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Compound Detail

CHEMBL5189986

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Cc1ccc(CN2CCC[C@H](OCc3ccc(F)c(C)c3)C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5189986
Phase Preclinical
Structure Type MOL
InChI Key LFIUGGMRSVGNHY-FQEVSTJZSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

327.4
MW (Da)
4.62
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.79
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26FNO
MW 327.44
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.44

Activity Summary

Ki 6 meas. best 8.19
IC50 1 meas. best 6.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 8.19 8.19 6.5 2
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 7.12 7.12 76.0 1
D(4) dopamine receptor
CHEMBL219
 IC50 6.78 6.78 166.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 6.78 6.78 165.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 6.5 nM 8.19 Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane 36283180
Sigma non-opioid intracellular receptor 1 Ki = 6.457 nM 8.19 Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane 36283180
Sigma intracellular receptor 2 Ki = 76.0 nM 7.12 Displacement of [3H]DTG from sigma-2 receptor in HEK293 cell membrane assessed a... 36283180
D(4) dopamine receptor IC50 = 165.96 nM 6.78 Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293... 35151866
D(4) dopamine receptor Ki = 165.4 nM 6.78 Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293... 35151866
D(4) dopamine receptor Ki = 165.0 nM 6.78 Displacement of [3H]N-methylspiperone from D4 receptor in HEK293 cell membrane 36283180
D(4) dopamine receptor Ki = 165.96 nM 6.78 Displacement of [3H]N-methylspiperone from D4 receptor in HEK293 cell membrane 36283180

Literature References

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

Data from ChEMBL 36 via Core Engine