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Compound Detail

CHEMBL3786911

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CC(C)(C)OC(=O)O[C@H]1C[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1CO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3786911
Phase Preclinical
Structure Type MOL
InChI Key HPJFEWSCPRPMIZ-IVZWLZJFSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

346.3
MW (Da)
0.28
ALogP
8
HBA
2
HBD
119.8
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H19FN2O7
MW 346.31
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 0.56

Activity Summary

IC50 6 meas. best 4.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
143B
CHEMBL614508
 IC50 4.74 4.535 18030.0 2
HeLa
CHEMBL399
 IC50 4.2 4.2 63530.0 1
MCF7
CHEMBL387
 IC50 4.19 4.19 64210.0 1
KB
CHEMBL398
 IC50 4.12 4.12 75940.0 1
HepG2
CHEMBL395
 IC50 4.09 4.09 80420.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
143B IC50 = 18030.0 nM 4.74 Cytotoxicity against human 143B cells after 72 hrs by SRB assay 27073055
143B IC50 = 47000.0 nM 4.33 Cytotoxicity against human thymidine kinase deficient 143B cells after 72 hrs by... 27073055
HeLa IC50 = 63530.0 nM 4.2 Cytotoxicity against human HeLa cells after 72 hrs by SRB assay 27073055
MCF7 IC50 = 64210.0 nM 4.19 Cytotoxicity against human MCF7cells after 72 hrs by SRB assay 27073055
KB IC50 = 75940.0 nM 4.12 Cytotoxicity against human KB cells after 72 hrs by SRB assay 27073055
HepG2 IC50 = 80420.0 nM 4.09 Cytotoxicity against human HepG2 cells after 72 hrs by SRB assay 27073055

Literature References

PubMed DOI Target Context # Activities
27073055 10.1016/j.bmc.2016.04.003 143B 2
27073055 10.1016/j.bmc.2016.04.003 MCF7 1
27073055 10.1016/j.bmc.2016.04.003 KB 1
27073055 10.1016/j.bmc.2016.04.003 HeLa 1
27073055 10.1016/j.bmc.2016.04.003 HepG2 1
27073055 10.1016/j.bmc.2016.04.003 ADMET 1

Data from ChEMBL 36 via Core Engine