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Compound Detail

CHEMBL309262

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N=C(N)c1ccc(C(=O)NCc2ccc(C(=O)NCCC(c3ccccc3)c3ccccc3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL309262
Phase Preclinical
Structure Type MOL
InChI Key DFFMTKSEWMVESR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

490.6
MW (Da)
4.85
ALogP
3
HBA
4
HBD
108.1
PSA (Ų)
0.19
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H30N4O2
MW 490.61
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -0.55

Activity Summary

Ki 1 meas. best 6.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tryptase beta-1
CHEMBL2617
 Ki 6.47 6.47 340.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tryptase beta-1 Ki = 340.0 nM 6.47 Inhibitory activity against human tryptase enzyme 11527724

Literature References

PubMed DOI Target Context # Activities
11527724 10.1016/s0960-894x(01)00444-9 Tryptase beta-1 1
11527724 10.1016/s0960-894x(01)00444-9 Unchecked 1

Data from ChEMBL 36 via Core Engine