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Compound Detail

CHEMBL129237

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O[C@@H](CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL129237
Phase Preclinical
Structure Type MOL
InChI Key WNZBBTJFOIOEMP-FQEVSTJZSA-N
8
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

377.9
MW (Da)
4.28
ALogP
3
HBA
2
HBD
43.7
PSA (Ų)
0.79
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 C21H25ClFNO2
MW 377.89
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.66

Activity Summary

Ki 10 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 8.66 8.66 2.2 1
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 8.52 8.52 3.0 2
Sigma 2 receptor
CHEMBL613288
 Ki 8.09 8.09 8.2 1
Unchecked
CHEMBL612545
 Ki 8.01 8.01 9.8 2
D(2) dopamine receptor
CHEMBL339
 Ki 7.15 7.15 71.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.14 7.14 73.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 6.48 6.48 330.0 1
D(3) dopamine receptor
CHEMBL3138
 Ki 6.45 6.45 353.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 2.2 nM 8.66 Tested for [3H](+)-pentazocine binding to sigma-1 receptor in guinea pig brain m... 7902870
Sigma non-opioid intracellular receptor 1 Ki = 3.0 nM 8.52 Displacement of [3H]-(+)-pentazocine from sigma 1 receptor guinea pig brain memb... 25461306
Sigma non-opioid intracellular receptor 1 Ki = 3.0 nM 8.52 Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain me... 34477381
Sigma 2 receptor Ki = 8.2 nM 8.09 Tested for [3H]DTG binding to sigma-2 receptor in NG108-15 membrane 7902870
Unchecked Ki = 9.8 nM 8.01 Displacement of [3H]-DTG from sigma 2 receptor guinea pig brain membranes incuba... 25461306
Unchecked Ki = 9.8 nM 8.01 Displacement of [3H](+)-pentazocine from sigma 2 receptor in guinea pig brain me... 34477381
D(2) dopamine receptor Ki = 71.0 nM 7.15 Displacement of [3H]-spiperone from dopamine D2 receptor in rat striatum by scin... 25461306
D(2) dopamine receptor Ki = 73.0 nM 7.14 Displacement of [3H]spiperone from CHO-K1 cell membranes expressing human dopami... 7902870
D(3) dopamine receptor Ki = 330.0 nM 6.48 Displacement of [3H]-spiperone from CHO-K1 cell membranes expressing human dopam... 7902870
D(3) dopamine receptor Ki = 353.0 nM 6.45 Displacement of [3H]-7-OH-DPAT from dopamine D3 receptor in rat olfactory tuberc... 25461306

Literature References

PubMed DOI Target Context # Activities
7902870 10.1021/jm00076a022 Rattus norvegicus 18
7902870 10.1021/jm00076a022 D(2) dopamine receptor 1
7902870 10.1021/jm00076a022 D(3) dopamine receptor 1
7902870 10.1021/jm00076a022 Sigma non-opioid intracellular receptor 1 1
7902870 10.1021/jm00076a022 Sigma 2 receptor 1
25461306 10.1016/j.ejmech.2014.11.012 Unchecked 1
25461306 10.1016/j.ejmech.2014.11.012 Sigma non-opioid intracellular receptor 1 1
25461306 10.1016/j.ejmech.2014.11.012 D(3) dopamine receptor 1
25461306 10.1016/j.ejmech.2014.11.012 D(2) dopamine receptor 1
34477381 10.1021/acs.jmedchem.1c00995 Sigma non-opioid intracellular receptor 1 1
34477381 10.1021/acs.jmedchem.1c00995 Unchecked 1

Data from ChEMBL 36 via Core Engine