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Compound Detail

CHEMBL4089278

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COc1cc2cc(Cn3cc(COc4ccc(-c5ccccc5)cc4)nn3)c3cc(OC)c(OC)cc3c2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4089278
Phase Preclinical
Structure Type MOL
InChI Key MXXCEFFJWLYMPA-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

561.6
MW (Da)
6.91
ALogP
8
HBA
0
HBD
76.9
PSA (Ų)
0.17
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H31N3O5
MW 561.64
Aromatic Rings 6
Heavy Atoms 42
NP-Likeness -0.66

Activity Summary

IC50 2 meas. best 4.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
4T1
CHEMBL612589
 IC50 4.97 4.97 10800.0 1
PC-3
CHEMBL390
 IC50 4.9 4.9 12500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
4T1 IC50 = 10800.0 nM 4.97 Cytotoxicity against mouse 4T1 cells after 48 hrs by MTT assay 28431881
PC-3 IC50 = 12500.0 nM 4.9 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