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Compound Detail

CHEMBL3290747

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CNC(=O)NCCOCC[n+]1ccc2c(C)c3[nH]c4ccc(O)cc4c3c(C)c2c1.[Cl-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3290747
Phase Preclinical
Structure Type MOL
InChI Key QXNGLDKGCBLZJP-UHFFFAOYSA-N
Parent Compound CHEMBL3306917
Active Moiety CHEMBL3306917
2
Targets
3
Activities
1
Assay Types
4
PK Parameters
5
Publications
0
Known Names

Molecular Properties

407.5
MW (Da)
3.03
ALogP
3
HBA
4
HBD
90.3
PSA (Ų)
0.29
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27ClN4O3
MW 442.95
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness 0.13

Activity Summary

IC50 3 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.66 5.095 2200.0 2
Mus musculus
CHEMBL375
 IC50 5.3 5.3 5000.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ka 6.81 10'5/M -
Ka 32.8 10'5/M -
Ka 32.8 10'5/M -
Ka 13.0 10'5/M -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 2200.0 nM 5.66 Cytotoxicity against mouse Sarcoma 180 cells assessed as reduction in cell viabi... 28063783
Mus musculus IC50 = 5000.0 nM 5.3 Cytotoxicity against mouse NIH/3T3 cells assessed as reduction in cell viability... 28063783
NON-PROTEIN TARGET IC50 = 29400.0 nM 4.53 Cytotoxicity against human HeLaS3 cells assessed as cell viability after 24 to 7... 24863982

Literature References

PubMed DOI Target Context # Activities
28063783 10.1016/j.bmc.2016.12.031 Unchecked 7
24863982 10.1016/j.ejmech.2014.05.032 NON-PROTEIN TARGET 1
28063783 10.1016/j.bmc.2016.12.031 NON-PROTEIN TARGET 1
28063783 10.1016/j.bmc.2016.12.031 Mus musculus 1
28063783 10.1016/j.bmc.2016.12.031 HeLa S3 1

Data from ChEMBL 36 via Core Engine