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Compound Detail

CHEMBL6025490

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CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccc6scnc6c5)c4c3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6025490
Phase Preclinical
Structure Type MOL
InChI Key DXUOPQFXWDEGQC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

439.6
MW (Da)
5.25
ALogP
5
HBA
1
HBD
48.0
PSA (Ų)
0.42
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H25N5S
MW 439.59
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -1.16

Activity Summary

IC50 1 meas. best 6.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase kinase kinase 11
CHEMBL2708
 IC50 6.26 6.26 550.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase kinase kinase 11 IC50 = 550.0 nM 6.26 Radiometric Filter Plate MLK3 Assay: 200 ng (130 nM) MLK3 (Dundee, DU8313) was i... -

Data from ChEMBL 36 via Core Engine