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Compound Detail

CHEMBL5189338

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CC(/C=C/[C@H]1O[C@H](C)C[C@@]2(CO2)[C@@H]1O)=C\C[C@@H]1O[C@H](C)[C@H](NC(=O)/C=C\[C@H](C)NC(=O)N(C)C)C[C@@H]1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5189338
Phase Preclinical
Structure Type MOL
InChI Key IPTCDASTQLZPPA-RKGLNNGISA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

519.7
MW (Da)
2.70
ALogP
6
HBA
3
HBD
112.7
PSA (Ų)
0.26
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H45N3O6
MW 519.68
Aromatic Rings 0
Heavy Atoms 37
NP-Likeness 1.91

Activity Summary

IC50 2 meas. best 9.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEK-293T
CHEMBL3706568
 IC50 9.55 9.55 0.3 1
MES-SA
CHEMBL614343
 IC50 8.71 8.71 2.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEK-293T IC50 = 0.28 nM 9.55 Cytotoxicity against HEK293T cells assessed as inhibition in cell growth 33974423
MES-SA IC50 = 1.97 nM 8.71 Cytotoxicity against human MES-SA cells assessed as inhibition in cell growth 33974423

Literature References

PubMed DOI Target Context # Activities
33974423 10.1021/acs.jnatprod.1c00100 MES-SA/Dx5 1
33974423 10.1021/acs.jnatprod.1c00100 MES-SA 1
33974423 10.1021/acs.jnatprod.1c00100 HEK-293T 1

Data from ChEMBL 36 via Core Engine