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Compound Detail

CHEMBL6014289

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CC(=O)N1CCN(c2ccc(CNc3ccc(OCc4ccnc(C#N)c4)nn3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6014289
Phase Preclinical
Structure Type MOL
InChI Key FEUMJUFMVBNRRD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

443.5
MW (Da)
2.60
ALogP
8
HBA
1
HBD
107.3
PSA (Ų)
0.59
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25N7O2
MW 443.51
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.77

Activity Summary

IC50 1 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Autotaxin
CHEMBL3691
 IC50 8.3 8.3 5.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Autotaxin IC50 = 5.0 nM 8.3 Biochemical ATX Assay (Assay A): 5 nM recombinant ATX (Cayman Chemicals) was sup... -

Data from ChEMBL 36 via Core Engine