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Compound Detail

CHEMBL4095546

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CCc1nc2ccc(C3CCN(CC(=O)N4CC(O)C4)CC3)nn2c1N(C)c1ccc(C#N)c(-c2ccc(F)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4095546
Phase Preclinical
Structure Type MOL
InChI Key WNHWUMMOLAOQGT-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

568.7
MW (Da)
3.51
ALogP
9
HBA
1
HBD
113.9
PSA (Ų)
0.36
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H33FN8O2
MW 568.66
Aromatic Rings 4
Heavy Atoms 42
NP-Likeness -1.61

Activity Summary

IC50 2 meas. best 7.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Autotaxin
CHEMBL3826871
 IC50 7.26 7.26 55.0 1
Autotaxin
CHEMBL3691
 IC50 6.72 6.72 192.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Autotaxin IC50 = 55.0 nM 7.26 Biochemical Assay: Compound IC50 values are determined in a hENPP2 (UniProtKB/Sw... -
Autotaxin IC50 = 192.0 nM 6.72 Inhibition of human ATX using LPC (16:0) as substrate after 30 mins by horseradi... 28414242

Literature References

PubMed DOI Target Context # Activities
28414242 10.1021/acs.jmedchem.7b00032 Autotaxin 1
28414242 10.1021/acs.jmedchem.7b00032 Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine