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Compound Detail

CHEMBL210578

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O=C(CCCN1C2CCC1CC(O)(c1ccc(Cl)cc1)C2)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL210578
Phase Preclinical
Structure Type MOL
InChI Key CXQUOFVDYCOSEZ-UHFFFAOYSA-N
15
Targets
36
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

401.9
MW (Da)
4.96
ALogP
3
HBA
1
HBD
40.5
PSA (Ų)
0.70
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25ClFNO2
MW 401.91
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.71

Activity Summary

Ki 36 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 9.52 9.52 0.3 1
D(2) dopamine receptor
CHEMBL217
 Ki 9.51 9.155 0.3 6
D(3) dopamine receptor
CHEMBL234
 Ki 9.15 8.72 0.7 6
D(4) dopamine receptor
CHEMBL219
 Ki 8.28 8.138 5.3 5
D(4) dopamine receptor
CHEMBL3361
 Ki 7.92 7.92 12.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.56 7.56 27.7 3
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.51 7.51 30.9 3
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 7.41 7.41 39.3 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 7.37 7.37 42.7 1
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 6.84 6.84 142.8 1
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 6.29 6.29 515.5 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.06 6.06 872.1 2
5-hydroxytryptamine receptor 2C
CHEMBL324
 Ki 6.06 6.06 872.0 1
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 5.55 5.55 2835.0 1
Histamine H1 receptor
CHEMBL231
 Ki 5.06 5.06 8780.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.3 nM 9.52 Ratio of Ki for human dopamine D2 receptor to Ki for human dopamine D4 receptor 19155177
D(2) dopamine receptor Ki = 0.31 nM 9.51 In vitro ability to inhibit the binding of [3H]spiperone to cloned human Dopamin... 14552778
D(2) dopamine receptor Ki = 0.31 nM 9.51 Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by liquid ... 25070422
D(2) dopamine receptor Ki = 0.309 nM 9.51 Cataleptogenic effect against cloned human Dopamine receptor D2 in male Sprague-... 14552778
D(3) dopamine receptor Ki = 0.71 nM 9.15 In vitro ability to inhibit the binding of [3H]7-OH-DPAT to cloned human Dopamin... 14552778
D(3) dopamine receptor Ki = 0.7079 nM 9.15 Cataleptogenic effect against cloned human Dopamine receptor D3 in male Sprague-... 14552778
D(3) dopamine receptor Ki = 0.71 nM 9.15 Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by liquid ... 25070422
D(2) dopamine receptor Ki = 1.6 nM 8.8 Binding affinity to human cloned dopamine D2 receptor by radioligand binding ass... 16621538
D(2) dopamine receptor Ki = 1.6 nM 8.8 Binding affinity to human cloned dopamine D2 receptor 18595716
D(2) dopamine receptor Ki = 1.6 nM 8.8 Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by liquid ... 19155177
D(3) dopamine receptor Ki = 5.1 nM 8.29 Binding affinity to human cloned dopamine D3 receptor by radioligand binding ass... 16621538
D(3) dopamine receptor Ki = 5.1 nM 8.29 Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by liquid ... 19155177
D(3) dopamine receptor Ki = 5.1 nM 8.29 Binding affinity to dopamine D3 receptor (unknown origin) 27364609
D(4) dopamine receptor Ki = 5.3 nM 8.28 Binding affinity to human cloned dopamine D4.4 receptor by radioligand binding a... 16621538
D(4) dopamine receptor Ki = 5.3 nM 8.28 Binding affinity to human cloned dopamine D4 receptor 18595716
D(4) dopamine receptor Ki = 5.3 nM 8.28 Displacement of [125I]DOI from human dopamine D4 receptor by liquid scintillatio... 19155177
D(4) dopamine receptor Ki = 11.75 nM 7.93 Cataleptogenic effect against cloned human dopamine receptor D4 in male Sprague-... 14552778
D(4) dopamine receptor Ki = 12.0 nM 7.92 Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by liquid sc... 25070422
D(4) dopamine receptor Ki = 12.0 nM 7.92 In vitro ability to inhibit the binding of [3H]spiperone to cloned human dopamin... 14552778
5-hydroxytryptamine receptor 1A Ki = 27.7 nM 7.56 Binding affinity to human cloned 5HT1A receptor by radioligand binding assay 16621538

Literature References

PubMed DOI Target Context # Activities
14552778 10.1016/j.bmcl.2003.07.015 D(3) dopamine receptor 2
14552778 10.1016/j.bmcl.2003.07.015 D(4) dopamine receptor 2
14552778 10.1016/j.bmcl.2003.07.015 D(2) dopamine receptor 2
27364609 10.1016/j.bmc.2016.06.011 D(3) dopamine receptor 1
18595716 10.1016/j.bmc.2008.06.030 D(4) dopamine receptor 1
18595716 10.1016/j.bmc.2008.06.030 D(2) dopamine receptor 1
18595716 10.1016/j.bmc.2008.06.030 Unchecked 1
18595716 10.1016/j.bmc.2008.06.030 Histamine H1 receptor 1
18595716 10.1016/j.bmc.2008.06.030 5-hydroxytryptamine receptor 2C 1
16621538 10.1016/j.bmcl.2006.03.057 Histamine H1 receptor 1
16621538 10.1016/j.bmcl.2006.03.057 Alpha-2C adrenergic receptor 1
16621538 10.1016/j.bmcl.2006.03.057 Alpha-2B adrenergic receptor 1
16621538 10.1016/j.bmcl.2006.03.057 Alpha-2A adrenergic receptor 1
16621538 10.1016/j.bmcl.2006.03.057 Alpha-1B adrenergic receptor 1
16621538 10.1016/j.bmcl.2006.03.057 Alpha-1A adrenergic receptor 1
16621538 10.1016/j.bmcl.2006.03.057 5-hydroxytryptamine receptor 2C 1
16621538 10.1016/j.bmcl.2006.03.057 5-hydroxytryptamine receptor 2A 1
16621538 10.1016/j.bmcl.2006.03.057 5-hydroxytryptamine receptor 1A 1
16621538 10.1016/j.bmcl.2006.03.057 D(4) dopamine receptor 1
16621538 10.1016/j.bmcl.2006.03.057 D(3) dopamine receptor 1

Data from ChEMBL 36 via Core Engine