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Compound Detail

CHEMBL309880

PODOPHYLLIC ALDEHYDE
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COC(=O)[C@@H]1C(C=O)=Cc2cc3c(cc2[C@H]1c1cc(OC)c(OC)c(OC)c1)OCO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL309880
Name PODOPHYLLIC ALDEHYDE
Phase Preclinical
Structure Type MOL
InChI Key GITXTLWTFJXXKT-NHCUHLMSSA-N
8
Targets
13
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

426.4
MW (Da)
2.96
ALogP
8
HBA
0
HBD
89.5
PSA (Ų)
0.51
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22O8
MW 426.42
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness 0.99

Activity Summary

IC50 13 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 7.92 7.7933 12.0 3
MG-63
CHEMBL614347
 IC50 7.22 6.565 60.0 2
A549
CHEMBL392
 IC50 6.92 6.92 120.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.64 6.64 230.0 1
P388
CHEMBL389
 IC50 6.64 6.64 230.0 2
CV-1
CHEMBL613507
 IC50 6.64 6.64 230.0 1
SK-MEL-28
CHEMBL614919
 IC50 6.64 6.64 230.0 1
MCF7
CHEMBL387
 IC50 6.32 6.32 480.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 12.0 nM 7.92 Antineoplastic activity against HT-29 (human colon carcinoma) cell line. -
HT-29 IC50 = 12.0 nM 7.92 Cytotoxicity against human HT29 cells after 4 days 17197187
HT-29 IC50 = 29.0 nM 7.54 Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay 29670695
MG-63 IC50 = 60.0 nM 7.22 Cytotoxicity against human MG63 cells after 72 hrs by MTT assay 29670695
A549 IC50 = 120.0 nM 6.92 Antineoplastic activity against A-549 (human lung carcinoma) cell line. -
A549 IC50 = 120.0 nM 6.92 Cytotoxicity against human A549 cells after 4 days 17197187
P388 IC50 = 230.0 nM 6.64 Antineoplastic activity against P-388 (murine leukemia) cell line. -
SK-MEL-28 IC50 = 230.0 nM 6.64 Antineoplastic activity against MEL-28 human melanoma carcinoma cell cultures -
CV-1 IC50 = 230.0 nM 6.64 Antineoplastic activity against CV-1 (monkey kidney fibroblast) cell line. -
P388 IC50 = 230.0 nM 6.64 Cytotoxicity against mouse P388 cells after 4 days 17197187
NON-PROTEIN TARGET IC50 = 230.0 nM 6.64 Cytotoxicity against human MEL28 cells after 4 days 17197187
MCF7 IC50 = 480.0 nM 6.32 Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay 29670695
MG-63 IC50 = 1230.0 nM 5.91 Cytotoxicity against human MG63 cells after 24 hrs by annexin-V-FITC/propidium i... 29670695

Literature References

PubMed DOI Target Context # Activities
29670695 10.1021/acsmedchemlett.7b00493 MG-63 9
29670695 10.1021/acsmedchemlett.7b00493 MCF7 2
29670695 10.1021/acsmedchemlett.7b00493 HT-29 2
17197187 10.1016/j.bmc.2006.12.008 NON-PROTEIN TARGET 1
23153810 10.1016/j.ejmech.2012.10.026 A549 1
23153810 10.1016/j.ejmech.2012.10.026 HT-29 1
23153810 10.1016/j.ejmech.2012.10.026 MDA-MB-231 1
20067289 10.1021/jm901373w MDA-MB-231 1
20067289 10.1021/jm901373w A549 1
20067289 10.1021/jm901373w HT-29 1
- 10.1016/0960-894X(95)00432-S P388 1
17197187 10.1016/j.bmc.2006.12.008 HT-29 1
17197187 10.1016/j.bmc.2006.12.008 A549 1
17197187 10.1016/j.bmc.2006.12.008 P388 1
- 10.1016/0960-894X(95)00432-S NON-PROTEIN TARGET 1
- 10.1016/0960-894X(95)00432-S CV-1 1
- 10.1016/0960-894X(95)00432-S SK-MEL-28 1
- 10.1016/0960-894X(95)00432-S HT-29 1
- 10.1016/0960-894X(95)00432-S A549 1

Data from ChEMBL 36 via Core Engine