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Compound Detail

CHEMBL3787574

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C#CCNP(=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O)Oc1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3787574
Phase Preclinical
Structure Type MOL
InChI Key TTZCSSZPDVIHDA-AXWAUASUSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

473.8
MW (Da)
1.40
ALogP
8
HBA
3
HBD
131.9
PSA (Ų)
0.39
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18ClFN3O7P
MW 473.78
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.16

Activity Summary

IC50 7 meas. best 5.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
143B
CHEMBL614508
 IC50 5.44 5.425 3610.0 2
HeLa
CHEMBL399
 IC50 4.98 4.98 10550.0 1
MCF7
CHEMBL387
 IC50 4.92 4.92 12030.0 1
HepG2
CHEMBL395
 IC50 4.61 4.61 24480.0 1
KB
CHEMBL398
 IC50 4.6 4.6 25330.0 1
ADMET
CHEMBL612558
 IC50 4.51 4.51 31020.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
143B IC50 = 3610.0 nM 5.44 Cytotoxicity against human 143B cells after 72 hrs by SRB assay 27073055
143B IC50 = 3900.0 nM 5.41 Cytotoxicity against human thymidine kinase deficient 143B cells after 72 hrs by... 27073055
HeLa IC50 = 10550.0 nM 4.98 Cytotoxicity against human HeLa cells after 72 hrs by SRB assay 27073055
MCF7 IC50 = 12030.0 nM 4.92 Cytotoxicity against human MCF7cells after 72 hrs by SRB assay 27073055
HepG2 IC50 = 24480.0 nM 4.61 Cytotoxicity against human HepG2 cells after 72 hrs by SRB assay 27073055
KB IC50 = 25330.0 nM 4.6 Cytotoxicity against human KB cells after 72 hrs by SRB assay 27073055
ADMET IC50 = 31020.0 nM 4.51 Cytotoxicity against HDF 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 HepG2 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 ADMET 1

Data from ChEMBL 36 via Core Engine