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Compound Detail

CHEMBL1627307

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O=C(NCC[C@H](O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1627307
Phase Preclinical
Structure Type MOL
InChI Key NABHHUMHJIHHIX-KRWDZBQOSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

461.4
MW (Da)
3.78
ALogP
4
HBA
3
HBD
71.6
PSA (Ų)
0.50
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 C23H26Cl2N4O2
MW 461.39
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.19

Activity Summary

Ki 9 meas. best 8.41
IC50 1 meas. best 8.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 8.41 7.99 3.9 3
D(3) dopamine receptor
CHEMBL234
 IC50 8.18 8.18 6.6 1
Unchecked
CHEMBL612545
 Ki 7.2 6.5867 63.7 3
D(2) dopamine receptor
CHEMBL217
 Ki 6.15 6.125 715.0 2
D(4) dopamine receptor
CHEMBL219
 Ki 5.72 5.72 1900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 3.9 nM 8.41 Displacement of [3H]N-methylspiperone from human dopamine D3 receptor expressed ... 24944737
D(3) dopamine receptor IC50 = 6.6 nM 8.18 Antagonist activity at human D3 receptor expressed in HEK293 cells assessed as i... 19331412
D(3) dopamine receptor Ki = 16.6 nM 7.78 Displacement of [125]IABN from human D3 receptor expressed in HEK293 cells 19331412
D(3) dopamine receptor Ki = 16.6 nM 7.78 Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed... 27983845
Unchecked Ki = 63.7 nM 7.2 Displacement of [125]IABN from human D3 receptor with D2 like receptor E2 loop e... 19331412
Unchecked Ki = 389.0 nM 6.41 Displacement of [125]IABN from human D2 like receptor with D3 receptor E2 loop e... 19331412
Unchecked Ki = 715.0 nM 6.15 Displacement of [125]IABN from human cloned D2 like receptor expressed in HEK293... 19331412
D(2) dopamine receptor Ki = 715.0 nM 6.15 Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed... 27983845
D(2) dopamine receptor Ki = 790.0 nM 6.1 Displacement of [3H]N-methylspiperone from human dopamine D2 receptor expressed ... 24944737
D(4) dopamine receptor Ki = 1900.0 nM 5.72 Displacement of [3H]N-methylspiperone from human dopamine D4 receptor expressed ... 24944737

Literature References

PubMed DOI Target Context # Activities
19331412 10.1021/jm900095y Unchecked 8
19331412 10.1021/jm900095y D(3) dopamine receptor 3
27983845 10.1021/acs.jmedchem.6b01148 D(3) dopamine receptor 3
19331412 10.1021/jm900095y D(4) dopamine receptor 1
19331412 10.1021/jm900095y D(1A) dopamine receptor 1
24944737 10.1021/ml500006v D(3) dopamine receptor 1
24944737 10.1021/ml500006v D(2) dopamine receptor 1
24944737 10.1021/ml500006v Unchecked 1
24944737 10.1021/ml500006v D(4) dopamine receptor 1
27983845 10.1021/acs.jmedchem.6b01148 D(2) dopamine receptor 1
27983845 10.1021/acs.jmedchem.6b01148 Unchecked 1

Data from ChEMBL 36 via Core Engine