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Compound Detail

CHEMBL4075811

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CCOc1ccc(C(=O)Oc2c(OC)cc3c4c2Oc2cc5c(cc2OC)CCN(C)[C@H]5Cc2ccc(cc2)Oc2cc(ccc2OC)C[C@@H]4N(C)CC3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4075811
Phase Preclinical
Structure Type MOL
InChI Key LGDCEKAFJGBWCH-BCRBLDSWSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

756.9
MW (Da)
8.77
ALogP
10
HBA
0
HBD
88.2
PSA (Ų)
0.12
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C46H48N2O8
MW 756.90
Aromatic Rings 5
Heavy Atoms 56
NP-Likeness 1.14

Activity Summary

IC50 2 meas. best 6.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 6.19 6.19 650.0 1
MCF7
CHEMBL387
 IC50 5.34 5.34 4540.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 650.0 nM 6.19 Antiproliferative activity against human HepG2 cells after 48 hrs by MTT assay 28057423
MCF7 IC50 = 4540.0 nM 5.34 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