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Compound Detail

CHEMBL471144

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Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL471144
Phase Preclinical
Structure Type MOL
InChI Key GNZLUJQJDPRUTD-KQYNXXCUSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

346.3
MW (Da)
-2.75
ALogP
11
HBA
4
HBD
188.7
PSA (Ų)
0.45
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C10H14N6O6S
MW 346.33
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.81

Activity Summary

Ki 7 meas. best 5.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL318
 Ki 5.99 5.99 1030.0 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 5.51 5.51 3100.0 1
Carbonic anhydrase 2
CHEMBL205
 Ki 5.47 5.47 3410.0 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 5.35 5.35 4450.0 1
Adenosine receptor A2a
CHEMBL302
 Ki 5.3 5.3 5000.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 5.2 5.2 6350.0 1
Adenosine receptor A3
CHEMBL3360
 Ki 4.96 4.96 11000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 1030.0 nM 5.99 Binding affinity to adenosine A1 receptor in rat brain membranes by measuring di... 7707320
Carbonic anhydrase 9 Ki = 3100.0 nM 5.51 Inhibition of recombinant human CA9 expressed in Escherichia coli assessed as re... 29685656
Carbonic anhydrase 2 Ki = 3410.0 nM 5.47 Inhibition of recombinant human CA2 expressed in Escherichia coli assessed as re... 29685656
Carbonic anhydrase 4 Ki = 4450.0 nM 5.35 Inhibition of recombinant human CA4 expressed in Escherichia coli assessed as re... 29685656
Adenosine receptor A2a Ki = 5000.0 nM 5.3 Binding affinity to adenosine A2A receptor in rat striatal membranes by measurin... 7707320
Carbonic anhydrase 1 Ki = 6350.0 nM 5.2 Inhibition of recombinant human CA1 expressed in Escherichia coli assessed as re... 29685656
Adenosine receptor A3 Ki = 11000.0 nM 4.96 Binding affinity determined by displacement of specific binding of [125I]N-(4-am... 7707320

Literature References

PubMed DOI Target Context # Activities
671448 10.1021/jm00204a004 NON-PROTEIN TARGET 2
29685656 10.1016/j.bmcl.2018.04.038 Escherichia coli 2
29685656 10.1016/j.bmcl.2018.04.038 Staphylococcus aureus 2
29685656 10.1016/j.bmcl.2018.04.038 HEK293 1
7707320 10.1021/jm00007a014 Adenosine receptor A1 1
29685656 10.1016/j.bmcl.2018.04.038 Cryptococcus neoformans 1
29685656 10.1016/j.bmcl.2018.04.038 Candida albicans 1
29685656 10.1016/j.bmcl.2018.04.038 Pseudomonas aeruginosa 1
29685656 10.1016/j.bmcl.2018.04.038 Carbonic anhydrase 1 1
29685656 10.1016/j.bmcl.2018.04.038 Carbonic anhydrase 2 1
29685656 10.1016/j.bmcl.2018.04.038 Carbonic anhydrase 4 1
29685656 10.1016/j.bmcl.2018.04.038 Carbonic anhydrase 9 1
29685656 10.1016/j.bmcl.2018.04.038 Klebsiella pneumoniae 1
29685656 10.1016/j.bmcl.2018.04.038 Acinetobacter baumannii 1
671448 10.1021/jm00204a004 ADMET 1
24900352 10.1021/ml2000615 Unchecked 1
16407990 10.1038/nchembio706 AMP-binding enzyme family protein 1
18690677 10.1021/jm800567v Unchecked 1
7707320 10.1021/jm00007a014 Adenosine receptor A3 1
7707320 10.1021/jm00007a014 Adenosine receptor A2a 1

Data from ChEMBL 36 via Core Engine