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Compound Detail

CHEMBL3786992

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CNP(=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 CHEMBL3786992
Phase Preclinical
Structure Type MOL
InChI Key RJHVGHBOHBVZOT-CNYAQKSWSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

549.9
MW (Da)
3.36
ALogP
10
HBA
2
HBD
147.2
PSA (Ų)
0.37
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 C21H26ClFN3O9P
MW 549.88
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness 0.08

Activity Summary

IC50 7 meas. best 5.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 5.18 5.18 6550.0 1
143B
CHEMBL614508
 IC50 5.17 5.025 6720.0 2
KB
CHEMBL398
 IC50 5.14 5.14 7280.0 1
HeLa
CHEMBL399
 IC50 5.14 5.14 7270.0 1
MCF7
CHEMBL387
 IC50 5.09 5.09 8180.0 1
ADMET
CHEMBL612558
 IC50 4.91 4.91 12370.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 6550.0 nM 5.18 Cytotoxicity against human HepG2 cells after 72 hrs by SRB assay 27073055
143B IC50 = 6720.0 nM 5.17 Cytotoxicity against human 143B cells after 72 hrs by SRB assay 27073055
KB IC50 = 7280.0 nM 5.14 Cytotoxicity against human KB cells after 72 hrs by SRB assay 27073055
HeLa IC50 = 7270.0 nM 5.14 Cytotoxicity against human HeLa cells after 72 hrs by SRB assay 27073055
MCF7 IC50 = 8180.0 nM 5.09 Cytotoxicity against human MCF7cells after 72 hrs by SRB assay 27073055
ADMET IC50 = 12370.0 nM 4.91 Cytotoxicity against HDF cells after 72 hrs by SRB assay 27073055
143B IC50 = 13100.0 nM 4.88 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 2
27073055 10.1016/j.bmc.2016.04.003 HepG2 1
27073055 10.1016/j.bmc.2016.04.003 MCF7 1
27073055 10.1016/j.bmc.2016.04.003 KB 1
27073055 10.1016/j.bmc.2016.04.003 HeLa 1
27073055 10.1016/j.bmc.2016.04.003 ADMET 1

Data from ChEMBL 36 via Core Engine