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Compound Detail

CHEMBL3907158

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CNC(=O)NCCCNC(=O)c1c2cc[n+](C)cc2c(C)c2c1[nH]c1ccccc12.[Cl-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3907158
Phase Preclinical
Structure Type MOL
InChI Key LMUURQARFHVPPM-UHFFFAOYSA-N
Parent Compound CHEMBL3990880
Active Moiety CHEMBL3990880
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names

Molecular Properties

404.5
MW (Da)
2.66
ALogP
2
HBA
4
HBD
89.9
PSA (Ų)
0.30
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26ClN5O2
MW 439.95
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.16

Activity Summary

IC50 2 meas. best 4.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mus musculus
CHEMBL375
 IC50 4.51 4.51 31000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.47 4.47 34000.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ka 1.72 10'5/M -
Ka 1.5 10'5/M -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mus musculus IC50 = 31000.0 nM 4.51 Cytotoxicity against mouse NIH/3T3 cells assessed as reduction in cell viability... 28063783
NON-PROTEIN TARGET IC50 = 34000.0 nM 4.47 Cytotoxicity against mouse Sarcoma 180 cells assessed as reduction in cell viabi... 28063783

Literature References

PubMed DOI Target Context # Activities
28063783 10.1016/j.bmc.2016.12.031 Unchecked 3
28063783 10.1016/j.bmc.2016.12.031 NON-PROTEIN TARGET 2
28063783 10.1016/j.bmc.2016.12.031 Mus musculus 1

Data from ChEMBL 36 via Core Engine