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Compound Detail

CHEMBL4091155

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O=C(CCCN1CCN(c2cccc(Cl)c2Cl)CC1)Nc1ccn2nccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4091155
Phase Preclinical
Structure Type MOL
InChI Key PELJKMLXUPTOKG-UHFFFAOYSA-N
6
Targets
10
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

432.4
MW (Da)
4.18
ALogP
5
HBA
1
HBD
52.9
PSA (Ų)
0.64
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 C21H23Cl2N5O
MW 432.36
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.97

Activity Summary

Ki 8 meas. best 8.31
EC50 2 meas. best 7.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 8.31 8.31 4.9 1
D(3) dopamine receptor
CHEMBL234
 Ki 8.25 8.25 5.6 1
Unchecked
CHEMBL612545
 Ki 8.12 7.88 7.5 2
D(2) dopamine receptor
CHEMBL217
 Ki 8.11 8.1 7.8 2
D(4) dopamine receptor
CHEMBL219
 Ki 7.85 7.85 14.0 1
D(3) dopamine receptor
CHEMBL234
 EC50 7.35 7.35 45.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 6.62 6.62 240.0 1
D(2) dopamine receptor
CHEMBL217
 EC50 6.62 6.62 240.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Ki = 4.9 nM 8.31 Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK293T c... 28248104
D(3) dopamine receptor Ki = 5.6 nM 8.25 Displacement of [3H]spiperone from human Dopamine D3 receptor expressed in CHO c... 28248104
Unchecked Ki = 7.5 nM 8.12 Displacement of [3H]prazosin from adrenergic alpha 1 receptor in porcine cerebra... 28248104
D(2) dopamine receptor Ki = 7.8 nM 8.11 Displacement of [3H]spiperone from human Dopamine D2S receptor expressed in CHO ... 28248104
D(2) dopamine receptor Ki = 8.1 nM 8.09 Displacement of [3H]spiperone from human Dopamine D2L receptor expressed in CHO ... 28248104
D(4) dopamine receptor Ki = 14.0 nM 7.85 Displacement of [3H]spiperone from human Dopamine D4 receptor expressed in CHO c... 28248104
Unchecked Ki = 23.0 nM 7.64 Displacement of [3H]WAY100635 from 5-HT1A receptor in porcine cerebral cortex af... 28248104
D(3) dopamine receptor EC50 = 45.0 nM 7.35 Agonist activity at human Dopamine D3 receptor expressed in HEK293T cell membran... 28248104
D(2) dopamine receptor EC50 = 240.0 nM 6.62 Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membra... 28248104
D(1A) dopamine receptor Ki = 240.0 nM 6.62 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