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Compound Detail

CHEMBL3290745

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Cc1c2cc[n+](C)cc2c(C)c2c1[nH]c1ccccc12.[Cl-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3290745
Phase Preclinical
Structure Type MOL
InChI Key KPDRQUXPBRQLJH-UHFFFAOYSA-N
Parent Compound CHEMBL16756
Active Moiety CHEMBL16756
2
Targets
4
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names

Molecular Properties

261.4
MW (Da)
3.92
ALogP
0
HBA
1
HBD
19.7
PSA (Ų)
0.46
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17ClN2
MW 296.80
Aromatic Rings 4
Heavy Atoms 20
NP-Likeness 0.76

Activity Summary

IC50 4 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.16 5.7467 700.0 3
Mus musculus
CHEMBL375
 IC50 5.7 5.7 2000.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ka 8.37 10'5/M -
Ka 29.9 10'5/M -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 700.0 nM 6.16 Cytotoxicity against mouse Sarcoma 180 cells assessed as reduction in cell viabi... 28063783
Mus musculus IC50 = 2000.0 nM 5.7 Cytotoxicity against mouse NIH/3T3 cells assessed as reduction in cell viability... 28063783
NON-PROTEIN TARGET IC50 = 2900.0 nM 5.54 Cytotoxicity against human HeLaS3 cells assessed as cell viability after 24 to 7... 24863982
NON-PROTEIN TARGET IC50 = 2900.0 nM 5.54 Cytotoxicity against human HeLaS3 cells assessed as reduction in cell viability ... 28063783

Literature References

PubMed DOI Target Context # Activities
28063783 10.1016/j.bmc.2016.12.031 Unchecked 6
28063783 10.1016/j.bmc.2016.12.031 NON-PROTEIN TARGET 2
24863982 10.1016/j.ejmech.2014.05.032 NON-PROTEIN TARGET 1
28063783 10.1016/j.bmc.2016.12.031 Mus musculus 1

Data from ChEMBL 36 via Core Engine