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Compound Detail

CHEMBL2111285

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CCOC1N([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC(=O)C1(C)Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2111285
Phase Preclinical
Structure Type MOL
InChI Key BMLVQJNITGJOAB-IDPSTWFOSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

367.2
MW (Da)
-0.48
ALogP
6
HBA
3
HBD
108.3
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H19BrN2O6
MW 367.20
Aromatic Rings 0
Heavy Atoms 21
NP-Likeness 0.96

Activity Summary

Ki 8 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thymidine kinase, cytosolic
CHEMBL4022
 Ki 5.7 5.3567 2000.0 3
Thymidine kinase 2
CHEMBL5489
 Ki 4.96 4.96 11000.0 1
Thymidine kinase, cytosolic
CHEMBL2618
 Ki 4.62 4.62 24000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thymidine kinase, cytosolic Ki = 2000.0 nM 5.7 Competitive inhibition against rat cytoplasmic Thymidine kinase 7097717
Thymidine kinase, cytosolic Ki = 3900.0 nM 5.41 Competitive inhibition against rat cytoplasmic Thymidine kinase 7097717
Thymidine kinase 2 Ki = 11000.0 nM 4.96 Competitive inhibition against rat mitochondrial thymidine kinase 7097717
Thymidine kinase, cytosolic Ki = 11000.0 nM 4.96 Competitive inhibition against rat mitochondrial thymidine kinase 7097717
Thymidine kinase, cytosolic Ki = 24000.0 nM 4.62 Competitive inhibition of thymidine kinase in mouse Ehrlich's ascites cells 458818
Thymidine kinase, cytosolic Ki = 24000.0 nM 4.62 Competitive inhibition of thymidine kinase in mouse Ehrlich's ascites cells 458818

Literature References

PubMed DOI Target Context # Activities
7097717 10.1021/jm00348a007 Thymidine kinase, cytosolic 5
395303 10.1021/jm00198a017 Unchecked 5
458818 10.1021/jm00192a005 Thymidine kinase, cytosolic 4
7097717 10.1021/jm00348a007 Thymidine kinase 2 3
7097717 10.1021/jm00348a007 Unchecked 2

Data from ChEMBL 36 via Core Engine