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Compound Detail

CHEMBL4159587

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CO[C@@H](C(=O)N[C@@H]1CCCCNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4159587
Phase Preclinical
Structure Type MOL
InChI Key KVCNVLOEXZXXRD-HIRHSCEBSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

372.5
MW (Da)
-0.53
ALogP
6
HBA
5
HBD
128.1
PSA (Ų)
0.38
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H32N2O6
MW 372.46
Aromatic Rings 0
Heavy Atoms 26
NP-Likeness 1.13

Activity Summary

IC50 6 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.7 6.7 200.0 1
Lu1
CHEMBL613290
 IC50 6.3 6.3 500.0 1
HepG2
CHEMBL395
 IC50 5.96 5.96 1100.0 1
KB
CHEMBL398
 IC50 5.96 5.96 1100.0 1
HeLa
CHEMBL399
 IC50 5.68 5.68 2100.0 1
HL-60
CHEMBL383
 IC50 5.28 5.28 5300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 200.0 nM 6.7 Cytotoxicity in human MCF7 cells assessed as reduction in cell growth incubated ... 30108762
Lu1 IC50 = 500.0 nM 6.3 Cytotoxicity in human Lu1 cells assessed as reduction in cell growth incubated f... 30108762
KB IC50 = 1100.0 nM 5.96 Cytotoxicity in human KB cells assessed as reduction in cell growth incubated fo... 30108762
HepG2 IC50 = 1100.0 nM 5.96 Cytotoxicity in human HepG2 cells assessed as reduction in cell growth incubated... 30108762
HeLa IC50 = 2100.0 nM 5.68 Cytotoxicity in human HeLa cells assessed as reduction in cell growth incubated ... 30108762
HL-60 IC50 = 5300.0 nM 5.28 Cytotoxicity in human HL60 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