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Compound Detail

CHEMBL111141

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N=C(N)NCCC[C@H]1C(=O)N(C(=O)NC2CCCCC2)[C@@H]1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL111141
Phase Preclinical
Structure Type MOL
InChI Key AWSIUUMSOHIGGV-MNOVXSKESA-N
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names

Molecular Properties

339.4
MW (Da)
0.20
ALogP
4
HBA
5
HBD
148.6
PSA (Ų)
0.20
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H25N5O4
MW 339.40
Aromatic Rings 0
Heavy Atoms 24
NP-Likeness 0.16

Activity Summary

IC50 1 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tryptase
CHEMBL2095193
 IC50 7.75 7.75 18.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 48.0 hr -
T1/2 9.1 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tryptase IC50 = 18.0 nM 7.75 In vitro inhibition of human tryptase. 12372540

Literature References

PubMed DOI Target Context # Activities
12372540 10.1016/s0960-894x(02)00688-1 Unchecked 5
12372540 10.1016/s0960-894x(02)00688-1 ADMET 2
12372540 10.1016/s0960-894x(02)00688-1 Tryptase 1

Data from ChEMBL 36 via Core Engine