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Compound Detail

CHEMBL3608807

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CCOC(=O)c1cc2c3ccccc3n(Cc3cccc(OC)c3)c2cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3608807
Phase Preclinical
Structure Type MOL
InChI Key RTVUDLMEXTYIKC-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

360.4
MW (Da)
4.42
ALogP
5
HBA
0
HBD
53.4
PSA (Ų)
0.49
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 C22H20N2O3
MW 360.41
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.90

Activity Summary

IC50 2 meas. best 4.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A498
CHEMBL614516
 IC50 4.67 4.67 21600.0 1
COLO 205
CHEMBL614561
 IC50 4.57 4.57 26700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A498 IC50 = 21600.0 nM 4.67 Cytotoxicity against human A498 cells incubated for 48 hrs by MTT assay 26235951
COLO 205 IC50 = 26700.0 nM 4.57 Cytotoxicity against human COLO205 cells incubated for 48 hrs by MTT assay 26235951

Literature References

PubMed DOI Target Context # Activities
26235951 10.1016/j.bmcl.2015.07.058 NON-PROTEIN TARGET 3
26235951 10.1016/j.bmcl.2015.07.058 HL-60 1
26235951 10.1016/j.bmcl.2015.07.058 A498 1
26235951 10.1016/j.bmcl.2015.07.058 COLO 205 1
26235951 10.1016/j.bmcl.2015.07.058 SK-OV-3 1
26235951 10.1016/j.bmcl.2015.07.058 Detroit 551 1

Data from ChEMBL 36 via Core Engine