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Compound Detail

CHEMBL227583

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NC(N)=Nc1nccc2ccc(S(N)(=O)=O)cc12

Basic Information

ChEMBL ID CHEMBL227583
Phase Preclinical
Structure Type MOL
InChI Key NRVVFOKWKSWIIV-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

265.3
MW (Da)
-0.21
ALogP
4
HBA
3
HBD
137.4
PSA (Ų)
0.51
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 C10H11N5O2S
MW 265.30
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.99

Activity Summary

Ki 3 meas. best 6.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Urokinase-type plasminogen activator
CHEMBL3286
Ki 6.55 6.55 280.0 1
Plasminogen
CHEMBL1801
Ki 4.89 4.89 13000.0 1
Tissue-type plasminogen activator
CHEMBL1873
Ki 4.62 4.62 24000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Urokinase-type plasminogen activator Ki = 280.0 nM 6.55 Inhibition of human uPA 17447747
Plasminogen Ki = 13000.0 nM 4.89 Inhibition of human plasmin 17447747
Tissue-type plasminogen activator Ki = 24000.0 nM 4.62 Inhibition of human tPA 17447747

Literature References

PubMed DOI Target Context # Activities
17447747 10.1021/jm061066t Urokinase-type plasminogen activator 1
17447747 10.1021/jm061066t Tissue-type plasminogen activator 1
17447747 10.1021/jm061066t Plasminogen 1

Data from ChEMBL 36 via Core Engine