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Compound Detail

CHEMBL4069091

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O=C(CCCN1CCN(c2cccc(Cl)c2Cl)CC1)Nc1ccn2ncc(/C=N\O)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4069091
Phase Preclinical
Structure Type MOL
InChI Key HQCCZCGQNSJNDG-YSMPRRRNSA-N
6
Targets
10
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

475.4
MW (Da)
3.99
ALogP
7
HBA
2
HBD
85.5
PSA (Ų)
0.31
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 C22H24Cl2N6O2
MW 475.38
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.89

Activity Summary

Ki 8 meas. best 9.3
EC50 2 meas. best 8.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 Ki 9.3 9.27 0.5 2
D(3) dopamine receptor
CHEMBL234
 Ki 8.66 8.66 2.2 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 8.59 8.59 2.6 1
D(3) dopamine receptor
CHEMBL234
 EC50 8.42 8.42 3.8 1
Unchecked
CHEMBL612545
 Ki 8.0 7.785 10.0 2
D(4) dopamine receptor
CHEMBL219
 Ki 7.51 7.51 31.0 1
D(2) dopamine receptor
CHEMBL217
 EC50 6.22 6.22 600.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 5.54 5.54 2900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 0.5 nM 9.3 Displacement of [3H]spiperone from human Dopamine D2S receptor expressed in CHO ... 28248104
D(2) dopamine receptor Ki = 0.57 nM 9.24 Displacement of [3H]spiperone from human Dopamine D2L receptor expressed in CHO ... 28248104
D(3) dopamine receptor Ki = 2.2 nM 8.66 Displacement of [3H]spiperone from human Dopamine D3 receptor expressed in CHO c... 28248104
5-hydroxytryptamine receptor 2A Ki = 2.6 nM 8.59 Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK293T c... 28248104
D(3) dopamine receptor EC50 = 3.8 nM 8.42 Agonist activity at human Dopamine D3 receptor expressed in HEK293T cell membran... 28248104
Unchecked Ki = 10.0 nM 8.0 Displacement of [3H]prazosin from adrenergic alpha 1 receptor in porcine cerebra... 28248104
Unchecked Ki = 27.0 nM 7.57 Displacement of [3H]WAY100635 from 5-HT1A receptor in porcine cerebral cortex af... 28248104
D(4) dopamine receptor Ki = 31.0 nM 7.51 Displacement of [3H]spiperone from human Dopamine D4 receptor expressed in CHO c... 28248104
D(2) dopamine receptor EC50 = 600.0 nM 6.22 Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membra... 28248104
D(1A) dopamine receptor Ki = 2900.0 nM 5.54 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 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