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Compound Detail

CHEMBL3216547

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Cc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1OCCN1CCNCC1.Cl.Cl.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3216547
Phase Preclinical
Structure Type MOL
InChI Key QAVGVIKVBACVCP-UHFFFAOYSA-N
Parent Compound CHEMBL1962994
Active Moiety CHEMBL1962994
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

456.9
MW (Da)
4.60
ALogP
4
HBA
3
HBD
65.6
PSA (Ų)
0.59
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 C21H27Cl4F3N4O2
MW 566.28
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.71

Activity Summary

IC50 2 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.75 5.675 1800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 1800.0 nM 5.75 Antiproliferative activity against human CRL2351 cells after 5 days by SRB assay 22153346
NON-PROTEIN TARGET IC50 = 2500.0 nM 5.6 Antiproliferative activity against human CRL2813 cells after 5 days by SRB assay 22153346

Literature References

PubMed DOI Target Context # Activities
22153346 10.1016/j.bmcl.2011.10.126 NON-PROTEIN TARGET 3

Data from ChEMBL 36 via Core Engine