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Compound Detail

CHEMBL2206694

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N#Cc1cc(-c2ccccc2)n(Cc2nc3ccccc3[nH]2)c1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2206694
Phase Preclinical
Structure Type MOL
InChI Key QLQQXNCULFMERS-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

313.4
MW (Da)
3.53
ALogP
4
HBA
2
HBD
83.4
PSA (Ų)
0.61
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H15N5
MW 313.36
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -1.48

Activity Summary

IC50 2 meas. best 6.29
Ki 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.29 6.29 515.0 1
A549
CHEMBL392
 IC50 4.92 4.92 12000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 515.0 nM 6.29 Cytotoxicity against human MCF7 cells after 48 hrs by sulforhodamine B assay 23123017
A549 IC50 = 12000.0 nM 4.92 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 5
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