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Compound Detail

CHEMBL4096353

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COc1ccccc1N1CCN(CCCC(=O)Nc2ccn3ncc(/C=N\O)c3c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4096353
Phase Preclinical
Structure Type MOL
InChI Key IBCJUIIXFRJMOE-UQQQWYQISA-N
6
Targets
10
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

436.5
MW (Da)
2.69
ALogP
8
HBA
2
HBD
94.7
PSA (Ų)
0.32
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H28N6O3
MW 436.52
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.74

Activity Summary

Ki 8 meas. best 9.28
EC50 2 meas. best 7.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 Ki 9.28 9.145 0.5 2
Unchecked
CHEMBL612545
 Ki 8.8 8.23 1.6 2
D(4) dopamine receptor
CHEMBL219
 Ki 8.09 8.09 8.1 1
D(3) dopamine receptor
CHEMBL234
 Ki 7.89 7.89 13.0 1
D(3) dopamine receptor
CHEMBL234
 EC50 7.42 7.42 38.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.92 6.92 120.0 1
D(2) dopamine receptor
CHEMBL217
 EC50 6.33 6.33 470.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 6.05 6.05 900.0 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 = 0.97 nM 9.01 Displacement of [3H]spiperone from human Dopamine D2L receptor expressed in CHO ... 28248104
Unchecked Ki = 1.6 nM 8.8 Displacement of [3H]prazosin from adrenergic alpha 1 receptor in porcine cerebra... 28248104
D(4) dopamine receptor Ki = 8.1 nM 8.09 Displacement of [3H]spiperone from human Dopamine D4 receptor expressed in CHO c... 28248104
D(3) dopamine receptor Ki = 13.0 nM 7.89 Displacement of [3H]spiperone from human Dopamine D3 receptor expressed in CHO c... 28248104
Unchecked Ki = 22.0 nM 7.66 Displacement of [3H]WAY100635 from 5-HT1A receptor in porcine cerebral cortex af... 28248104
D(3) dopamine receptor EC50 = 38.0 nM 7.42 Agonist activity at human Dopamine D3 receptor expressed in HEK293T cell membran... 28248104
5-hydroxytryptamine receptor 2A Ki = 120.0 nM 6.92 Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK293T c... 28248104
D(2) dopamine receptor EC50 = 470.0 nM 6.33 Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membra... 28248104
D(1A) dopamine receptor Ki = 900.0 nM 6.05 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