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Compound Detail

CHEMBL4065277

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Cl.Cl.Cl.NCCCNCCCNC1CCCCCCCCCCCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4065277
Phase Preclinical
Structure Type MOL
InChI Key YHWIHCWXNODDKJ-UHFFFAOYSA-N
Parent Compound CHEMBL3304202
Active Moiety CHEMBL3304202
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

339.6
MW (Da)
4.75
ALogP
3
HBA
3
HBD
50.1
PSA (Ų)
0.56
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H48Cl3N3
MW 449.00
Aromatic Rings 0
Heavy Atoms 24
NP-Likeness 0.01

Activity Summary

IC50 2 meas. best 5.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.55 5.55 2840.0 1
CHO-MG
CHEMBL614558
 IC50 5.22 5.22 5950.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2840.0 nM 5.55 Substrate activity at PTS in CHO cells assessed as reduction in cell viability a... 28976754
CHO-MG IC50 = 5950.0 nM 5.22 Cytotoxicity against CHO-MG cells assessed as reduction in cell viability after ... 28976754

Literature References

PubMed DOI Target Context # Activities
28976754 10.1021/acs.jmedchem.7b01222 Unchecked 4
28976754 10.1021/acs.jmedchem.7b01222 CHO-MG 1
31063379 10.1021/acs.jmedchem.8b01781 Klebsiella aerogenes 1
31063379 10.1021/acs.jmedchem.8b01781 Pseudomonas aeruginosa 1
31063379 10.1021/acs.jmedchem.8b01781 Klebsiella pneumoniae 1

Data from ChEMBL 36 via Core Engine