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Compound Detail

CHEMBL4091774

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CCc1nc2ccc(N3CCN(CCO)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4091774
Phase Preclinical
Structure Type MOL
InChI Key LDIRKWUZOYVHGL-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

480.6
MW (Da)
4.04
ALogP
8
HBA
1
HBD
60.1
PSA (Ų)
0.43
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H29FN6OS
MW 480.61
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.88

Activity Summary

IC50 4 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Autotaxin
CHEMBL3691
 IC50 7.92 6.95 12.0 3
Autotaxin
CHEMBL3826870
 IC50 5.22 5.22 6080.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Autotaxin IC50 = 12.0 nM 7.92 Inhibition of glycosylated human ATX using FS-3 as substrate preincubated for 30... 28731719
Autotaxin IC50 = 50.0 nM 7.3 Biochemical Assay: TABLE VI: (UniProtKB/SwissProt Sequence ref Q13822) biochemic... -
Autotaxin IC50 = 2359.0 nM 5.63 Inhibition of glycosylated human ATX using LPC 16:0 as substrate after 30 mins b... 28731719
Autotaxin IC50 = 6080.0 nM 5.22 Inhibition of ATX in rat plasma assessed as reduction in plasma lysophosphatidic... 28731719

Literature References

PubMed DOI Target Context # Activities
28731719 10.1021/acs.jmedchem.7b00647 Autotaxin 3

Data from ChEMBL 36 via Core Engine