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Compound Detail

CHEMBL40491

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N=C(N)c1ccc(CNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)NCCC5CCNCC5)CC4)CCC3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL40491
Phase Preclinical
Structure Type MOL
InChI Key HMISKNUPRCAHAW-RNPORBBMSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

697.9
MW (Da)
2.88
ALogP
8
HBA
5
HBD
185.7
PSA (Ų)
0.20
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H55N9O6
MW 697.88
Aromatic Rings 1
Heavy Atoms 50
NP-Likeness -0.48

Activity Summary

Ki 4 meas. best 9.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tryptase
CHEMBL2095193
 Ki 9.04 9.04 0.9 1
Trypsin
CHEMBL2095204
 Ki 4.33 4.33 47200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tryptase Ki = 0.91 nM 9.04 Inhibition of Tryptase in human mast cells 11425524
Trypsin Ki = 47200.0 nM 4.33 Inhibition of trypsin in human mast cells 11425524

Literature References

PubMed DOI Target Context # Activities
11425524 10.1016/s0960-894x(01)00254-2 Tryptase 1
11425524 10.1016/s0960-894x(01)00254-2 Prothrombin 1
11425524 10.1016/s0960-894x(01)00254-2 Plasminogen 1
11425524 10.1016/s0960-894x(01)00254-2 Trypsin 1

Data from ChEMBL 36 via Core Engine