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Compound Detail

CHEMBL545007

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Cl.N=C(NC1C[C@H]1c1ccccc1)NC12CC3CC(CC(C3)C1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL545007
Phase Preclinical
Structure Type MOL
InChI Key SXOBRBQOXJGSMF-HYWVPFLNSA-N
Parent Compound CHEMBL1193578
Active Moiety CHEMBL1193578
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

309.5
MW (Da)
3.63
ALogP
1
HBA
3
HBD
47.9
PSA (Ų)
0.59
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H28ClN3
MW 345.92
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -0.38

Activity Summary

IC50 1 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL287
 IC50 6.92 6.92 120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 IC50 = 120.0 nM 6.92 In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in... 1975275

Literature References

PubMed DOI Target Context # Activities
1975275 10.1021/jm00171a016 Sigma non-opioid intracellular receptor 1 1
1975275 10.1021/jm00171a016 Glutamate [NMDA] receptor 1

Data from ChEMBL 36 via Core Engine