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Compound Detail

CHEMBL1206141

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CCN(CC)c1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)C(Br)(Br)P(=O)(O)O)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1206141
Phase Preclinical
Structure Type MOL
InChI Key ILXFKEOLRYLPJG-IDTAVKCVSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

719.1
MW (Da)
1.19
ALogP
13
HBA
6
HBD
247.1
PSA (Ų)
0.14
QED
3
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H24Br2N5O12P3
MW 719.11
Aromatic Rings 2
Heavy Atoms 37
NP-Likeness 0.57

Activity Summary

Ki 8 meas. best 6.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5'-nucleotidase
CHEMBL5957
 Ki 6.35 6.35 451.0 1
Ectonucleoside triphosphate diphosphohydrolase 1
CHEMBL5722
 Ki 4.96 4.96 11000.0 1
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1
CHEMBL5925
 Ki 4.92 4.92 12000.0 5
Ectonucleoside triphosphate diphosphohydrolase 3
CHEMBL5897
 Ki 4.75 4.75 18000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5'-nucleotidase Ki = 451.0 nM 6.35 Binding affinity to recombinant human CD73 expressed in Sf9 cells preincubated f... 36599229
Ectonucleoside triphosphate diphosphohydrolase 1 Ki = 11000.0 nM 4.96 Competitive inhibition of human CD39 using ATP as substrate preincubated for 3 m... 32786396
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 Ki = 12000.0 nM 4.92 Competitive inhibition of human NPP1 transfected in HEK293 cells using p-Nph-5'-... 27265686
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 Ki = 12000.0 nM 4.92 Competitive-inhibition of recombinant human NPP1 expressed in HEK293 cell membra... 30108800
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 Ki = 12000.0 nM 4.92 Competitive inhibition of human NPP1 using pnp-TMP as substrate preincubated for... 32786396
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 Ki = 12000.0 nM 4.92 Competitive inhibition of human ENPP1 transfected in HEK293T cells using pnp-TMP... 38359537
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 Ki = 12000.0 nM 4.92 Binding affinity to ENPP1 (unknown origin) assessed as inhibition constant 38432057
Ectonucleoside triphosphate diphosphohydrolase 3 Ki = 18000.0 nM 4.75 Competitive inhibition of human NTPDase3 using ATP as substrate preincubated for... 32786396

Literature References

PubMed DOI Target Context # Activities
27265686 10.1016/j.bmc.2016.05.046 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 1
30108800 10.1039/C7MD00015D Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 1
32786396 10.1021/acs.jmedchem.0c01044 Ectonucleoside triphosphate diphosphohydrolase 1 1
32786396 10.1021/acs.jmedchem.0c01044 Ectonucleoside triphosphate diphosphohydrolase 3 1
32786396 10.1021/acs.jmedchem.0c01044 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 1
36599229 10.1016/j.ejmech.2022.115052 5'-nucleotidase 1
38359537 10.1016/j.ejmech.2024.116211 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 1
38432057 10.1016/j.ejmech.2024.116286 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 1

Data from ChEMBL 36 via Core Engine