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Compound Detail

CHEMBL6040016

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COc1cc(C(=N)N)ccc1CNC(=O)[C@H](C)NC(=O)[C@H](N)CCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6040016
Phase Preclinical
Structure Type MOL
InChI Key GHXIYSLYJDXEFI-KBXCAEBGSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

411.5
MW (Da)
1.06
ALogP
5
HBA
5
HBD
143.3
PSA (Ų)
0.29
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H29N5O3
MW 411.51
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.34

Activity Summary

Ki 1 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mannan-binding lectin serine protease 2
CHEMBL4295646
 Ki 5.82 5.82 1500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mannan-binding lectin serine protease 2 Ki = 1500.0 nM 5.82 Enzymatic Assay for MASP-2: The assay was run at room temperature in an assay bu... -

Data from ChEMBL 36 via Core Engine