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Compound Detail

CHEMBL2032212

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COc1ccc([C@@H]2[C@H](O)C(=O)N2c2cc(OC)cc(OC)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2032212
Phase Preclinical
Structure Type MOL
InChI Key KKXKFSUNACANKR-SJORKVTESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

329.4
MW (Da)
2.16
ALogP
5
HBA
1
HBD
68.2
PSA (Ų)
0.85
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19NO5
MW 329.35
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.05

Activity Summary

IC50 1 meas. best 6.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.9 6.9 124.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 124.6 nM 6.9 Antiproliferative activity in human HuTu 80 cells assessed as cell viability aft... 22329561

Literature References

PubMed DOI Target Context # Activities
22329561 10.1021/jm201344a HeLa 1
22329561 10.1021/jm201344a NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine