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Compound Detail

CHEMBL3786607

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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]1OC(=O)OC(C)(C)C)Oc1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3786607
Phase Preclinical
Structure Type MOL
InChI Key RAXKRCXZBNDHSH-DFXCNVCASA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

621.9
MW (Da)
3.29
ALogP
12
HBA
2
HBD
173.5
PSA (Ų)
0.29
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H30ClFN3O11P
MW 621.94
Aromatic Rings 2
Heavy Atoms 41
NP-Likeness 0.09

Activity Summary

IC50 7 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
143B
CHEMBL614508
 IC50 5.82 5.665 1510.0 2
KB
CHEMBL398
 IC50 5.81 5.81 1540.0 1
HeLa
CHEMBL399
 IC50 5.78 5.78 1650.0 1
MCF7
CHEMBL387
 IC50 5.59 5.59 2560.0 1
HepG2
CHEMBL395
 IC50 5.46 5.46 3470.0 1
ADMET
CHEMBL612558
 IC50 5.21 5.21 6210.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
143B IC50 = 1510.0 nM 5.82 Cytotoxicity against human 143B cells after 72 hrs by SRB assay 27073055
KB IC50 = 1540.0 nM 5.81 Cytotoxicity against human KB cells after 72 hrs by SRB assay 27073055
HeLa IC50 = 1650.0 nM 5.78 Cytotoxicity against human HeLa cells after 72 hrs by SRB assay 27073055
MCF7 IC50 = 2560.0 nM 5.59 Cytotoxicity against human MCF7cells after 72 hrs by SRB assay 27073055
143B IC50 = 3070.0 nM 5.51 Cytotoxicity against human thymidine kinase deficient 143B cells after 72 hrs by... 27073055
HepG2 IC50 = 3470.0 nM 5.46 Cytotoxicity against human HepG2 cells after 72 hrs by SRB assay 27073055
ADMET IC50 = 6210.0 nM 5.21 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 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