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Compound Detail

CHEMBL4060403

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O=Cc1cnn2ccc(NC(=O)CCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4060403
Phase Preclinical
Structure Type MOL
InChI Key PMBZPLQKUNCRDH-UHFFFAOYSA-N
6
Targets
10
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

460.4
MW (Da)
3.99
ALogP
6
HBA
1
HBD
70.0
PSA (Ų)
0.54
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23Cl2N5O2
MW 460.37
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.81

Activity Summary

Ki 8 meas. best 9.52
EC50 2 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 Ki 9.52 9.455 0.3 2
D(3) dopamine receptor
CHEMBL234
 Ki 8.77 8.77 1.7 1
Unchecked
CHEMBL612545
 Ki 8.31 7.995 4.9 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 8.2 8.2 6.3 1
D(2) dopamine receptor
CHEMBL217
 EC50 7.89 7.89 13.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 7.52 7.52 30.0 1
D(3) dopamine receptor
CHEMBL234
 EC50 7.43 7.43 37.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 6.68 6.68 210.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 0.3 nM 9.52 Displacement of [3H]spiperone from human Dopamine D2L receptor expressed in CHO ... 28248104
D(2) dopamine receptor Ki = 0.41 nM 9.39 Displacement of [3H]spiperone from human Dopamine D2S receptor expressed in CHO ... 28248104
D(3) dopamine receptor Ki = 1.7 nM 8.77 Displacement of [3H]spiperone from human Dopamine D3 receptor expressed in CHO c... 28248104
Unchecked Ki = 4.9 nM 8.31 Displacement of [3H]prazosin from adrenergic alpha 1 receptor in porcine cerebra... 28248104
5-hydroxytryptamine receptor 2A Ki = 6.3 nM 8.2 Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK293T c... 28248104
D(2) dopamine receptor EC50 = 13.0 nM 7.89 Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membra... 28248104
Unchecked Ki = 21.0 nM 7.68 Displacement of [3H]WAY100635 from 5-HT1A receptor in porcine cerebral cortex af... 28248104
D(4) dopamine receptor Ki = 30.0 nM 7.52 Displacement of [3H]spiperone from human Dopamine D4 receptor expressed in CHO c... 28248104
D(3) dopamine receptor EC50 = 37.0 nM 7.43 Agonist activity at human Dopamine D3 receptor expressed in HEK293T cell membran... 28248104
D(1A) dopamine receptor Ki = 210.0 nM 6.68 Displacement of [3H]SCH23390 from human Dopamine D1 receptor expressed in HEK293... 28248104

Literature References

PubMed DOI Target Context # Activities
28248104 10.1021/acs.jmedchem.6b01857 D(2) dopamine receptor 5
28248104 10.1021/acs.jmedchem.6b01857 D(3) dopamine receptor 3
28248104 10.1021/acs.jmedchem.6b01857 Unchecked 2
28248104 10.1021/acs.jmedchem.6b01857 D(1A) dopamine receptor 1
28248104 10.1021/acs.jmedchem.6b01857 D(4) dopamine receptor 1
28248104 10.1021/acs.jmedchem.6b01857 5-hydroxytryptamine receptor 2A 1

Data from ChEMBL 36 via Core Engine