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Compound Detail

CHEMBL5274285

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Fc1ccc(CN2CCCC23CCN(Cc2cc4ccc(Cl)cc4[nH]2)C3)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5274285
Phase Preclinical
Structure Type MOL
InChI Key RHKLNFPODGBPGC-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

415.9
MW (Da)
5.34
ALogP
2
HBA
1
HBD
22.3
PSA (Ų)
0.62
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24ClF2N3
MW 415.92
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.33

Activity Summary

Ki 7 meas. best 8.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 8.27 8.265 5.4 2
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 7.64 7.64 23.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 6.93 6.93 118.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 6.57 6.57 268.0 2
D(1A) dopamine receptor
CHEMBL2056
 Ki 5.62 5.62 2373.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 5.37 nM 8.27 Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane 36283180
Sigma non-opioid intracellular receptor 1 Ki = 5.5 nM 8.26 Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane 36283180
Sigma intracellular receptor 2 Ki = 23.0 nM 7.64 Displacement of [3H]DTG from sigma-2 receptor in HEK293 cell membrane assessed a... 36283180
D(3) dopamine receptor Ki = 118.0 nM 6.93 Displacement of [3H]N-methylspiperone from D3 receptor in HEK293 cell membrane a... 36283180
D(4) dopamine receptor Ki = 268.0 nM 6.57 Displacement of [3H]N-methylspiperone from D4 receptor in HEK293 cell membrane 36283180
D(4) dopamine receptor Ki = 269.15 nM 6.57 Displacement of [3H]N-methylspiperone from D4 receptor in HEK293 cell membrane 36283180
D(1A) dopamine receptor Ki = 2373.0 nM 5.62 Displacement of [3H]SCH23390 from D1 receptor in HEK293 cell membrane assessed a... 36283180

Literature References

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

Data from ChEMBL 36 via Core Engine