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Compound Detail

CHEMBL4078804

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COc1cc2cc(Cn3cc(COc4c(Br)cccc4Br)nn3)c3cc(OC)c(OC)cc3c2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4078804
Phase Preclinical
Structure Type MOL
InChI Key JUKKNQPFLCIHAR-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

643.3
MW (Da)
6.77
ALogP
8
HBA
0
HBD
76.9
PSA (Ų)
0.16
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H25Br2N3O5
MW 643.33
Aromatic Rings 5
Heavy Atoms 38
NP-Likeness -0.60

Activity Summary

IC50 4 meas. best 5.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HGC-27
CHEMBL1075463
 IC50 5.44 5.44 3600.0 1
HeLa
CHEMBL399
 IC50 5.29 5.29 5150.0 1
4T1
CHEMBL612589
 IC50 5.13 5.13 7400.0 1
PC-3
CHEMBL390
 IC50 4.85 4.85 14100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HGC-27 IC50 = 3600.0 nM 5.44 Cytotoxicity against human HGC27 cells after 48 hrs by MTT assay 28431881
HeLa IC50 = 5150.0 nM 5.29 Cytotoxicity against human HeLa cells after 48 hrs by MTT assay 28431881
4T1 IC50 = 7400.0 nM 5.13 Cytotoxicity against mouse 4T1 cells after 48 hrs by MTT assay 28431881
PC-3 IC50 = 14100.0 nM 4.85 Cytotoxicity against human PC3 cells after 48 hrs by MTT assay 28431881

Literature References

PubMed DOI Target Context # Activities
28431881 10.1016/j.bmcl.2017.04.022 A549 1
28431881 10.1016/j.bmcl.2017.04.022 PC-3 1
28431881 10.1016/j.bmcl.2017.04.022 DU-145 1
28431881 10.1016/j.bmcl.2017.04.022 HGC-27 1
28431881 10.1016/j.bmcl.2017.04.022 HeLa 1
28431881 10.1016/j.bmcl.2017.04.022 BT-549 1
28431881 10.1016/j.bmcl.2017.04.022 MDA-MB-231 1
28431881 10.1016/j.bmcl.2017.04.022 MDA-MB-453 1
28431881 10.1016/j.bmcl.2017.04.022 4T1 1

Data from ChEMBL 36 via Core Engine