Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL129159

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O[C@H](CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL129159
Phase Preclinical
Structure Type MOL
InChI Key WNZBBTJFOIOEMP-HXUWFJFHSA-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 8.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 8.74 8.74 1.8 1
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 8.7 8.7 2.0 2
Sigma 2 receptor
CHEMBL613288
 Ki 7.51 7.51 31.0 1
Unchecked
CHEMBL612545
 Ki 7.5 7.5 32.0 2
D(2) dopamine receptor
CHEMBL339
 Ki 6.59 6.59 256.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.55 6.55 279.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 5.89 5.89 1296.0 1
D(3) dopamine receptor
CHEMBL3138
 Ki 5.89 5.89 1278.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 1.8 nM 8.74 Tested for [3H](+)-pentazocine binding to sigma-1 receptor in guinea pig brain m... 7902870
Sigma non-opioid intracellular receptor 1 Ki = 2.0 nM 8.7 Displacement of [3H]-(+)-pentazocine from sigma 1 receptor guinea pig brain memb... 25461306
Sigma non-opioid intracellular receptor 1 Ki = 2.0 nM 8.7 Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain me... 34477381
Sigma 2 receptor Ki = 31.0 nM 7.51 Tested for [3H]DTG binding to sigma-2 receptor in NG108-15 membrane 7902870
Unchecked Ki = 32.0 nM 7.5 Displacement of [3H]-DTG from sigma 2 receptor guinea pig brain membranes incuba... 25461306
Unchecked Ki = 32.0 nM 7.5 Displacement of [3H](+)-pentazocine from sigma 2 receptor in guinea pig brain me... 34477381
D(2) dopamine receptor Ki = 256.0 nM 6.59 Displacement of [3H]-spiperone from dopamine D2 receptor in rat striatum by scin... 25461306
D(2) dopamine receptor Ki = 279.0 nM 6.55 Displacement of [3H]spiperone from CHO-K1 cell membranes expressing human dopami... 7902870
D(3) dopamine receptor Ki = 1296.0 nM 5.89 Displacement of [3H]-spiperone from CHO-K1 cell membranes expressing human dopam... 7902870
D(3) dopamine receptor Ki = 1278.0 nM 5.89 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 D(2) dopamine 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
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