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Compound Detail

CHEMBL447827

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COc1ccc(C(c2ccc(C(C)C)cc(=O)c2O)c2ccc(C(C)C)cc(=O)c2O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL447827
Phase Preclinical
Structure Type MOL
InChI Key KJBKAXSFVVQFNC-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

446.5
MW (Da)
5.25
ALogP
5
HBA
2
HBD
83.8
PSA (Ų)
0.54
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H30O5
MW 446.54
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness 0.14

Activity Summary

IC50 2 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
FM3A
CHEMBL614297
 IC50 6.4 6.4 400.0 1
ADMET
CHEMBL612558
 IC50 5.96 5.96 1100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
FM3A IC50 = 400.0 nM 6.4 Inhibit growth of FM3A cells by 50% 1732542
ADMET IC50 = 1100.0 nM 5.96 Inhibit growth of KB cells by 50% 1732542

Literature References

PubMed DOI Target Context # Activities
3806570 10.1021/jm00157a014 P388 4
3116257 10.1021/jm00393a035 Mus musculus 3
1732542 10.1021/jm00080a010 P388 3
6502608 10.1021/jm00378a041 Mus musculus 3
3806588 10.1021/jm00384a020 P388 3
4020825 10.1021/jm00146a009 Mus musculus 3
3599030 10.1021/jm00390a022 P388 3
1732542 10.1021/jm00080a010 FM3A 2
6502608 10.1021/jm00378a041 KB 2
4020825 10.1021/jm00146a009 ADMET 2
3116257 10.1021/jm00393a035 ADMET 1
1732542 10.1021/jm00080a010 ADMET 1
3806570 10.1021/jm00157a014 ADMET 1
3599030 10.1021/jm00390a022 ADMET 1

Data from ChEMBL 36 via Core Engine