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Compound Detail

CHEMBL2147620

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COc1ccc(-c2nc3cc(Oc4ccc5[nH]c(-c6ccc(OC)cc6)nc5c4)ccc3[nH]2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2147620
Phase Preclinical
Structure Type MOL
InChI Key FYFHUGXVOKBDPB-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

462.5
MW (Da)
6.58
ALogP
5
HBA
2
HBD
85.0
PSA (Ų)
0.29
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 C28H22N4O3
MW 462.51
Aromatic Rings 6
Heavy Atoms 35
NP-Likeness -0.49

Activity Summary

IC50 3 meas. best 6.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 6.25 6.25 560.0 1
U-937
CHEMBL612794
 IC50 6.24 6.24 580.0 1
HeLa
CHEMBL399
 IC50 5.3 5.3 4960.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 560.0 nM 6.25 Cytotoxicity against human HL60 cells after 72 hrs by MTT assay 22959518
U-937 IC50 = 580.0 nM 6.24 Cytotoxicity against human U937 cells after 72 hrs by MTT assay 22959518
HeLa IC50 = 4960.0 nM 5.3 Cytotoxicity against human HeLa cells after 72 hrs by MTT assay 22959518

Literature References

PubMed DOI Target Context # Activities
27497983 10.1016/j.bmcl.2016.01.085 HeLa 32
22959518 10.1016/j.bmcl.2012.06.102 HL-60 21
22959518 10.1016/j.bmcl.2012.06.102 PBMC 5
22959518 10.1016/j.bmcl.2012.06.102 HeLa 1
22959518 10.1016/j.bmcl.2012.06.102 U-937 1

Data from ChEMBL 36 via Core Engine