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Compound Detail

CHEMBL398175

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Cc1cccc(-c2ccc(C(=O)NC/C=C/CN3CCN(c4cccc(Cl)c4Cl)CC3)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL398175
Phase Preclinical
Structure Type MOL
InChI Key IEANVAFYLZJSPC-NSCUHMNNSA-N
5
Targets
12
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

495.4
MW (Da)
5.47
ALogP
4
HBA
1
HBD
48.5
PSA (Ų)
0.44
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H28Cl2N4O
MW 495.45
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.39

Activity Summary

Ki 7 meas. best 8.85
IC50 5 meas. best 8.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 8.85 8.85 1.4 3
D(3) dopamine receptor
CHEMBL234
 IC50 8.17 8.17 6.7 3
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.03 7.03 92.7 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 7.02 7.02 96.4 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.98 6.98 105.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.51 6.51 309.0 1
D(2) dopamine receptor
CHEMBL217
 IC50 5.89 5.89 1300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 1.4 nM 8.85 Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 c... 17672446
D(3) dopamine receptor Ki = 1.4 nM 8.85 Binding Assay: Methods for performing in vitro dopamine receptor binding studies... -
D(3) dopamine receptor Ki = 1.4 nM 8.85 Binding Assay: Methods for performing in vitro dopamine receptor binding studies... -
D(3) dopamine receptor IC50 = 6.7 nM 8.17 Antagonist activity at human dopamine D3 receptor expressed in HEK293 cells by m... 17672446
D(3) dopamine receptor IC50 = 6.7 nM 8.17 Binding Assay: Methods for performing in vitro dopamine receptor binding studies... -
D(3) dopamine receptor IC50 = 6.7 nM 8.17 Binding Assay: Methods for performing in vitro dopamine receptor binding studies... -
5-hydroxytryptamine receptor 2A Ki = 92.7 nM 7.03 Binding affinity to human 5HT2A receptor 17672446
5-hydroxytryptamine receptor 2C Ki = 96.4 nM 7.02 Binding affinity to human 5HT2C receptor 17672446
D(2) dopamine receptor Ki = 105.0 nM 6.98 Displacement of [125I]IABN from human dopamine D2 receptor expressed in HEK293 c... 17672446
5-hydroxytryptamine receptor 1A Ki = 309.0 nM 6.51 Binding affinity to human 5HT1A receptor 17672446
D(2) dopamine receptor IC50 = 1300.0 nM 5.89 Antagonist activity at human dopamine D2 receptor expressed in HEK293 cells by m... 17672446
D(2) dopamine receptor IC50 = 1300.0 nM 5.89 Functional Assay: To measure D2 and D3 stimulation of mitogenesis (agonist assay... -

Literature References

PubMed DOI Target Context # Activities
17672446 10.1021/jm0704200 Unchecked 3
17672446 10.1021/jm0704200 D(2) dopamine receptor 2
17672446 10.1021/jm0704200 D(3) dopamine receptor 2
17672446 10.1021/jm0704200 D(4) dopamine receptor 1
17672446 10.1021/jm0704200 Dopamine receptors; D2 & D3 1
17672446 10.1021/jm0704200 5-hydroxytryptamine receptor 1A 1
17672446 10.1021/jm0704200 5-hydroxytryptamine receptor 2A 1
17672446 10.1021/jm0704200 5-hydroxytryptamine receptor 2C 1

Data from ChEMBL 36 via Core Engine