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Compound Detail

CHEMBL110365

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COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3c(c2)Cc2ccccc2-3)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL110365
Phase Preclinical
Structure Type MOL
InChI Key ZZFIFEVVRSMBSF-UHFFFAOYSA-N
6
Targets
10
Activities
3
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

455.6
MW (Da)
4.60
ALogP
4
HBA
1
HBD
44.8
PSA (Ų)
0.39
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 C29H33N3O2
MW 455.60
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.13

Activity Summary

Ki 7 meas. best 9.52
IC50 2 meas. best 8.66
EC50 1 meas. best 7.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 9.52 9.4 0.3 2
D(3) dopamine receptor
CHEMBL234
 IC50 8.66 8.66 2.2 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.47 7.47 34.0 1
D(3) dopamine receptor
CHEMBL234
 EC50 7.31 7.31 49.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.26 7.26 55.4 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.81 6.81 156.0 1
D(2) dopamine receptor
CHEMBL217
 IC50 6.65 6.65 224.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.49 6.49 326.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 6.37 6.37 425.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 0.3 nM 9.52 Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 c... 17672446
D(3) dopamine receptor Ki = 0.52 nM 9.28 Displacement of [3H]spiroperidol from cloned human dopamine receptor D3 in CHO c... 16335915
D(3) dopamine receptor IC50 = 2.2 nM 8.66 Antagonist activity at human dopamine D3 receptor expressed in HEK293 cells by m... 17672446
5-hydroxytryptamine receptor 1A Ki = 34.0 nM 7.47 Binding affinity to human 5HT1A receptor 17672446
D(3) dopamine receptor EC50 = 48.98 nM 7.31 Intrinsic activity against dopamine receptor D3 by Eu-GTP binding assay 16335915
D(2) dopamine receptor Ki = 55.4 nM 7.26 Displacement of [125I]IABN from human dopamine D2 receptor expressed in HEK293 c... 17672446
5-hydroxytryptamine receptor 2A Ki = 156.0 nM 6.81 Binding affinity to human 5HT2A receptor 17672446
D(2) dopamine receptor IC50 = 224.0 nM 6.65 Antagonist activity at human dopamine D2 receptor expressed in HEK293 cells by m... 17672446
5-hydroxytryptamine receptor 2C Ki = 326.0 nM 6.49 Binding affinity to human 5HT2C receptor 17672446
D(4) dopamine receptor Ki = 425.0 nM 6.37 Displacement of [125I]IABN from human dopamine D4 receptor expressed in HEK293 c... 17672446

Literature References

PubMed DOI Target Context # Activities
16335915 10.1021/jm050729o D(3) dopamine receptor 3
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 Dopamine receptors; D3 & D4 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