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Compound Detail

CHEMBL4091064

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

Basic Information

ChEMBL ID CHEMBL4091064
Phase Preclinical
Structure Type MOL
InChI Key MBMINXDPXIMQPF-UHFFFAOYSA-N
6
Targets
10
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

457.4
MW (Da)
4.05
ALogP
6
HBA
1
HBD
76.7
PSA (Ų)
0.60
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 C22H22Cl2N6O
MW 457.37
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -2.17

Activity Summary

Ki 8 meas. best 9.28
EC50 2 meas. best 7.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 Ki 9.28 9.16 0.5 2
D(3) dopamine receptor
CHEMBL234
 Ki 8.64 8.64 2.3 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 8.25 8.25 5.6 1
Unchecked
CHEMBL612545
 Ki 8.07 7.735 8.5 2
D(4) dopamine receptor
CHEMBL219
 Ki 7.5 7.5 32.0 1
D(3) dopamine receptor
CHEMBL234
 EC50 7.21 7.21 62.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 6.6 6.6 250.0 1
D(2) dopamine receptor
CHEMBL217
 EC50 6.06 6.06 870.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 0.52 nM 9.28 Displacement of [3H]spiperone from human Dopamine D2S receptor expressed in CHO ... 28248104
D(2) dopamine receptor Ki = 0.91 nM 9.04 Displacement of [3H]spiperone from human Dopamine D2L receptor expressed in CHO ... 28248104
D(3) dopamine receptor Ki = 2.3 nM 8.64 Displacement of [3H]spiperone from human Dopamine D3 receptor expressed in CHO c... 28248104
5-hydroxytryptamine receptor 2A Ki = 5.6 nM 8.25 Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK293T c... 28248104
Unchecked Ki = 8.5 nM 8.07 Displacement of [3H]prazosin from adrenergic alpha 1 receptor in porcine cerebra... 28248104
D(4) dopamine receptor Ki = 32.0 nM 7.5 Displacement of [3H]spiperone from human Dopamine D4 receptor expressed in CHO c... 28248104
Unchecked Ki = 40.0 nM 7.4 Displacement of [3H]WAY100635 from 5-HT1A receptor in porcine cerebral cortex af... 28248104
D(3) dopamine receptor EC50 = 62.0 nM 7.21 Agonist activity at human Dopamine D3 receptor expressed in HEK293T cell membran... 28248104
D(1A) dopamine receptor Ki = 250.0 nM 6.6 Displacement of [3H]SCH23390 from human Dopamine D1 receptor expressed in HEK293... 28248104
D(2) dopamine receptor EC50 = 870.0 nM 6.06 Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membra... 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 3
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