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Compound Detail

CHEMBL1197357

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CC(C)=CCC/C(C)=C/CNCCNC1C2CC3CC(C2)CC1(O)C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1197357
Phase Preclinical
Structure Type MOL
InChI Key PHCHTNGLBGGCLS-REZTVBANSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

346.6
MW (Da)
3.80
ALogP
3
HBA
3
HBD
44.3
PSA (Ų)
0.44
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
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 1.25

Activity Summary

IC50 4 meas. best 6.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mycobacterium tuberculosis
CHEMBL360
 IC50 6.09 6.09 810.0 1
Mycolicibacterium smegmatis
CHEMBL613088
 IC50 5.3 5.06 5000.0 2
Cell membrane
CHEMBL2364031
 IC50 5.04 5.04 9100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mycobacterium tuberculosis IC50 = 810.0 nM 6.09 Antimycobacterial activity against Mycobacterium tuberculosis HN878 assessed as ... 37235809
Mycolicibacterium smegmatis IC50 = 5000.0 nM 5.3 Antimycobacterial activity against Mycobacterium smegmatis assessed as inhibitio... 37235809
Cell membrane IC50 = 9100.0 nM 5.04 Uncoupling activity in Escherichia coli inverted membrane vesicles assessed as c... 37235809
Mycolicibacterium smegmatis IC50 = 15000.0 nM 4.82 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