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Compound Detail

CHEMBL451746

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COc1cccc(/C=C2\COc3ccccc3C2=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL451746
Phase Preclinical
Structure Type MOL
InChI Key KINCTXZFCJAUIZ-UKTHLTGXSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

266.3
MW (Da)
3.35
ALogP
3
HBA
0
HBD
35.5
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14O3
MW 266.30
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.15

Activity Summary

IC50 3 meas. best 5.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.11 5.11 7720.0 1
CCRF-CEM
CHEMBL382
 IC50 5.09 5.09 8050.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 7720.0 nM 5.11 Cytotoxicity against human Molt 4/C8 cells after 72 hrs 17692998
CCRF-CEM IC50 = 8050.0 nM 5.09 Cytotoxicity against human CEM cells after 72 hrs 17692998

Literature References

PubMed DOI Target Context # Activities
17692998 10.1016/j.ejmech.2007.06.017 ADMET 3
- 10.1007/s00044-012-0058-2 MVLN 3
17692998 10.1016/j.ejmech.2007.06.017 NON-PROTEIN TARGET 1
17692998 10.1016/j.ejmech.2007.06.017 CCRF-CEM 1
17692998 10.1016/j.ejmech.2007.06.017 L1210 1
17692998 10.1016/j.ejmech.2007.06.017 HSC-2 1
17692998 10.1016/j.ejmech.2007.06.017 HSC-3 1
17692998 10.1016/j.ejmech.2007.06.017 HSC-4 1
17692998 10.1016/j.ejmech.2007.06.017 HL-60 1
17692998 10.1016/j.ejmech.2007.06.017 Mus musculus 1
- 10.1007/s00044-012-0058-2 Estrogen receptor 1

Data from ChEMBL 36 via Core Engine