Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5403488

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(C)=CCC/C(C)=C/C(C)(C)NCCNC1C2CC3CC(C2)CC1C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5403488
Phase Preclinical
Structure Type MOL
InChI Key JANUHVZDGGWLEB-FBMGVBCBSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

358.6
MW (Da)
5.46
ALogP
2
HBA
2
HBD
24.1
PSA (Ų)
0.42
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H42N2
MW 358.61
Aromatic Rings 0
Heavy Atoms 26
NP-Likeness 0.81

Activity Summary

IC50 6 meas. best 6.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mycobacterium tuberculosis
CHEMBL360
 IC50 6.21 5.635 610.0 2
Cell membrane
CHEMBL2364031
 IC50 5.96 5.96 1100.0 1
Mycolicibacterium smegmatis
CHEMBL613088
 IC50 5.72 5.045 1900.0 2
Undecaprenyl-diphosphatase
CHEMBL4295581
 IC50 4.43 4.43 37000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mycobacterium tuberculosis IC50 = 610.0 nM 6.21 Antimycobacterial activity against Mycobacterium tuberculosis HN878 assessed as ... 37235809
Cell membrane IC50 = 1100.0 nM 5.96 Uncoupling activity in Escherichia coli inverted membrane vesicles assessed as c... 37235809
Mycolicibacterium smegmatis IC50 = 1900.0 nM 5.72 Antimycobacterial activity against Mycobacterium smegmatis assessed as inhibitio... 37235809
Mycobacterium tuberculosis IC50 = 8700.0 nM 5.06 Antimycobacterial activity against Mycobacterium tuberculosis HN878 assessed as ... 37235809
Undecaprenyl-diphosphatase IC50 = 37000.0 nM 4.43 Inhibition of UppP in Escherichia coli using FPP as substrate pretreated for 20 ... 37235809
Mycolicibacterium smegmatis IC50 = 43000.0 nM 4.37 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