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Compound Detail

CHEMBL2179335

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COc1cc(OC)c2c(c1)O[C@@]1(c3ccc(Br)cc3)[C@H](c3cccc(F)c3)C[C@H](NC(N)=O)[C@@]21O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2179335
Phase Preclinical
Structure Type MOL
InChI Key COXCUSIMDYWIIS-NQCABUFKSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

543.4
MW (Da)
4.31
ALogP
5
HBA
3
HBD
103.0
PSA (Ų)
0.45
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 C26H24BrFN2O5
MW 543.39
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness 0.63

Activity Summary

IC50 3 meas. best 8.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 8.68 8.68 2.1 1
KB
CHEMBL398
 IC50 8.54 8.54 2.9 1
HL-60
CHEMBL383
 IC50 8.48 8.48 3.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 2.1 nM 8.68 Cytotoxicity against human HCT116 cells incubated for 72 hrs by MTS assay 23072299
KB IC50 = 2.9 nM 8.54 Cytotoxicity against human KB cells incubated for 72 hrs by MTS assay 23072299
HL-60 IC50 = 3.3 nM 8.48 Cytotoxicity against human HL60 cells incubated for 72 hrs by MTS assay 23072299

Literature References

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

Data from ChEMBL 36 via Core Engine