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Compound Detail

CHEMBL5424336

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CC(C)=CCC/C(C)=C/CNCCNC1C2CC3CC1CC(C2)C3O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5424336
Phase Preclinical
Structure Type MOL
InChI Key OUEROADWXFALAM-FRKPEAEDSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

346.6
MW (Da)
3.65
ALogP
3
HBA
3
HBD
44.3
PSA (Ų)
0.44
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H38N2O
MW 346.56
Aromatic Rings 0
Heavy Atoms 25
NP-Likeness 1.19

Activity Summary

IC50 3 meas. best 4.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cell membrane
CHEMBL2364031
 IC50 4.72 4.72 19000.0 1
Mycolicibacterium smegmatis
CHEMBL613088
 IC50 4.38 4.275 42000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cell membrane IC50 = 19000.0 nM 4.72 Uncoupling activity in Escherichia coli inverted membrane vesicles assessed as c... 37235809
Mycolicibacterium smegmatis IC50 = 42000.0 nM 4.38 Antimycobacterial activity against Mycobacterium smegmatis assessed as inhibitio... 37235809
Mycolicibacterium smegmatis IC50 = 67000.0 nM 4.17 Antimycobacterial activity against Mycobacterium smegmatis assessed as inhibitio... 37235809

Literature References

PubMed DOI Target Context # Activities
37235809 10.1021/acs.jmedchem.3c00398 Mycolicibacterium smegmatis 3
37235809 10.1021/acs.jmedchem.3c00398 Mycobacterium tuberculosis 1
37235809 10.1021/acs.jmedchem.3c00398 Cell membrane 1

Data from ChEMBL 36 via Core Engine