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Compound Detail

CHEMBL2011864

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O=C1Nc2ccccc2C1(c1c(-c2ccccc2)[nH]c2ccccc12)c1c(-c2ccccc2)[nH]c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2011864
Phase Preclinical
Structure Type MOL
InChI Key PNFIBADMGRMPEX-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

515.6
MW (Da)
8.27
ALogP
1
HBA
3
HBD
60.7
PSA (Ų)
0.22
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H25N3O
MW 515.62
Aromatic Rings 7
Heavy Atoms 40
NP-Likeness -0.03

Activity Summary

IC50 2 meas. best 5.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.05 5.05 8910.0 1
SK-N-SH
CHEMBL614924
 IC50 5.02 5.02 9600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 8910.0 nM 5.05 Cytotoxicity against human A549 cells after 48 hrs by MTT assay 22386528
SK-N-SH IC50 = 9600.0 nM 5.02 Cytotoxicity against human SK-N-SH cells after 48 hrs by MTT assay 22386528

Literature References

PubMed DOI Target Context # Activities
22386528 10.1016/j.bmcl.2012.02.011 MDA-MB-231 1
22386528 10.1016/j.bmcl.2012.02.011 SK-N-SH 1
22386528 10.1016/j.bmcl.2012.02.011 A549 1
22386528 10.1016/j.bmcl.2012.02.011 MRC5 1

Data from ChEMBL 36 via Core Engine