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Compound Detail

CHEMBL4577233

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Fc1ccc(SCCCN2CCCN(c3ccc(Cl)cn3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4577233
Phase Preclinical
Structure Type MOL
InChI Key BLMUCJBVVUARNX-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

379.9
MW (Da)
4.57
ALogP
4
HBA
0
HBD
19.4
PSA (Ų)
0.54
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H23ClFN3S
MW 379.93
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -2.72

Activity Summary

Ki 4 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 8.66 8.655 2.2 2
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 8.14 8.14 7.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma intracellular receptor 2 Ki = 2.2 nM 8.66 Displacement [3H]-DTG from sigma 2 receptor (unknown origin) expressed in HEK ce... 30737135
Sigma intracellular receptor 2 Ki = 2.239 nM 8.65 Displacement [3H]-DTG from sigma 2 receptor (unknown origin) expressed in HEK ce... 30737135
Sigma non-opioid intracellular receptor 1 Ki = 7.2 nM 8.14 Displacement [3H]-Pentazocine from sigma 1 receptor (unknown origin) expressed i... 30737135
Sigma non-opioid intracellular receptor 1 Ki = 7.244 nM 8.14 Displacement [3H]-Pentazocine from sigma 1 receptor (unknown origin) expressed i... 30737135

Literature References

PubMed DOI Target Context # Activities
30737135 10.1016/j.bmc.2019.01.035 Sigma non-opioid intracellular receptor 1 2
30737135 10.1016/j.bmc.2019.01.035 Sigma intracellular receptor 2 2
30737135 10.1016/j.bmc.2019.01.035 Unchecked 1

Data from ChEMBL 36 via Core Engine