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Compound Detail

CHEMBL3785842

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COC(=O)[C@H](C)NP(=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 CHEMBL3785842
Phase Preclinical
Structure Type MOL
InChI Key VLMPFQKOAJPLEM-GUMNFUNSSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

521.8
MW (Da)
1.33
ALogP
10
HBA
3
HBD
158.2
PSA (Ų)
0.32
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22ClFN3O9P
MW 521.82
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness 0.02

Activity Summary

IC50 7 meas. best 5.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 5.39 5.39 4110.0 1
143B
CHEMBL614508
 IC50 5.39 5.225 4030.0 2
KB
CHEMBL398
 IC50 5.38 5.38 4220.0 1
MCF7
CHEMBL387
 IC50 5.34 5.34 4540.0 1
HepG2
CHEMBL395
 IC50 5.18 5.18 6650.0 1
ADMET
CHEMBL612558
 IC50 4.73 4.73 18440.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 4110.0 nM 5.39 Cytotoxicity against human HeLa cells after 72 hrs by SRB assay 27073055
143B IC50 = 4030.0 nM 5.39 Cytotoxicity against human 143B cells after 72 hrs by SRB assay 27073055
KB IC50 = 4220.0 nM 5.38 Cytotoxicity against human KB cells after 72 hrs by SRB assay 27073055
MCF7 IC50 = 4540.0 nM 5.34 Cytotoxicity against human MCF7cells after 72 hrs by SRB assay 27073055
HepG2 IC50 = 6650.0 nM 5.18 Cytotoxicity against human HepG2 cells after 72 hrs by SRB assay 27073055
143B IC50 = 8670.0 nM 5.06 Cytotoxicity against human thymidine kinase deficient 143B cells after 72 hrs by... 27073055
ADMET IC50 = 18440.0 nM 4.73 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 3
27073055 10.1016/j.bmc.2016.04.003 MCF7 2
27073055 10.1016/j.bmc.2016.04.003 HeLa 2
27073055 10.1016/j.bmc.2016.04.003 HepG2 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