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Compound Detail

CHEMBL4209314

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CO[C@H]1/C=C/C=C/C=C/C[C@H](OC(=O)[C@@H](C)NC(=O)CCCC(C)C)[C@H](C)[C@@H](O)/C(C)=C\CCc2cc(O)cc(c2)NC(=O)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4209314
Phase Preclinical
Structure Type MOL
InChI Key BKJXZBALKMPKBS-PTHLKMDCSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

624.8
MW (Da)
5.93
ALogP
7
HBA
4
HBD
134.2
PSA (Ų)
0.21
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C36H52N2O7
MW 624.82
Aromatic Rings 1
Heavy Atoms 45
NP-Likeness 1.60

Activity Summary

IC50 9 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BV-2
CHEMBL614781
 IC50 7.05 7.05 90.0 1
Capan-2
CHEMBL1075417
 IC50 7.0 7.0 100.0 1
PC-3
CHEMBL390
 IC50 7.0 6.285 100.0 2
HepG2
CHEMBL395
 IC50 7.0 7.0 100.0 3
PANC-1
CHEMBL614139
 IC50 7.0 7.0 100.0 1
BXPC-3
CHEMBL614530
 IC50 7.0 7.0 100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BV-2 IC50 = 90.0 nM 7.05 Inhibition of LPS-induced nitric oxide production in mouse BV2 cells after 24 hr... 30132670
HepG2 IC50 = 100.0 nM 7.0 Cytotoxicity against human HepG2 cells after 72 hrs by sulforhodamine B assay 30132670
HepG2 IC50 = 100.0 nM 7.0 Antitumor activity against human HepG2 cells incubated for 72 hrs by SRB calorim... 36240545
PC-3 IC50 = 100.0 nM 7.0 Antitumor activity against human PC-3 cells incubated for 72 hrs by SRB calorime... 36240545
PANC-1 IC50 = 100.0 nM 7.0 Antitumor activity against human PANC-1 cells incubated for 48 to 72 hrs by MTS ... 36240545
Capan-2 IC50 = 100.0 nM 7.0 Antitumor activity against human Capan-2 cells incubated for 48 to 72 hrs by MTS... 36240545
BXPC-3 IC50 = 100.0 nM 7.0 Antitumor activity against human BXPC-3 cells incubated for 48 to 72 hrs by MTS ... 36240545
HepG2 IC50 = 100.0 nM 7.0 Antiproliferative activity against human HepG2 cells 36240545
PC-3 IC50 = 2700.0 nM 5.57 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 HepG2 21
30132670 10.1021/acs.jnatprod.8b00203 BV-2 2
36240545 10.1016/j.ejmech.2022.114815 HepG2 2
30132670 10.1021/acs.jnatprod.8b00203 PC-3 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