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Compound Detail

CHEMBL1627306

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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 CHEMBL1627306
Phase Preclinical
Structure Type MOL
InChI Key NABHHUMHJIHHIX-QGZVFWFLSA-N
5
Targets
15
Activities
2
Assay Types
0
PK Parameters
20
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 13 meas. best 9.28
IC50 2 meas. best 7.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 9.28 9.0 0.5 5
Unchecked
CHEMBL612545
 Ki 8.08 7.04 8.3 3
D(3) dopamine receptor
CHEMBL234
 IC50 7.74 7.74 18.2 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.53 6.47 295.0 3
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 6.42 6.42 380.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 5.46 5.43 3430.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 0.53 nM 9.28 Displacement of [3H]N-methylspiperone from human dopamine D3 receptor expressed ... 24944737
D(3) dopamine receptor Ki = 0.53 nM 9.28 Binding affinity to dopamine D3 receptor (unknown origin) 26203768
D(3) dopamine receptor Ki = 1.12 nM 8.95 Displacement of [125]IABN from human D3 receptor expressed in HEK293 cells 19331412
D(3) dopamine receptor Ki = 1.12 nM 8.95 Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed... 27983845
D(3) dopamine receptor Ki = 2.9 nM 8.54 Binding affinity to dopamine D3 receptor 21273071
Unchecked Ki = 8.3 nM 8.08 Displacement of [125]IABN from human D3 receptor with D2 like receptor E2 loop e... 19331412
D(3) dopamine receptor IC50 = 18.2 nM 7.74 Antagonist activity at human D3 receptor expressed in HEK293 cells assessed as i... 19331412
Unchecked Ki = 211.0 nM 6.68 Displacement of [125]IABN from human D2 like receptor with D3 receptor E2 loop e... 19331412
D(2) dopamine receptor Ki = 295.0 nM 6.53 Binding affinity to dopamine D2 receptor (unknown origin) 26203768
D(2) dopamine receptor Ki = 300.0 nM 6.52 Displacement of [3H]N-methylspiperone from human dopamine D2 receptor expressed ... 24944737
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 380.0 nM 6.42 Inhibition of human ERG by PatchXpress assay 25826710
Unchecked Ki = 433.0 nM 6.36 Displacement of [125]IABN from human cloned D2 like receptor expressed in HEK293... 19331412
D(2) dopamine receptor Ki = 433.0 nM 6.36 Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed... 27983845
D(4) dopamine receptor Ki = 3430.0 nM 5.46 Displacement of [125]IABN from human D4 receptor expressed in HEK293 cells 19331412
D(4) dopamine receptor Ki = 4000.0 nM 5.4 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
27983845 10.1021/acs.jmedchem.6b01148 D(3) dopamine receptor 3
19331412 10.1021/jm900095y D(3) dopamine receptor 2
22871578 10.1016/j.bmcl.2012.07.003 Unchecked 2
27983845 10.1021/acs.jmedchem.6b01148 Unchecked 1
27983845 10.1021/acs.jmedchem.6b01148 D(2) dopamine receptor 1
26203768 10.1021/acs.jmedchem.5b00776 Unchecked 1
26203768 10.1021/acs.jmedchem.5b00776 D(2) dopamine receptor 1
26203768 10.1021/acs.jmedchem.5b00776 D(3) dopamine receptor 1
25826710 10.1021/jm501512b Voltage-gated inwardly rectifying potassium channel KCNH2 1
24944737 10.1021/ml500006v D(4) dopamine receptor 1
24944737 10.1021/ml500006v Unchecked 1
24944737 10.1021/ml500006v D(2) dopamine receptor 1
24944737 10.1021/ml500006v D(3) dopamine receptor 1
22632094 10.1021/jm300482h D(2) dopamine receptor 1
22632094 10.1021/jm300482h D(3) dopamine receptor 1
21273071 10.1016/j.bmcl.2010.12.083 D(3) dopamine receptor 1
21273071 10.1016/j.bmcl.2010.12.083 Unchecked 1
19331412 10.1021/jm900095y D(1A) dopamine receptor 1
19331412 10.1021/jm900095y D(4) dopamine receptor 1

Data from ChEMBL 36 via Core Engine