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Compound Detail

CHEMBL220459

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Cc1cn(CCCCCCOC(c2ccccc2)(c2ccccc2)c2ccncc2)c(=O)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL220459
Phase Preclinical
Structure Type MOL
InChI Key KFFXNJCFHDAUNV-UHFFFAOYSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

469.6
MW (Da)
4.81
ALogP
5
HBA
1
HBD
77.0
PSA (Ų)
0.32
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H31N3O3
MW 469.59
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.60

Activity Summary

IC50 9 meas. best 7.3
Ki 1 meas. best 6.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 7.3 6.8867 50.0 6
Thymidine kinase 2, mitochondrial
CHEMBL4580
 Ki 6.54 6.54 290.0 1
Thymidine kinase 2, mitochondrial
CHEMBL4580
 IC50 6.33 6.33 470.0 1
Thymidine kinase
CHEMBL1795127
 IC50 5.7 5.7 2000.0 1
Deoxynucleoside kinase
CHEMBL4760
 IC50 5.57 5.57 2700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 50.0 nM 7.3 Cytotoxicity against human OST TK- cells expressing HSV1 TK in presence of 2.5 u... 17181158
ADMET IC50 = 81.0 nM 7.09 Cytotoxicity against human OST TK- cells expressing HSV1 TK in presence of 5 uM ... 17181158
ADMET IC50 = 110.0 nM 6.96 Cytotoxicity against human OST TK- cells expressing HSV1 TK in presence of 10 uM... 17181158
ADMET IC50 = 120.0 nM 6.92 Cytotoxicity against human OST TK- cells expressing HSV1 TK in presence of 2.5 u... 17181158
ADMET IC50 = 240.0 nM 6.62 Cytotoxicity against human OST TK- cells expressing HSV1 TK in presence of 5 uM ... 17181158
Thymidine kinase 2, mitochondrial Ki = 290.0 nM 6.54 Inhibition of TK2 17181158
ADMET IC50 = 370.0 nM 6.43 Cytotoxicity against human OST TK- cells expressing HSV1 TK in presence of 10 uM... 17181158
Thymidine kinase 2, mitochondrial IC50 = 470.0 nM 6.33 Inhibition of [3H]methyl dThd phosphorylation by TK2 17181158
Thymidine kinase IC50 = 2000.0 nM 5.7 Inhibition of [3H]methyl dThd phosphorylation by HSV1 TK 17181158
Deoxynucleoside kinase IC50 = 2700.0 nM 5.57 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 2
17181158 10.1021/jm0610550 Thymidine kinase 1
17181158 10.1021/jm0610550 Deoxynucleoside kinase 1

Data from ChEMBL 36 via Core Engine