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Compound Detail

CHEMBL4215547

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COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ncccc3F)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4215547
Phase Preclinical
Structure Type MOL
InChI Key AMOMWYDWHPQYPD-CPUMGYLUSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

508.5
MW (Da)
4.06
ALogP
9
HBA
1
HBD
97.4
PSA (Ų)
0.49
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H25FN2O7
MW 508.50
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness 0.72

Activity Summary

IC50 8 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 7.22 6.285 60.0 2
A549
CHEMBL392
 IC50 7.22 7.22 60.0 1
HeLa
CHEMBL399
 IC50 7.22 6.96 60.0 2
Huh-7
CHEMBL614039
 IC50 7.22 7.22 60.0 1
BGC-823
CHEMBL614526
 IC50 7.22 6.44 60.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 60.0 nM 7.22 Antiproliferative activity against human HeLa cells incubated for 48 hrs by MTT ... 32992133
A549 IC50 = 60.0 nM 7.22 Antiproliferative activity against human A549 cells incubated for 48 hrs by MTT ... 32992133
MCF7 IC50 = 60.0 nM 7.22 Antiproliferative activity against human MCF7 cells incubated for 48 hrs by MTT ... 32992133
BGC-823 IC50 = 60.0 nM 7.22 Antiproliferative activity against human BGC-823 cells incubated for 48 hrs by M... 32992133
Huh-7 IC50 = 60.0 nM 7.22 Antiproliferative activity against human Huh7 cells incubated for 48 hrs by MTT ... 32992133
HeLa IC50 = 200.0 nM 6.7 Cytotoxicity against human HeLa cells after 48 hrs by MTT assay 29269253
BGC-823 IC50 = 2180.0 nM 5.66 Cytotoxicity against human BGC823 cells after 48 hrs by MTT assay 29269253
MCF7 IC50 = 4490.0 nM 5.35 Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay 29269253

Literature References

PubMed DOI Target Context # Activities
32992133 10.1016/j.ejmech.2020.112830 HeLa 2
32992133 10.1016/j.ejmech.2020.112830 A549 2
32992133 10.1016/j.ejmech.2020.112830 MCF7 2
32992133 10.1016/j.ejmech.2020.112830 BGC-823 2
32992133 10.1016/j.ejmech.2020.112830 Huh-7 2
29269253 10.1016/j.bmc.2017.11.026 HeLa 1
29269253 10.1016/j.bmc.2017.11.026 MCF7 1
29269253 10.1016/j.bmc.2017.11.026 BGC-823 1

Data from ChEMBL 36 via Core Engine