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Compound Detail

CHEMBL3787087

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CNP(=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 CHEMBL3787087
Phase Preclinical
Structure Type MOL
InChI Key JRJLTNUYQIAALX-XDBDKROASA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

449.8
MW (Da)
1.40
ALogP
8
HBA
3
HBD
131.9
PSA (Ų)
0.54
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H18ClFN3O7P
MW 449.76
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.01

Activity Summary

IC50 7 meas. best 5.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
143B
CHEMBL614508
 IC50 5.67 5.285 2120.0 2
MCF7
CHEMBL387
 IC50 5.35 5.35 4440.0 1
KB
CHEMBL398
 IC50 5.35 5.35 4450.0 1
HeLa
CHEMBL399
 IC50 5.24 5.24 5780.0 1
HepG2
CHEMBL395
 IC50 5.03 5.03 9340.0 1
ADMET
CHEMBL612558
 IC50 4.93 4.93 11830.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
143B IC50 = 2120.0 nM 5.67 Cytotoxicity against human 143B cells after 72 hrs by SRB assay 27073055
MCF7 IC50 = 4440.0 nM 5.35 Cytotoxicity against human MCF7cells after 72 hrs by SRB assay 27073055
KB IC50 = 4450.0 nM 5.35 Cytotoxicity against human KB cells after 72 hrs by SRB assay 27073055
HeLa IC50 = 5780.0 nM 5.24 Cytotoxicity against human HeLa cells after 72 hrs by SRB assay 27073055
HepG2 IC50 = 9340.0 nM 5.03 Cytotoxicity against human HepG2 cells after 72 hrs by SRB assay 27073055
ADMET IC50 = 11830.0 nM 4.93 Cytotoxicity against HDF cells after 72 hrs by SRB assay 27073055
143B IC50 = 12720.0 nM 4.9 Cytotoxicity against human thymidine kinase deficient 143B cells after 72 hrs by... 27073055

Literature References

PubMed DOI Target Context # Activities
27073055 10.1016/j.bmc.2016.04.003 143B 3
27073055 10.1016/j.bmc.2016.04.003 MCF7 2
27073055 10.1016/j.bmc.2016.04.003 HepG2 2
27073055 10.1016/j.bmc.2016.04.003 HeLa 2
27073055 10.1016/j.bmc.2016.04.003 KB 1
27073055 10.1016/j.bmc.2016.04.003 ADMET 1
27073055 10.1016/j.bmc.2016.04.003 Unchecked 1

Data from ChEMBL 36 via Core Engine