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Compound Detail

CHEMBL216998

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Cc1cn(CCCCCCOC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL216998
Phase Preclinical
Structure Type MOL
InChI Key POQKPOUSJVGFHD-UHFFFAOYSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

468.6
MW (Da)
5.41
ALogP
4
HBA
1
HBD
64.1
PSA (Ų)
0.24
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H32N2O3
MW 468.60
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.46

Activity Summary

IC50 9 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 7.75 7.2833 18.0 6
Thymidine kinase 2, mitochondrial
CHEMBL4580
 IC50 6.3 6.3 500.0 1
Thymidine kinase
CHEMBL1795127
 IC50 5.43 5.43 3700.0 1
Deoxynucleoside kinase
CHEMBL4760
 IC50 4.77 4.77 17000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 18.0 nM 7.75 Cytotoxicity against human OST TK- cells expressing HSV1 TK in presence of 2.5 u... 17181158
ADMET IC50 = 33.0 nM 7.48 Cytotoxicity against human OST TK- cells expressing HSV1 TK in presence of 5 uM ... 17181158
ADMET IC50 = 41.0 nM 7.39 Cytotoxicity against human OST TK- cells expressing HSV1 TK in presence of 10 uM... 17181158
ADMET IC50 = 55.0 nM 7.26 Cytotoxicity against human OST TK- cells expressing HSV1 TK in presence of 2.5 u... 17181158
ADMET IC50 = 100.0 nM 7.0 Cytotoxicity against human OST TK- cells expressing HSV1 TK in presence of 5 uM ... 17181158
ADMET IC50 = 150.0 nM 6.82 Cytotoxicity against human OST TK- cells expressing HSV1 TK in presence of 10 uM... 17181158
Thymidine kinase 2, mitochondrial IC50 = 500.0 nM 6.3 Inhibition of [3H]methyl dThd phosphorylation by TK2 17181158
Thymidine kinase IC50 = 3700.0 nM 5.43 Inhibition of [3H]methyl dThd phosphorylation by HSV1 TK 17181158
Deoxynucleoside kinase IC50 = 17000.0 nM 4.77 Inhibition of [3H]methyl dThd phosphorylation by Drosophila melanogaster dNK 17181158

Literature References

PubMed DOI Target Context # Activities
17181158 10.1021/jm0610550 ADMET 6
17181158 10.1021/jm0610550 Thymidine kinase 2, mitochondrial 1
17181158 10.1021/jm0610550 Thymidine kinase 1
17181158 10.1021/jm0610550 Deoxynucleoside kinase 1

Data from ChEMBL 36 via Core Engine