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Compound Detail

CHEMBL374378

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NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)NC3(C(=O)O)CCCC3)cc12

Basic Information

ChEMBL ID CHEMBL374378
Phase Preclinical
Structure Type MOL
InChI Key FKLXTEJVWZKEGC-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

411.9
MW (Da)
1.47
ALogP
5
HBA
4
HBD
160.8
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H18ClN5O4S
MW 411.87
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.85

Activity Summary

Ki 3 meas. best 8.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Urokinase-type plasminogen activator
CHEMBL3286
Ki 8.24 8.24 5.8 1
Plasminogen
CHEMBL1801
Ki 4.85 4.85 14000.0 1
Tissue-type plasminogen activator
CHEMBL1873
Ki 4.42 4.42 38000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Urokinase-type plasminogen activator Ki = 5.8 nM 8.24 Inhibition of human uPA 17447747
Plasminogen Ki = 14000.0 nM 4.85 Inhibition of human plasmin 17447747
Tissue-type plasminogen activator Ki = 38000.0 nM 4.42 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