptor IC50 = 48.3 nM 7.32 Antagonist activity at dopamine D2 receptor 18774793
D(2) dopamine receptor Ki = 160.3 nM 6.79 Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by liquid ... 19155177
D(1A) dopamine receptor Ki = 1220.0 nM 5.91 Displacement of [3H]SCH23390 from dopamine D1 receptor 18774793
D(4) dopamine receptor Ki = 3007.0 nM 5.52 Displacement of [125I]DOI from human dopamine D4 receptor by liquid scintillatio... 19155177
5-hydroxytryptamine receptor 2A Ki = 4770.0 nM 5.32 Displacement of [3H]ketanserin from 5HT2A receptor 18774793

Literature References

PubMed DOI Target Context # Activities
18774793 10.1021/jm800532x D(2) dopamine receptor 2
18774793 10.1021/jm800532x D(3) dopamine receptor 2
18774793 10.1021/jm800532x 5-hydroxytryptamine receptor 1A 1
18774793 10.1021/jm800532x 5-hydroxytryptamine receptor 2A 1
18774793 10.1021/jm800532x 5-hydroxytryptamine receptor 2C 1
18774793 10.1021/jm800532x D(1A) dopamine receptor 1
18774793 10.1021/jm800532x D(4) dopamine receptor 1
19155177 10.1016/j.bmc.2008.12.054 D(2) dopamine receptor 1
19155177 10.1016/j.bmc.2008.12.054 D(3) dopamine receptor 1
19155177 10.1016/j.bmc.2008.12.054 D(4) dopamine receptor 1
19155177 10.1016/j.bmc.2008.12.054 Unchecked 1

Data from ChEMBL 36 via Core Engine