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Compound Detail

CHEMBL5193214

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Cc1c(Cl)cccc1NC(=O)CN1CCC(OCc2cccc(C(F)(F)F)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5193214
Phase Preclinical
Structure Type MOL
InChI Key AQUFNTHIVYHWCM-UHFFFAOYSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

440.9
MW (Da)
5.29
ALogP
3
HBA
1
HBD
41.6
PSA (Ų)
0.66
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24ClF3N2O2
MW 440.89
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.90

Activity Summary

Ki 6 meas. best 6.45
IC50 1 meas. best 5.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 6.45 6.45 354.8 2
D(4) dopamine receptor
CHEMBL219
 IC50 5.94 5.94 1148.2 1
D(4) dopamine receptor
CHEMBL219
 Ki 5.94 5.94 1148.2 3
D(3) dopamine receptor
CHEMBL234
 Ki 5.67 5.67 2119.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 358.0 nM 6.45 Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane 36283180
Sigma non-opioid intracellular receptor 1 Ki = 354.81 nM 6.45 Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane 36283180
D(4) dopamine receptor IC50 = 1148.15 nM 5.94 Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293... 35151866
D(4) dopamine receptor Ki = 1156.1 nM 5.94 Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293... 35151866
D(4) dopamine receptor Ki = 1156.0 nM 5.94 Displacement of [3H]N-methylspiperone from D4 receptor in HEK293 cell membrane 36283180
D(4) dopamine receptor Ki = 1148.15 nM 5.94 Displacement of [3H]N-methylspiperone from D4 receptor in HEK293 cell membrane 36283180
D(3) dopamine receptor Ki = 2119.3 nM 5.67 Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293... 35151866

Literature References

PubMed DOI Target Context # Activities
35151866 10.1016/j.bmcl.2022.128615 D(4) dopamine receptor 2
35151866 10.1016/j.bmcl.2022.128615 D(3) dopamine receptor 2
36283180 10.1016/j.ejmech.2022.114840 Sigma non-opioid intracellular receptor 1 2
36283180 10.1016/j.ejmech.2022.114840 D(4) dopamine receptor 2
35151866 10.1016/j.bmcl.2022.128615 D(1A) dopamine receptor 1
35151866 10.1016/j.bmcl.2022.128615 D(2) dopamine receptor 1
35151866 10.1016/j.bmcl.2022.128615 D(1B) dopamine receptor 1

Data from ChEMBL 36 via Core Engine