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Compound Detail

CHEMBL68740

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O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2cc(F)ccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL68740
Phase Preclinical
Structure Type MOL
InChI Key IMCPEGAWOYJDMH-UHFFFAOYSA-N
7
Targets
11
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

463.4
MW (Da)
4.95
ALogP
3
HBA
2
HBD
51.4
PSA (Ų)
0.49
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 C23H25Cl2FN4O
MW 463.38
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.77

Activity Summary

Ki 8 meas. best 9.55
IC50 3 meas. best 7.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 9.55 9.415 0.3 2
D(3) dopamine receptor
CHEMBL3138
 Ki 8.59 8.59 2.6 1
Unchecked
CHEMBL612545
 Ki 7.61 7.61 24.8 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.43 7.43 36.8 1
D(3) dopamine receptor
CHEMBL234
 IC50 7.28 7.28 52.0 2
D(2) dopamine receptor
CHEMBL339
 Ki 7.08 7.08 83.2 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.27 6.27 540.0 1
D(2) dopamine receptor
CHEMBL217
 IC50 6.25 6.25 564.4 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.0 6.0 990.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 0.28 nM 9.55 Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor (unknown ... 26203768
D(3) dopamine receptor Ki = 0.52 nM 9.28 Displacement of [125]IABN from human D3 receptor expressed in HEK293 cells 19331412
D(3) dopamine receptor Ki = 2.6 nM 8.59 Binding affinity towards rat Dopamine receptor D3 in Sf9 cells expressing in rec... 12798330
Unchecked Ki = 24.8 nM 7.61 Displacement of [125]IABN from human cloned D2 like receptor expressed in HEK293... 19331412
D(2) dopamine receptor Ki = 36.8 nM 7.43 Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor (unknown ... 26203768
D(3) dopamine receptor IC50 = 52.4 nM 7.28 Antagonistic activity of quinpirole stimulation of mitogenesis in human Dopamine... 12798330
D(3) dopamine receptor IC50 = 52.0 nM 7.28 Antagonist activity at human dopamine D3 receptor expressed in CHO cells assesse... 26203768
D(2) dopamine receptor Ki = 83.2 nM 7.08 Binding affinity towards rat Dopamine receptor D2 in Sf9 cells expressing in rec... 12798330
5-hydroxytryptamine receptor 1A Ki = 540.0 nM 6.27 Displacement of [3H]-8-OH-DPAT from 5HT1A receptor (unknown origin) 26203768
D(2) dopamine receptor IC50 = 564.4 nM 6.25 Antagonist activity at human dopamine D2 receptor expressed in CHO cells assesse... 26203768
5-hydroxytryptamine receptor 2C Ki = 990.0 nM 6.0 Displacement of [125I]DOI from 5HT2C receptor (unknown origin) 26203768

Literature References

PubMed DOI Target Context # Activities
26203768 10.1021/acs.jmedchem.5b00776 D(2) dopamine receptor 4
26203768 10.1021/acs.jmedchem.5b00776 D(3) dopamine receptor 4
12798330 10.1016/s0960-894x(03)00389-5 D(3) dopamine receptor 3
26203768 10.1021/acs.jmedchem.5b00776 5-hydroxytryptamine receptor 1A 3
19331412 10.1021/jm900095y Unchecked 2
12798330 10.1016/s0960-894x(03)00389-5 D(2) dopamine receptor 1
12798330 10.1016/s0960-894x(03)00389-5 Dopamine receptor D2 and D3 1
12798330 10.1016/s0960-894x(03)00389-5 No relevant target 1
19331412 10.1021/jm900095y D(4) dopamine receptor 1
19331412 10.1021/jm900095y D(3) dopamine receptor 1
26203768 10.1021/acs.jmedchem.5b00776 Unchecked 1
26203768 10.1021/acs.jmedchem.5b00776 5-hydroxytryptamine receptor 2A 1
26203768 10.1021/acs.jmedchem.5b00776 5-hydroxytryptamine receptor 2C 1

Data from ChEMBL 36 via Core Engine