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Compound Detail

CHEMBL1234234

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CSC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@H]3O)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1234234
Phase Preclinical
Structure Type MOL
InChI Key QLPPCUVJNCMYFD-SANHVUMCSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

314.4
MW (Da)
-0.84
ALogP
9
HBA
4
HBD
112.1
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H18N4O4S
MW 314.37
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 0.68

Activity Summary

Ki 2 meas. best 9.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine deaminase
CHEMBL4523370
 Ki 9.37 8.97 0.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine deaminase Ki = 0.43 nM 9.37 Inhibition of Plasmodium falciparum N-terminal thrombin cleavable His6-tagged AD... 30964283
Adenosine deaminase Ki = 2.66 nM 8.57 Inhibition of Plasmodium falciparum N-terminal thrombin cleavable His6-tagged AD... 30964283

Literature References

PubMed DOI Target Context # Activities
30964283 10.1021/acs.jmedchem.9b00182 Adenosine deaminase 4
30964283 10.1021/acs.jmedchem.9b00182 Unchecked 1

Data from ChEMBL 36 via Core Engine