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Compound Detail

CHEMBL42037

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N=C(N)c1ccc(S(=O)(=O)NCC2CCN(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 CHEMBL42037
Phase Preclinical
Structure Type MOL
InChI Key YTRWMGINMAOFJH-RNPORBBMSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

733.0
MW (Da)
3.04
ALogP
9
HBA
5
HBD
199.5
PSA (Ų)
0.18
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H56N8O7S
MW 732.95
Aromatic Rings 1
Heavy Atoms 51
NP-Likeness -0.78

Activity Summary

Ki 2 meas. best 7.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tryptase
CHEMBL2095193
 Ki 7.55 7.55 28.0 1
Trypsin
CHEMBL2095204
 Ki 4.78 4.78 16800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tryptase Ki = 28.0 nM 7.55 Inhibition of Tryptase in human mast cells 11425524
Trypsin Ki = 16800.0 nM 4.78 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