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Compound Detail

CHEMBL4217449

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CCC(C)C(=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 CHEMBL4217449
Phase Preclinical
Structure Type MOL
InChI Key UCWPFJPJRPFKOD-AVIGUANOSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

596.8
MW (Da)
5.15
ALogP
7
HBA
4
HBD
134.2
PSA (Ų)
0.26
QED
2
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 C34H48N2O7
MW 596.77
Aromatic Rings 1
Heavy Atoms 43
NP-Likeness 1.67

Activity Summary

IC50 3 meas. best 6.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BV-2
CHEMBL614781
 IC50 6.32 6.32 480.0 1
HepG2
CHEMBL395
 IC50 6.3 6.3 500.0 1
PC-3
CHEMBL390
 IC50 5.58 5.58 2600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BV-2 IC50 = 480.0 nM 6.32 Inhibition of LPS-induced nitric oxide production in mouse BV2 cells after 24 hr... 30132670
HepG2 IC50 = 500.0 nM 6.3 Cytotoxicity against human HepG2 cells after 72 hrs by sulforhodamine B assay 30132670
PC-3 IC50 = 2600.0 nM 5.58 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

Data from ChEMBL 36 via Core Engine