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Compound Detail

CHEMBL5934711

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COc1ccc(COc2ccc(NCc3ccc(C4CCN(C(C)=O)CC4)cc3)nn2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5934711
Phase Preclinical
Structure Type MOL
InChI Key WCCVSLMOMHHKSZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

447.5
MW (Da)
3.80
ALogP
7
HBA
1
HBD
89.5
PSA (Ų)
0.56
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H29N5O3
MW 447.54
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.49

Activity Summary

IC50 1 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Autotaxin
CHEMBL3691
 IC50 8.52 8.52 3.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Autotaxin IC50 = 3.0 nM 8.52 Biochemical ATX Assay (Assay A): 5 nM recombinant ATX (Cayman Chemicals) was sup... -

Data from ChEMBL 36 via Core Engine