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Compound Detail

CHEMBL2147626

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Clc1ccc(-c2nc3cc(Oc4ccc5[nH]c(-c6ccc(Cl)cc6Cl)nc5c4)ccc3[nH]2)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2147626
Phase Preclinical
Structure Type MOL
InChI Key RNJVJNBJYKXLQO-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

540.2
MW (Da)
9.18
ALogP
3
HBA
2
HBD
66.6
PSA (Ų)
0.23
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 C26H14Cl4N4O
MW 540.24
Aromatic Rings 6
Heavy Atoms 35
NP-Likeness -0.76

Activity Summary

IC50 3 meas. best 4.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 4.8 4.8 15780.0 1
HeLa
CHEMBL399
 IC50 4.76 4.76 17240.0 1
U-937
CHEMBL612794
 IC50 4.69 4.69 20520.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 15780.0 nM 4.8 Cytotoxicity against human HL60 cells after 72 hrs by MTT assay 22959518
HeLa IC50 = 17240.0 nM 4.76 Cytotoxicity against human HeLa cells after 72 hrs by MTT assay 22959518
U-937 IC50 = 20520.0 nM 4.69 Cytotoxicity against human U937 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