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Compound Detail

CHEMBL4095281

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COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC(=O)c3ccccc3[N+](=O)[O-])c(OC)cc3c1[C@H](C2)N(C)CC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4095281
Phase Preclinical
Structure Type MOL
InChI Key BAXSENTVMNHANB-PXLJZGITSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

757.8
MW (Da)
8.28
ALogP
11
HBA
0
HBD
122.1
PSA (Ų)
0.07
QED
3
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C44H43N3O9
MW 757.84
Aromatic Rings 5
Heavy Atoms 56
NP-Likeness 1.00

Activity Summary

IC50 2 meas. best 5.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.59 5.59 2570.0 1
HepG2
CHEMBL395
 IC50 5.53 5.53 2950.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 2570.0 nM 5.59 Antiproliferative activity against human MCF7 cells after 48 hrs by MTT assay 28057423
HepG2 IC50 = 2950.0 nM 5.53 Antiproliferative activity against human HepG2 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