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Compound Detail

CHEMBL4101875

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CCc1nc2ccc(C3CCN(S(C)(=O)=O)CC3)cn2c1N(C)c1nc(C2CCCCC2)cs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4101875
Phase Preclinical
Structure Type MOL
InChI Key QQPIOUQYKRNFJW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

501.7
MW (Da)
5.31
ALogP
7
HBA
0
HBD
70.8
PSA (Ų)
0.46
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H35N5O2S2
MW 501.72
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.57

Activity Summary

IC50 1 meas. best 5.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Autotaxin
CHEMBL3691
 IC50 5.72 5.72 1904.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Autotaxin IC50 = 1904.0 nM 5.72 Inhibition of glycosylated human ATX using LPC 16:0 as substrate after 30 mins b... 28731719

Literature References

PubMed DOI Target Context # Activities
28731719 10.1021/acs.jmedchem.7b00647 Autotaxin 1

Data from ChEMBL 36 via Core Engine