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Compound Detail

CHEMBL4100856

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C/C=C/C=C/C(=O)Oc1c(OC)cc2c3c1Oc1cc4c(cc1OC)CCN(C)[C@H]4Cc1ccc(cc1)Oc1cc(ccc1OC)C[C@@H]3N(C)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4100856
Phase Preclinical
Structure Type MOL
InChI Key JAUOQNWDNUNCSN-NSKZCHCTSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

702.9
MW (Da)
8.19
ALogP
9
HBA
0
HBD
78.9
PSA (Ų)
0.09
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C43H46N2O7
MW 702.85
Aromatic Rings 4
Heavy Atoms 52
NP-Likeness 1.61

Activity Summary

IC50 2 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 5.4 5.4 4000.0 1
MCF7
CHEMBL387
 IC50 5.18 5.18 6560.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 4000.0 nM 5.4 Antiproliferative activity against human HepG2 cells after 48 hrs by MTT assay 28057423
MCF7 IC50 = 6560.0 nM 5.18 Antiproliferative activity against human MCF7 cells after 48 hrs by MTT assay 28057423

Literature References

PubMed DOI Target Context # Activities
28057423 10.1016/j.bmcl.2016.12.029 HepG2 1
28057423 10.1016/j.bmcl.2016.12.029 MCF7 1

Data from ChEMBL 36 via Core Engine