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Compound Detail

CHEMBL101135

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Cc1cn(C/C=C\COC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL101135
Phase Preclinical
Structure Type MOL
InChI Key BHMZJUVAVWRNLN-QXMHVHEDSA-N
4
Targets
12
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

438.5
MW (Da)
4.41
ALogP
4
HBA
1
HBD
64.1
PSA (Ų)
0.33
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H26N2O3
MW 438.53
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.25

Activity Summary

IC50 11 meas. best 6.75
Ki 1 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thymidine kinase, cytosolic
CHEMBL2883
 IC50 6.75 5.4014 180.0 7
Thymidine kinase 2, mitochondrial
CHEMBL4580
 Ki 6.3 6.3 500.0 1
Thymidine kinase 2, mitochondrial
CHEMBL4580
 IC50 5.82 5.82 1500.0 2
Deoxynucleoside kinase
CHEMBL4760
 IC50 5.48 5.48 3300.0 1
Thymidine kinase
CHEMBL1795127
 IC50 4.35 4.35 45000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thymidine kinase, cytosolic IC50 = 180.0 nM 6.75 Inhibitory activity against HSV-1 Thymidine kinase in OST-TK-/HSV-1 TK+ cell lin... 12213066
Thymidine kinase 2, mitochondrial Ki = 500.0 nM 6.3 Inhibition of TK2 17181158
Thymidine kinase, cytosolic IC50 = 1500.0 nM 5.82 Inhibitory concentration on phosphorylation of [methyl-3H]-dTh by human Thymidin... 12941326
Thymidine kinase, cytosolic IC50 = 1500.0 nM 5.82 Inhibitory effect against phosphorylation of [methyl-3H]dThd by Thymidine Kinase... 12213066
Thymidine kinase 2, mitochondrial IC50 = 1500.0 nM 5.82 Inhibition of [3H]methyl dThd phosphorylation by TK2 17181158
Thymidine kinase 2, mitochondrial IC50 = 1500.0 nM 5.82 Inhibition of thymidine kinase 2 20218622
Thymidine kinase, cytosolic IC50 = 2200.0 nM 5.66 Inhibitory activity against HSV-1 Thymidine kinase in OST-TK-/HSV-1 TK+ cell lin... 12213066
Deoxynucleoside kinase IC50 = 3300.0 nM 5.48 Inhibition of [3H]methyl dThd phosphorylation by Drosophila melanogaster dNK 17181158
Thymidine kinase, cytosolic IC50 = 8700.0 nM 5.06 Inhibitory concentration against HSV-1 TK (WT) catalyzed [3H]-GCV phosphorylatio... 12213066
Thymidine kinase, cytosolic IC50 = 45000.0 nM 4.35 Inhibitory concentration on phosphorylation of [methyl-3H]-dTh by HSV-1 Thymidin... 12941326
Thymidine kinase, cytosolic IC50 = 45000.0 nM 4.35 Compound was evaluated for inhibitory effect against phosphorylation of [methyl-... 12213066
Thymidine kinase IC50 = 45000.0 nM 4.35 Inhibition of [3H]methyl dThd phosphorylation by HSV1 TK 17181158

Literature References

PubMed DOI Target Context # Activities
12213066 10.1021/jm011128+ Thymidine kinase, cytosolic 6
12941326 10.1016/s0960-894x(03)00639-5 Thymidine kinase, cytosolic 3
17181158 10.1021/jm0610550 Thymidine kinase 2, mitochondrial 2
17181158 10.1021/jm0610550 Thymidine kinase 1
17181158 10.1021/jm0610550 Deoxynucleoside kinase 1
20218622 10.1021/jm901532h Thymidine kinase 2, mitochondrial 1

Data from ChEMBL 36 via Core Engine