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Compound Detail

CHEMBL95224

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COc1ccc2c(c1)[C@@H]1O[C@@H]1Cc1cc(OC)c(OC)c(OC)c1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL95224
Phase Preclinical
Structure Type MOL
InChI Key RQXHJSQFAREWIS-WBVHZDCISA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

328.4
MW (Da)
3.38
ALogP
5
HBA
0
HBD
49.5
PSA (Ų)
0.81
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20O5
MW 328.36
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 1.17

Activity Summary

IC50 3 meas. best 7.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 7.21 7.21 62.0 2
1A9
CHEMBL614075
 IC50 7.09 7.09 82.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 62.0 nM 7.21 The compound was tested for its cytotoxic concentration required to inhibit the ... 12270161
KB IC50 = 62.0 nM 7.21 The compound was tested for its cytotoxic concentration required to inhibit the ... 12270161
1A9 IC50 = 82.0 nM 7.09 Cytotoxicity against ovarian cancer cell line (1A-9) of humans was determined 12270161

Literature References

PubMed DOI Target Context # Activities
12270161 10.1016/s0960-894x(02)00635-2 KB 2
12270161 10.1016/s0960-894x(02)00635-2 A9 2
12270161 10.1016/s0960-894x(02)00635-2 1A9 1

Data from ChEMBL 36 via Core Engine