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Compound Detail

CHEMBL2147623

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COc1cc(-c2nc3cc(Oc4ccc5[nH]c(-c6ccc(O)c(OC)c6)nc5c4)ccc3[nH]2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2147623
Phase Preclinical
Structure Type MOL
InChI Key KJEFAVKZCNVELV-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

494.5
MW (Da)
5.99
ALogP
7
HBA
4
HBD
125.5
PSA (Ų)
0.22
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H22N4O5
MW 494.51
Aromatic Rings 6
Heavy Atoms 37
NP-Likeness -0.23

Activity Summary

IC50 3 meas. best 5.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
U-937
CHEMBL612794
 IC50 5.25 5.25 5600.0 1
HL-60
CHEMBL383
 IC50 5.09 5.09 8170.0 1
HeLa
CHEMBL399
 IC50 4.97 4.97 10610.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
U-937 IC50 = 5600.0 nM 5.25 Cytotoxicity against human U937 cells after 72 hrs by MTT assay 22959518
HL-60 IC50 = 8170.0 nM 5.09 Cytotoxicity against human HL60 cells after 72 hrs by MTT assay 22959518
HeLa IC50 = 10610.0 nM 4.97 Cytotoxicity against human HeLa cells after 72 hrs by MTT assay 22959518

Literature References

PubMed DOI Target Context # Activities
22959518 10.1016/j.bmcl.2012.06.102 HeLa 1
22959518 10.1016/j.bmcl.2012.06.102 HL-60 1
22959518 10.1016/j.bmcl.2012.06.102 U-937 1

Data from ChEMBL 36 via Core Engine