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Compound Detail

CHEMBL2206684

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C=CCn1c(CN2C3=Nc4ccccc4C(=O)NC3=Nc3ccccc32)nc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2206684
Phase Preclinical
Structure Type MOL
InChI Key UZAYWCIBUBUIMD-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

432.5
MW (Da)
4.75
ALogP
6
HBA
1
HBD
74.9
PSA (Ų)
0.47
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H20N6O
MW 432.49
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.01

Activity Summary

IC50 2 meas. best 6.18
Ki 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.18 6.18 667.0 1
A549
CHEMBL392
 IC50 5.47 5.47 3400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 667.0 nM 6.18 Cytotoxicity against human MCF7 cells after 48 hrs by sulforhodamine B assay 23123017
A549 IC50 = 3400.0 nM 5.47 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 MCF7 9
23123017 10.1016/j.bmc.2012.10.010 A549 9
23123017 10.1016/j.bmc.2012.10.010 Raji 5
23123017 10.1016/j.bmc.2012.10.010 Urokinase plasminogen activator surface receptor 1

Data from ChEMBL 36 via Core Engine