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Compound Detail

CHEMBL2179338

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COC(=O)N[C@H]1C[C@@H](c2cccc(F)c2)[C@]2(c3ccc(Cl)cc3)Oc3cc(OC)cc(OC)c3[C@]12O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2179338
Phase Preclinical
Structure Type MOL
InChI Key BRQYDEUIFACDDZ-MNUJBRLQSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

514.0
MW (Da)
4.88
ALogP
6
HBA
2
HBD
86.2
PSA (Ų)
0.51
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H25ClFNO6
MW 513.95
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness 0.54

Activity Summary

IC50 3 meas. best 7.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 7.42 7.42 38.0 1
KB
CHEMBL398
 IC50 7.3 7.3 50.0 1
HL-60
CHEMBL383
 IC50 7.15 7.15 71.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 38.0 nM 7.42 Cytotoxicity against human HCT116 cells incubated for 72 hrs by MTS assay 23072299
KB IC50 = 50.0 nM 7.3 Cytotoxicity against human KB cells incubated for 72 hrs by MTS assay 23072299
HL-60 IC50 = 71.0 nM 7.15 Cytotoxicity against human HL60 cells incubated for 72 hrs by MTS assay 23072299

Literature References

PubMed DOI Target Context # Activities
23072299 10.1021/jm301201z NON-PROTEIN TARGET 1
23072299 10.1021/jm301201z HCT-116 1
23072299 10.1021/jm301201z KB 1
23072299 10.1021/jm301201z HL-60 1
23072299 10.1021/jm301201z H9c2 1

Data from ChEMBL 36 via Core Engine