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Compound Detail

CHEMBL4166377

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CO[C@@H](C(=O)N[C@@H]1CC[C@H](O)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4166377
Phase Preclinical
Structure Type MOL
InChI Key FVBBTOIQETYGOA-XSAPKNRCSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

388.5
MW (Da)
-1.56
ALogP
7
HBA
6
HBD
148.3
PSA (Ų)
0.29
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H32N2O7
MW 388.46
Aromatic Rings 0
Heavy Atoms 27
NP-Likeness 1.54

Activity Summary

IC50 4 meas. best 4.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 4.62 4.62 23700.0 1
Lu1
CHEMBL613290
 IC50 4.44 4.44 36300.0 1
MCF7
CHEMBL387
 IC50 4.09 4.09 80400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 23700.0 nM 4.62 Cytotoxicity in human KB cells assessed as reduction in cell growth incubated fo... 30108762
Lu1 IC50 = 36300.0 nM 4.44 Cytotoxicity in human Lu1 cells assessed as reduction in cell growth incubated f... 30108762
MCF7 IC50 = 80400.0 nM 4.09 Cytotoxicity in human MCF7 cells assessed as reduction in cell growth incubated ... 30108762

Literature References

PubMed DOI Target Context # Activities
30108762 10.1039/C6MD00587J KB 1
30108762 10.1039/C6MD00587J Lu1 1
30108762 10.1039/C6MD00587J HepG2 1
30108762 10.1039/C6MD00587J MCF7 1
30108762 10.1039/C6MD00587J HL-60 1
30108762 10.1039/C6MD00587J HeLa 1

Data from ChEMBL 36 via Core Engine