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Compound Detail

CHEMBL1222879

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COc1ccc2c(C3(c4c[nH]c5cc(OC)ccc45)C(=O)Nc4ccccc43)c[nH]c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1222879
Phase Preclinical
Structure Type MOL
InChI Key IKTLOLMZCPVWBC-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

423.5
MW (Da)
4.95
ALogP
3
HBA
3
HBD
79.1
PSA (Ų)
0.38
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 C26H21N3O3
MW 423.47
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness 0.02

Activity Summary

IC50 5 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DU-145
CHEMBL613508
 IC50 5.92 5.92 1200.0 1
A549
CHEMBL392
 IC50 5.11 5.11 7800.0 1
HepG2
CHEMBL395
 IC50 4.92 4.92 12000.0 1
SK-N-SH
CHEMBL614924
 IC50 4.87 4.87 13600.0 1
MCF7
CHEMBL387
 IC50 4.34 4.34 45400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DU-145 IC50 = 1200.0 nM 5.92 Cytotoxicity against human DU145 cells after 48 hrs by MTT assay 20673629
A549 IC50 = 7800.0 nM 5.11 Cytotoxicity against human A549 cells after 48 hrs by MTT assay 20673629
HepG2 IC50 = 12000.0 nM 4.92 Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay 20673629
SK-N-SH IC50 = 13600.0 nM 4.87 Cytotoxicity against human SK-N-SH cells after 48 hrs by MTT assay 20673629
MCF7 IC50 = 45400.0 nM 4.34 Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay 20673629

Literature References

PubMed DOI Target Context # Activities
20673629 10.1016/j.bmcl.2010.06.152 A549 1
20673629 10.1016/j.bmcl.2010.06.152 SK-N-SH 1
20673629 10.1016/j.bmcl.2010.06.152 MCF7 1
20673629 10.1016/j.bmcl.2010.06.152 HepG2 1
20673629 10.1016/j.bmcl.2010.06.152 DU-145 1

Data from ChEMBL 36 via Core Engine