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Compound Detail

CHEMBL4204447

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CCCC(=O)N[C@H](C)C(=O)O[C@H]1C/C=C/C=C/C=C/[C@H](OC)CC(=O)Nc2cc(O)cc(c2)CC/C=C(/C)[C@H](O)[C@H]1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4204447
Phase Preclinical
Structure Type MOL
InChI Key QQOGUOJNGXXPQE-LMRQHOECSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

582.7
MW (Da)
4.90
ALogP
7
HBA
4
HBD
134.2
PSA (Ų)
0.28
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C33H46N2O7
MW 582.74
Aromatic Rings 1
Heavy Atoms 42
NP-Likeness 1.59

Activity Summary

IC50 8 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BV-2
CHEMBL614781
 IC50 5.77 5.77 1700.0 1
Capan-2
CHEMBL1075417
 IC50 5.69 5.69 2040.0 1
PC-3
CHEMBL390
 IC50 5.69 5.52 2040.0 2
HepG2
CHEMBL395
 IC50 5.69 5.605 2040.0 2
PANC-1
CHEMBL614139
 IC50 5.69 5.69 2040.0 1
BXPC-3
CHEMBL614530
 IC50 5.69 5.69 2040.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BV-2 IC50 = 1700.0 nM 5.77 Inhibition of LPS-induced nitric oxide production in mouse BV2 cells after 24 hr... 30132670
HepG2 IC50 = 2040.0 nM 5.69 Antitumor activity against human HepG2 cells incubated for 72 hrs by SRB calorim... 36240545
PC-3 IC50 = 2040.0 nM 5.69 Antitumor activity against human PC-3 cells incubated for 72 hrs by SRB calorime... 36240545
PANC-1 IC50 = 2040.0 nM 5.69 Antitumor activity against human PANC-1 cells incubated for 48 to 72 hrs by MTS ... 36240545
Capan-2 IC50 = 2040.0 nM 5.69 Antitumor activity against human Capan-2 cells incubated for 48 to 72 hrs by MTS... 36240545
BXPC-3 IC50 = 2040.0 nM 5.69 Antitumor activity against human BXPC-3 cells incubated for 48 to 72 hrs by MTS ... 36240545
HepG2 IC50 = 3000.0 nM 5.52 Cytotoxicity against human HepG2 cells after 72 hrs by sulforhodamine B assay 30132670
PC-3 IC50 = 4500.0 nM 5.35 Cytotoxicity against human PC3 cells after 72 hrs by sulforhodamine B assay 30132670

Literature References

PubMed DOI Target Context # Activities
30132670 10.1021/acs.jnatprod.8b00203 BV-2 2
30132670 10.1021/acs.jnatprod.8b00203 HepG2 1
30132670 10.1021/acs.jnatprod.8b00203 PC-3 1
36240545 10.1016/j.ejmech.2022.114815 HepG2 1
36240545 10.1016/j.ejmech.2022.114815 PC-3 1
36240545 10.1016/j.ejmech.2022.114815 PANC-1 1
36240545 10.1016/j.ejmech.2022.114815 Capan-2 1
36240545 10.1016/j.ejmech.2022.114815 BXPC-3 1

Data from ChEMBL 36 via Core Engine