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Compound Detail

CHEMBL3786773

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

Basic Information

ChEMBL ID CHEMBL3786773
Phase Preclinical
Structure Type MOL
InChI Key ODRNAMFXHKJSQI-MYQIQNJESA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

573.9
MW (Da)
3.36
ALogP
10
HBA
2
HBD
147.2
PSA (Ų)
0.26
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 C23H26ClFN3O9P
MW 573.90
Aromatic Rings 2
Heavy Atoms 38
NP-Likeness -0.07

Activity Summary

IC50 7 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
143B
CHEMBL614508
 IC50 5.52 5.48 3020.0 2
HepG2
CHEMBL395
 IC50 5.44 5.44 3660.0 1
KB
CHEMBL398
 IC50 5.36 5.36 4370.0 1
HeLa
CHEMBL399
 IC50 5.36 5.36 4360.0 1
MCF7
CHEMBL387
 IC50 5.33 5.33 4710.0 1
ADMET
CHEMBL612558
 IC50 5.14 5.14 7210.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
143B IC50 = 3020.0 nM 5.52 Cytotoxicity against human 143B cells after 72 hrs by SRB assay 27073055
HepG2 IC50 = 3660.0 nM 5.44 Cytotoxicity against human HepG2 cells after 72 hrs by SRB assay 27073055
143B IC50 = 3620.0 nM 5.44 Cytotoxicity against human thymidine kinase deficient 143B cells after 72 hrs by... 27073055
KB IC50 = 4370.0 nM 5.36 Cytotoxicity against human KB cells after 72 hrs by SRB assay 27073055
HeLa IC50 = 4360.0 nM 5.36 Cytotoxicity against human HeLa cells after 72 hrs by SRB assay 27073055
MCF7 IC50 = 4710.0 nM 5.33 Cytotoxicity against human MCF7cells after 72 hrs by SRB assay 27073055
ADMET IC50 = 7210.0 nM 5.14 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 HepG2 2
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 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