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Compound Detail

CHEMBL4100363

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CCC1(C)CC(c2ccc(S(=O)(=O)Nc3cc4c(=O)[nH]ccc4cc3F)s2)=CNC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4100363
Phase Preclinical
Structure Type MOL
InChI Key SNANFQWFSNYTEC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

461.5
MW (Da)
3.81
ALogP
5
HBA
3
HBD
108.1
PSA (Ų)
0.54
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20FN3O4S2
MW 461.54
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.90

Activity Summary

EC50 1 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional purine biosynthesis protein ATIC
CHEMBL2518
 EC50 8.4 8.4 4.0 1

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.03 - Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional purine biosynthesis protein ATIC EC50 = 4.0 nM 8.4 Inhibition of AICARFT in human NCI-H460 cells assessed as increase in ZMP levels... 29072452

Literature References

PubMed DOI Target Context # Activities
29072452 10.1021/acs.jmedchem.7b01046 Bifunctional purine biosynthesis protein ATIC 2
29072452 10.1021/acs.jmedchem.7b01046 Plasma 2
29072452 10.1021/acs.jmedchem.7b01046 ADMET 1

Data from ChEMBL 36 via Core Engine