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Compound Detail

CHEMBL3318207

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CS(=O)(=O)c1cccc(-c2[nH]c3nc(N)[nH]c(=O)c3c2C#N)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3318207
Phase Preclinical
Structure Type MOL
InChI Key PVQLXRDCBZHGTO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

329.3
MW (Da)
0.78
ALogP
6
HBA
3
HBD
145.5
PSA (Ų)
0.63
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H11N5O3S
MW 329.34
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.26

Activity Summary

Ki 1 meas. best 6.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.14 6.14 731.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 731.0 nM 6.14 Inhibition of recombinant Trypanosoma brucei PTR1 using dihydrobiopterin and NAD... 25007262

Literature References

PubMed DOI Target Context # Activities
25007262 10.1021/jm500483b Trypanosoma brucei brucei 2
25007262 10.1021/jm500483b Unchecked 1
25007262 10.1021/jm500483b ADMET 1

Data from ChEMBL 36 via Core Engine