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Compound Detail

CHEMBL2206685

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CCOC(=O)Cn1c(CN2C3=Nc4ccccc4C(=O)NC3=Nc3ccccc32)nc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2206685
Phase Preclinical
Structure Type MOL
InChI Key GDTZFEZVSUOIMY-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

478.5
MW (Da)
4.12
ALogP
8
HBA
1
HBD
101.2
PSA (Ų)
0.43
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 C27H22N6O3
MW 478.51
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.12

Activity Summary

IC50 2 meas. best 6.03
Ki 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.03 6.03 934.0 1
A549
CHEMBL392
 IC50 5.08 5.08 8400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 934.0 nM 6.03 Cytotoxicity against human MCF7 cells after 48 hrs by sulforhodamine B assay 23123017
A549 IC50 = 8400.0 nM 5.08 Cytotoxicity against human A549 cells after 72 hrs by alamar blue assay 23123017

Literature References

PubMed DOI Target Context # Activities
23123017 10.1016/j.bmc.2012.10.010 Raji 5
23123017 10.1016/j.bmc.2012.10.010 Urokinase plasminogen activator surface receptor 1
23123017 10.1016/j.bmc.2012.10.010 MCF7 1
23123017 10.1016/j.bmc.2012.10.010 A549 1

Data from ChEMBL 36 via Core Engine