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Compound Detail

CHEMBL42898

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N=C(N)c1ccc(CNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)CCCC5CCNCC5)CC4)CCC3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL42898
Phase Preclinical
Structure Type MOL
InChI Key UGTQPXSJRSGZSL-QRRGNZNSSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

696.9
MW (Da)
3.48
ALogP
8
HBA
4
HBD
173.6
PSA (Ų)
0.22
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H56N8O6
MW 696.89
Aromatic Rings 1
Heavy Atoms 50
NP-Likeness -0.44

Activity Summary

Ki 4 meas. best 8.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tryptase
CHEMBL2095193
 Ki 8.95 8.95 1.1 1
Trypsin
CHEMBL2095204
 Ki 4.28 4.28 52100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tryptase Ki = 1.12 nM 8.95 Inhibition of Tryptase in human mast cells 11425524
Trypsin Ki = 52100.0 nM 4.28 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