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Compound Detail

CHEMBL1940402

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OC1(c2ccc(Cl)cc2)CCN(CCCCc2ccc(F)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1940402
Phase Preclinical
Structure Type MOL
InChI Key ZTBBOIYRZHAFIN-UHFFFAOYSA-N
12
Targets
19
Activities
2
Assay Types
2
PK Parameters
18
Publications
0
Known Names

Molecular Properties

361.9
MW (Da)
4.79
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.75
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 C21H25ClFNO
MW 361.89
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.83

Activity Summary

Ki 18 meas. best 8.82
Kd 1 meas. best 8.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL3361
 Ki 8.82 8.82 1.5 2
D(2) dopamine receptor
CHEMBL217
 Ki 8.27 7.8367 5.4 3
D(2) dopamine receptor
CHEMBL217
 Kd 8.17 8.17 6.8 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 6.89 6.89 130.0 1
Histamine H1 receptor
CHEMBL231
 Ki 6.89 6.89 128.5 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.52 6.52 302.0 2
D(1B) dopamine receptor
CHEMBL1850
 Ki 6.38 6.38 414.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.18 6.18 658.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 6.18 6.175 666.0 2
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 6.14 6.14 723.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 5.98 5.98 1042.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 5.91 5.91 1225.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 5.73 5.73 1867.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ka 1.57 10'8/M/min Homo sapiens
T1/2 0.0105 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 1.5 nM 8.82 Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by liquid sc... 22245230
D(4) dopamine receptor Ki = 1.5 nM 8.82 Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by liquid sc... 25070422
D(2) dopamine receptor Ki = 5.37 nM 8.27 Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell mem... 31580666
D(2) dopamine receptor Kd = 6.761 nM 8.17 Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell mem... 31580666
D(2) dopamine receptor Ki = 24.0 nM 7.62 Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by liquid ... 22245230
D(2) dopamine receptor Ki = 24.0 nM 7.62 Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by liquid ... 25070422
D(1A) dopamine receptor Ki = 130.0 nM 6.89 Displacement of [3H]SCH23390 from human dopamine D1 receptor by liquid scintilla... 25070422
Histamine H1 receptor Ki = 128.5 nM 6.89 Displacement of [3H]Pyrilamine from human histamine H1 receptor by liquid scinti... 25070422
5-hydroxytryptamine receptor 2A Ki = 302.0 nM 6.52 Displacement of [3H]Ketanserin from human 5-HT2A receptor by liquid scintillatio... 25070422
5-hydroxytryptamine receptor 2A Ki = 302.0 nM 6.52 Displacement of [3H]DOI from human 5HT2A receptor after 1 hr by liquid scintilla... 22245230
D(1B) dopamine receptor Ki = 414.0 nM 6.38 Displacement of [3H]SCH23390 from human dopamine D5 receptor by liquid scintilla... 25070422
D(3) dopamine receptor Ki = 666.0 nM 6.18 Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by liquid ... 22245230
5-hydroxytryptamine receptor 1A Ki = 658.0 nM 6.18 Displacement of [3H]8-OH-DPAT from human 5HT1A receptor by liquid scintillation ... 22245230
5-hydroxytryptamine receptor 1A Ki = 658.0 nM 6.18 Displacement of [3H] 8-OH-DPAT from human 5-HT1A receptor by liquid scintillatio... 25070422
D(3) dopamine receptor Ki = 668.0 nM 6.17 Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by liquid ... 25070422
5-hydroxytryptamine receptor 2B Ki = 723.0 nM 6.14 Displacement of [3H]LSD from human 5-HT2B receptor by liquid scintillation count... 25070422
5-hydroxytryptamine receptor 7 Ki = 1042.0 nM 5.98 Displacement of [3H]LSD from human 5-HT7 receptor by liquid scintillation counti... 25070422
Sodium-dependent noradrenaline transporter Ki = 1225.0 nM 5.91 Displacement of [3H]Nisoxetine from human Norepinephrine transporter by liquid s... 25070422
Sodium-dependent serotonin transporter Ki = 1867.0 nM 5.73 Displacement of [3H]Citalopram from human Serotonin transporter by liquid scinti... 25070422

Literature References

PubMed DOI Target Context # Activities
31580666 10.1021/acs.jmedchem.9b00864 D(2) dopamine receptor 7
25070422 10.1016/j.bmcl.2014.07.018 D(2) dopamine receptor 1
25070422 10.1016/j.bmcl.2014.07.018 Sodium-dependent serotonin transporter 1
25070422 10.1016/j.bmcl.2014.07.018 Sodium-dependent noradrenaline transporter 1
25070422 10.1016/j.bmcl.2014.07.018 Histamine H1 receptor 1
25070422 10.1016/j.bmcl.2014.07.018 5-hydroxytryptamine receptor 2B 1
25070422 10.1016/j.bmcl.2014.07.018 D(1B) dopamine receptor 1
25070422 10.1016/j.bmcl.2014.07.018 D(4) dopamine receptor 1
25070422 10.1016/j.bmcl.2014.07.018 D(3) dopamine receptor 1
22245230 10.1016/j.bmc.2011.12.019 D(2) dopamine receptor 1
25070422 10.1016/j.bmcl.2014.07.018 D(1A) dopamine receptor 1
25070422 10.1016/j.bmcl.2014.07.018 5-hydroxytryptamine receptor 7 1
25070422 10.1016/j.bmcl.2014.07.018 5-hydroxytryptamine receptor 2A 1
25070422 10.1016/j.bmcl.2014.07.018 5-hydroxytryptamine receptor 1A 1
22245230 10.1016/j.bmc.2011.12.019 5-hydroxytryptamine receptor 2A 1
22245230 10.1016/j.bmc.2011.12.019 5-hydroxytryptamine receptor 1A 1
22245230 10.1016/j.bmc.2011.12.019 D(4) dopamine receptor 1
22245230 10.1016/j.bmc.2011.12.019 D(3) dopamine receptor 1

Data from ChEMBL 36 via Core Engine