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Compound Detail

CHEMBL2147624

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c1ccc(-c2nc3cc(Oc4ccc5[nH]c(-c6ccccc6)nc5c4)ccc3[nH]2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2147624
Phase Preclinical
Structure Type MOL
InChI Key WKXRIOWEJGUTQK-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

402.5
MW (Da)
6.57
ALogP
3
HBA
2
HBD
66.6
PSA (Ų)
0.35
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H18N4O
MW 402.46
Aromatic Rings 6
Heavy Atoms 31
NP-Likeness -0.60

Activity Summary

IC50 3 meas. best 4.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 4.78 4.78 16470.0 1
U-937
CHEMBL612794
 IC50 4.77 4.77 17110.0 1
HeLa
CHEMBL399
 IC50 4.74 4.74 18350.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 16470.0 nM 4.78 Cytotoxicity against human HL60 cells after 72 hrs by MTT assay 22959518
U-937 IC50 = 17110.0 nM 4.77 Cytotoxicity against human U937 cells after 72 hrs by MTT assay 22959518
HeLa IC50 = 18350.0 nM 4.74 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