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Compound Detail

CHEMBL2179337

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

Basic Information

ChEMBL ID CHEMBL2179337
Phase Preclinical
Structure Type MOL
InChI Key QCKWIAIFJDRBOV-TXSIRGRGSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

527.0
MW (Da)
4.80
ALogP
5
HBA
2
HBD
80.3
PSA (Ų)
0.50
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 C28H28ClFN2O5
MW 526.99
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness 0.38

Activity Summary

IC50 3 meas. best 8.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 8.72 8.72 1.9 1
KB
CHEMBL398
 IC50 8.68 8.68 2.1 1
HL-60
CHEMBL383
 IC50 8.49 8.49 3.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 1.9 nM 8.72 Cytotoxicity against human HCT116 cells incubated for 72 hrs by MTS assay 23072299
KB IC50 = 2.1 nM 8.68 Cytotoxicity against human KB cells incubated for 72 hrs by MTS assay 23072299
HL-60 IC50 = 3.2 nM 8.49 Cytotoxicity against human HL60 cells incubated for 72 hrs by MTS assay 23072299

Literature References

PubMed DOI Target Context # Activities
23072299 10.1021/jm301201z H9c2 2
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

Data from ChEMBL 36 via Core Engine