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Compound Detail

CHEMBL227990

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NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)N3CCC[C@@H]3C(=O)O)cc12

Basic Information

ChEMBL ID CHEMBL227990
Phase Preclinical
Structure Type MOL
InChI Key MWEYSFQTTAFUFL-GFCCVEGCSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

397.8
MW (Da)
1.03
ALogP
5
HBA
3
HBD
152.0
PSA (Ų)
0.51
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H16ClN5O4S
MW 397.84
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.19

Activity Summary

Ki 1 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Urokinase-type plasminogen activator
CHEMBL3286
Ki 8.0 8.0 9.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Urokinase-type plasminogen activator Ki = 9.9 nM 8.0 Inhibition of human uPA 17447747

Literature References

PubMed DOI Target Context # Activities
17447747 10.1021/jm061066t Tissue-type plasminogen activator 2
17447747 10.1021/jm061066t Urokinase-type plasminogen activator 1
17447747 10.1021/jm061066t Plasminogen 1

Data from ChEMBL 36 via Core Engine