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Compound Detail

CHEMBL553817

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CC1(C)C2CCC1(C)C(/N=C(\N)Nc1ccccc1I)C2.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL553817
Phase Preclinical
Structure Type MOL
InChI Key RLGYPJHXNYLXFS-UHFFFAOYSA-N
Parent Compound CHEMBL1195081
Active Moiety CHEMBL1195081
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

397.3
MW (Da)
4.23
ALogP
1
HBA
2
HBD
50.4
PSA (Ų)
0.45
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H25ClIN3
MW 433.76
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 0.27

Activity Summary

IC50 1 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL287
 IC50 7.75 7.75 18.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 IC50 = 18.0 nM 7.75 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