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Compound Detail

CHEMBL5414003

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CC(C)=CCC/C(C)=C/CCNCCNC1C2CC3CC1CC(F)(C3)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5414003
Phase Preclinical
Structure Type MOL
InChI Key MZBJWTFXNMFIAG-QGMBQPNBSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

362.6
MW (Da)
5.17
ALogP
2
HBA
2
HBD
24.1
PSA (Ų)
0.41
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H39FN2
MW 362.58
Aromatic Rings 0
Heavy Atoms 26
NP-Likeness 1.07

Activity Summary

IC50 6 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mycobacterium tuberculosis
CHEMBL360
 IC50 5.82 5.44 1500.0 2
Cell membrane
CHEMBL2364031
 IC50 5.26 5.26 5500.0 1
Mycolicibacterium smegmatis
CHEMBL613088
 IC50 5.1 4.76 8000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mycobacterium tuberculosis IC50 = 1500.0 nM 5.82 Antimycobacterial activity against Mycobacterium tuberculosis HN878 assessed as ... 37235809
Cell membrane IC50 = 5500.0 nM 5.26 Uncoupling activity in Escherichia coli inverted membrane vesicles assessed as c... 37235809
Mycolicibacterium smegmatis IC50 = 8000.0 nM 5.1 Antimycobacterial activity against Mycobacterium smegmatis assessed as inhibitio... 37235809
Mycobacterium tuberculosis IC50 = 8800.0 nM 5.06 Antimycobacterial activity against Mycobacterium tuberculosis HN878 assessed as ... 37235809
Mycolicibacterium smegmatis IC50 = 38000.0 nM 4.42 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 3
37235809 10.1021/acs.jmedchem.3c00398 Cell membrane 1
37235809 10.1021/acs.jmedchem.3c00398 Undecaprenyl-diphosphatase 1

Data from ChEMBL 36 via Core Engine