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Compound Detail

CHEMBL2147621

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COc1cc(OC)cc(-c2nc3cc(Oc4ccc5[nH]c(-c6cc(OC)cc(OC)c6)nc5c4)ccc3[nH]2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2147621
Phase Preclinical
Structure Type MOL
InChI Key RSZGFVLSLMWEAL-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

522.6
MW (Da)
6.60
ALogP
7
HBA
2
HBD
103.5
PSA (Ų)
0.23
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H26N4O5
MW 522.56
Aromatic Rings 6
Heavy Atoms 39
NP-Likeness -0.40

Activity Summary

IC50 3 meas. best 5.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.2 5.2 6350.0 1
U-937
CHEMBL612794
 IC50 5.15 5.15 7090.0 1
HeLa
CHEMBL399
 IC50 5.07 5.07 8590.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 6350.0 nM 5.2 Cytotoxicity against human HL60 cells after 72 hrs by MTT assay 22959518
U-937 IC50 = 7090.0 nM 5.15 Cytotoxicity against human U937 cells after 72 hrs by MTT assay 22959518
HeLa IC50 = 8590.0 nM 5.07 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