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Compound Detail

CHEMBL4063104

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O=c1[nH]ccc2cc(F)c(NS(=O)(=O)c3ccc(N4CC[C@@H](O)C4)s3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4063104
Phase Preclinical
Structure Type MOL
InChI Key DSUZLJDXUJUTGI-LLVKDONJSA-N
2
Targets
7
Activities
2
Assay Types
4
PK Parameters
20
Publications
0
Known Names

Molecular Properties

409.5
MW (Da)
2.10
ALogP
6
HBA
3
HBD
102.5
PSA (Ų)
0.61
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C17H16FN3O4S2
MW 409.46
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.38

Activity Summary

EC50 4 meas. best 8.12
IC50 3 meas. best 8.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional purine biosynthesis protein ATIC
CHEMBL2518
 EC50 8.12 7.4525 7.6 4
Unchecked
CHEMBL612545
 IC50 8.12 7.595 7.6 2
Bifunctional purine biosynthesis protein ATIC
CHEMBL2518
 IC50 7.8 7.8 16.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 78.0 mL.min-1.kg-1 Mus musculus
F 25.0 % Mus musculus
Fu 0.06 - Mus musculus
T1/2 2.4 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional purine biosynthesis protein ATIC EC50 = 7.6 nM 8.12 Inhibition of AICARFT in human MDA-MB-231 cells assessed as increase in ZMP leve... 29072452
Unchecked IC50 = 7.6 nM 8.12 Antiproliferative activity against human MDA-MB-231met2 cells by Cell Titer-Glo ... 29072452
Bifunctional purine biosynthesis protein ATIC EC50 = 8.0 nM 8.1 Inhibition of AICARFT in human NCI-H460 cells assessed as increase in ZMP levels... 29072452
Bifunctional purine biosynthesis protein ATIC IC50 = 16.0 nM 7.8 Inhibition of human full length N-terminal His-tagged AICARFT expressed in Esche... 29072452
Bifunctional purine biosynthesis protein ATIC EC50 = 73.0 nM 7.14 Inhibition of AICARFT in human MDA-MB-231 cells assessed as increase in ZMP leve... 29072452
Unchecked IC50 = 85.0 nM 7.07 Antiproliferative activity against human MDA-MB-231met2 cells by Alamar blue ass... 29072452
Bifunctional purine biosynthesis protein ATIC EC50 = 356.0 nM 6.45 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 Mus musculus 14
29072452 10.1021/acs.jmedchem.7b01046 Bifunctional purine biosynthesis protein ATIC 5
29072452 10.1021/acs.jmedchem.7b01046 Unchecked 5
29072452 10.1021/acs.jmedchem.7b01046 ADMET 2
29072452 10.1021/acs.jmedchem.7b01046 Plasma 2
29072452 10.1021/acs.jmedchem.7b01046 NCI-H460 2
- 10.6019/CHEMBL5724709 Fibroblast 2
- 10.6019/CHEMBL5724709 U2OS 2
- 10.6019/CHEMBL5724709 HEK-293T 2
29072452 10.1021/acs.jmedchem.7b01046 Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial 1
- 10.6019/CHEMBL5724796 Bromodomain-containing protein 4 1
- 10.6019/CHEMBL5724796 Casein kinase I isoform delta 1
29072452 10.1021/acs.jmedchem.7b01046 Cytochrome P450 2C9 1
29072452 10.1021/acs.jmedchem.7b01046 Cytochrome P450 2D6 1
29072452 10.1021/acs.jmedchem.7b01046 Cytochrome P450 3A4 1
29072452 10.1021/acs.jmedchem.7b01046 Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase 2, mitochondrial 1
29072452 10.1021/acs.jmedchem.7b01046 C-1-tetrahydrofolate synthase, cytoplasmic 1
29072452 10.1021/acs.jmedchem.7b01046 Serine hydroxymethyltransferase, cytosolic 1
29072452 10.1021/acs.jmedchem.7b01046 Thymidylate synthase 1
29072452 10.1021/acs.jmedchem.7b01046 MDA-MB-231 1

Data from ChEMBL 36 via Core Engine