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Compound Detail

CHEMBL3785172

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O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(NCC(F)(F)F)Oc3ccc(Cl)cc3)O2)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3785172
Phase Preclinical
Structure Type MOL
InChI Key DJPKVMBHUQIYEE-MBOLZCGRSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

517.8
MW (Da)
2.33
ALogP
8
HBA
3
HBD
131.9
PSA (Ų)
0.36
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17ClF4N3O7P
MW 517.76
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.21

Activity Summary

IC50 7 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
143B
CHEMBL614508
 IC50 5.75 5.675 1800.0 2
MCF7
CHEMBL387
 IC50 5.74 5.74 1820.0 1
KB
CHEMBL398
 IC50 5.71 5.71 1930.0 1
HeLa
CHEMBL399
 IC50 5.51 5.51 3090.0 1
HepG2
CHEMBL395
 IC50 5.46 5.46 3480.0 1
ADMET
CHEMBL612558
 IC50 5.38 5.38 4190.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
143B IC50 = 1800.0 nM 5.75 Cytotoxicity against human 143B cells after 72 hrs by SRB assay 27073055
MCF7 IC50 = 1820.0 nM 5.74 Cytotoxicity against human MCF7cells after 72 hrs by SRB assay 27073055
KB IC50 = 1930.0 nM 5.71 Cytotoxicity against human KB cells after 72 hrs by SRB assay 27073055
143B IC50 = 2510.0 nM 5.6 Cytotoxicity against human thymidine kinase deficient 143B cells after 72 hrs by... 27073055
HeLa IC50 = 3090.0 nM 5.51 Cytotoxicity against human HeLa cells after 72 hrs by SRB assay 27073055
HepG2 IC50 = 3480.0 nM 5.46 Cytotoxicity against human HepG2 cells after 72 hrs by SRB assay 27073055
ADMET IC50 = 4190.0 nM 5.38 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