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Compound Detail

CHEMBL1760029

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CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(COC)c(O)ccc3nc2-1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1760029
Phase Preclinical
Structure Type MOL
InChI Key HRAITKQCQIJSEK-QFIPXVFZSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

408.4
MW (Da)
1.93
ALogP
8
HBA
2
HBD
110.9
PSA (Ų)
0.50
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20N2O6
MW 408.41
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness 1.11

Activity Summary

IC50 3 meas. best 4.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 4.6 4.6 25367.0 1
HepG2
CHEMBL395
 IC50 4.04 4.04 92071.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 25367.0 nM 4.6 Antitumor activity against human KB cells by WST-1 assay 21414778
HepG2 IC50 = 92071.0 nM 4.04 Antitumor activity against human HepG2 cells by WST-1 assay 21414778

Literature References

PubMed DOI Target Context # Activities
21414778 10.1016/j.bmcl.2011.02.080 KB 1
21414778 10.1016/j.bmcl.2011.02.080 HepG2 1
21414778 10.1016/j.bmcl.2011.02.080 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine