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Compound Detail

CHEMBL2262705

4-O-PODOPHYLLOTOXINYL-ISONICOTINATE
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COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)c3ccncc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2262705
Name 4-O-PODOPHYLLOTOXINYL-ISONICOTINATE
Phase Preclinical
Structure Type MOL
InChI Key XUNFTUNXEHEAOR-PVUOONDNSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

519.5
MW (Da)
3.67
ALogP
10
HBA
0
HBD
111.6
PSA (Ų)
0.45
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 C28H25NO9
MW 519.51
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness 1.09

Activity Summary

IC50 6 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 7.96 7.96 11.0 1
A549
CHEMBL392
 IC50 7.79 7.79 16.3 1
K562/Adr
CHEMBL4296449
 IC50 7.32 7.32 48.0 1
PC-3M
CHEMBL4296484
 IC50 7.03 7.03 92.6 1
HMEC
CHEMBL614734
 IC50 5.43 5.43 3722.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 11.0 nM 7.96 Antiproliferative activity against human K562 cells after 72 hrs by CCK8 assay 27503681
A549 IC50 = 16.34 nM 7.79 Cytotoxicity in human A549 cells assessed as inhibition of cell proliferation me... 34098082
K562/Adr IC50 = 48.0 nM 7.32 Antiproliferative activity against human K562/ADR cells after 72 hrs by CCK8 ass... 27503681
PC-3M IC50 = 92.61 nM 7.03 Cytotoxicity in human PC-3M cells assessed as inhibition of cell proliferation m... 34098082
HMEC IC50 = 3722.0 nM 5.43 Cytotoxicity in human HMEC cells assessed as inhibition of cell proliferation me... 34098082

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-007-9010-2 A549 5
- 10.1007/s00044-007-9010-2 P388 5
27503681 10.1016/j.bmcl.2016.07.072 K562 2
27503681 10.1016/j.bmcl.2016.07.072 K562/Adr 1
34098082 10.1016/j.bmcl.2021.128174 PC-3M 1
34098082 10.1016/j.bmcl.2021.128174 HMEC 1
34098082 10.1016/j.bmcl.2021.128174 A549 1
34098082 10.1016/j.bmcl.2021.128174 MCF7 1
34098082 10.1016/j.bmcl.2021.128174 HepG2 1

Data from ChEMBL 36 via Core Engine