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Compound Detail

CHEMBL4203754

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CO[C@H]1/C=C/C=C/C=C/C[C@H](OC(=O)[C@@H](C)NC(=O)C(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 CHEMBL4203754
Phase Preclinical
Structure Type MOL
InChI Key KPTPBSALIDLRFH-UMHDIFAFSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

582.7
MW (Da)
4.76
ALogP
7
HBA
4
HBD
134.2
PSA (Ų)
0.29
QED
1
Ro5 Violations
5
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 1.63

Activity Summary

IC50 3 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 6.4 6.4 400.0 1
BV-2
CHEMBL614781
 IC50 5.54 5.54 2900.0 1
PC-3
CHEMBL390
 IC50 5.36 5.36 4400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 400.0 nM 6.4 Cytotoxicity against human HepG2 cells after 72 hrs by sulforhodamine B assay 30132670
BV-2 IC50 = 2900.0 nM 5.54 Inhibition of LPS-induced nitric oxide production in mouse BV2 cells after 24 hr... 30132670
PC-3 IC50 = 4400.0 nM 5.36 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