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Compound Detail

CHEMBL5083935

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CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5083935
Phase Preclinical
Structure Type MOL
InChI Key IDIHZLQYTCQIDY-CKYFFXLPSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

395.3
MW (Da)
1.01
ALogP
8
HBA
3
HBD
122.9
PSA (Ų)
0.59
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H20F3N3O6
MW 395.33
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness 0.38

Activity Summary

IC50 2 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KG-1
CHEMBL612264
 IC50 6.89 6.89 130.0 1
HCT-116
CHEMBL394
 IC50 6.43 6.43 370.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KG-1 IC50 = 130.0 nM 6.89 Antiproliferative activity against human KG-1 cells assessed as reduction in cel... 35300092
HCT-116 IC50 = 370.0 nM 6.43 Antiproliferative activity against human HCT-116 cells assessed as reduction in ... 35300092

Literature References

PubMed DOI Target Context # Activities
35300092 10.1021/acsmedchemlett.1c00565 HCT-116 2
35300092 10.1021/acsmedchemlett.1c00565 KG-1 1
35300092 10.1021/acsmedchemlett.1c00565 ADMET 1

Data from ChEMBL 36 via Core Engine