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Compound Detail

CHEMBL5395162

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CC(C)=CCC/C(C)=C/CCNCCNC1C2CC3CC(C2)CC1C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5395162
Phase Preclinical
Structure Type MOL
InChI Key BSJOZSZOMSCBFP-QGMBQPNBSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

344.6
MW (Da)
5.07
ALogP
2
HBA
2
HBD
24.1
PSA (Ų)
0.43
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H40N2
MW 344.59
Aromatic Rings 0
Heavy Atoms 25
NP-Likeness 1.00

Activity Summary

IC50 6 meas. best 6.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mycobacterium tuberculosis
CHEMBL360
 IC50 6.09 5.595 820.0 2
Cell membrane
CHEMBL2364031
 IC50 5.72 5.72 1900.0 1
Mycolicibacterium smegmatis
CHEMBL613088
 IC50 5.57 4.945 2700.0 2
Undecaprenyl-diphosphatase
CHEMBL4295581
 IC50 4.8 4.8 16000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mycobacterium tuberculosis IC50 = 820.0 nM 6.09 Antimycobacterial activity against Mycobacterium tuberculosis HN878 assessed as ... 37235809
Cell membrane IC50 = 1900.0 nM 5.72 Uncoupling activity in Escherichia coli inverted membrane vesicles assessed as c... 37235809
Mycolicibacterium smegmatis IC50 = 2700.0 nM 5.57 Antimycobacterial activity against Mycobacterium smegmatis assessed as inhibitio... 37235809
Mycobacterium tuberculosis IC50 = 8000.0 nM 5.1 Antimycobacterial activity against Mycobacterium tuberculosis HN878 assessed as ... 37235809
Undecaprenyl-diphosphatase IC50 = 16000.0 nM 4.8 Inhibition of UppP in Escherichia coli using FPP as substrate pretreated for 20 ... 37235809
Mycolicibacterium smegmatis IC50 = 48000.0 nM 4.32 Antimycobacterial activity against Mycobacterium smegmatis assessed as inhibitio... 37235809

Literature References

PubMed DOI Target Context # Activities
37235809 10.1021/acs.jmedchem.3c00398 Mycolicibacterium smegmatis 5
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