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Compound Detail

CHEMBL21845

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COc1ccc(C(c2ccc(C(C)C)cc(OC)c2=O)c2ccc(C(C)C)cc(OC)c2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL21845
Phase Preclinical
Structure Type MOL
InChI Key WJFOTWNIPNNKTM-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

474.6
MW (Da)
5.86
ALogP
5
HBA
0
HBD
61.8
PSA (Ų)
0.41
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H34O5
MW 474.60
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.02

Activity Summary

IC50 2 meas. best 4.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
FM3A
CHEMBL614297
 IC50 4.85 4.85 14100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
FM3A IC50 = 14100.0 nM 4.85 Inhibit growth of FM3A cells by 50% 1732542

Literature References

PubMed DOI Target Context # Activities
1732542 10.1021/jm00080a010 FM3A 2
1732542 10.1021/jm00080a010 ADMET 1
1732542 10.1021/jm00080a010 P388 1
3599030 10.1021/jm00390a022 ADMET 1
3599030 10.1021/jm00390a022 P388 1

Data from ChEMBL 36 via Core Engine