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Compound Detail

CHEMBL180219

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N=C(N)NCCCC(NC(=O)[C@@H]1CCCN1)C(=O)c1nc2ccccc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL180219
Phase Preclinical
Structure Type MOL
InChI Key AAZRQCBNNOOVFU-ABLWVSNPSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

388.5
MW (Da)
0.98
ALogP
6
HBA
5
HBD
133.0
PSA (Ų)
0.20
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H24N6O2S
MW 388.50
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.60

Activity Summary

Ki 1 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine protease 1
CHEMBL3769
 Ki 6.6 6.6 250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine protease 1 Ki = 250.0 nM 6.6 Binding affinity against bovine trypsin 15771442

Literature References

PubMed DOI Target Context # Activities
15771442 10.1021/jm0303857 Prothrombin 2
15771442 10.1021/jm0303857 Serine protease 1 1

Data from ChEMBL 36 via Core Engine