Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3589752

IPP/CNRS-A017
Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1c(Oc2c(F)cccc2F)c(OC(C)C)nn1-c1ncc(C2CC2)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3589752
Name IPP/CNRS-A017
Phase Preclinical
Structure Type MOL
InChI Key JNAABFZPXJJMPX-UHFFFAOYSA-N
7
Targets
14
Activities
2
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

403.4
MW (Da)
5.45
ALogP
5
HBA
0
HBD
49.2
PSA (Ų)
0.55
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C21H20F3N3O2
MW 403.40
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.81

Activity Summary

IC50 7 meas. best 8.6
Ki 7 meas. best 6.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydroorotate dehydrogenase (quinone), mitochondrial
CHEMBL1966
 IC50 8.6 7.95 2.5 6
Jurkat
CHEMBL397
 IC50 7.7 7.7 20.0 1
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 6.23 6.23 583.0 1
4-aminobutyrate aminotransferase, mitochondrial
CHEMBL2044
 Ki 5.68 5.68 2100.0 1
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 5.39 5.39 4100.0 1
Beta-3 adrenergic receptor
CHEMBL246
 Ki 5.28 5.28 5237.2 2
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 5.0 5.0 10000.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.45 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydroorotate dehydrogenase (quinone), mitochondrial IC50 = 2.5 nM 8.6 Measles Virus Inhibition Assay -
Dihydroorotate dehydrogenase (quinone), mitochondrial IC50 = 2.5 nM 8.6 Affinity On-target Cellular interaction: (Measles Virus Inhibition Assay) EUB000... -
Jurkat IC50 = 20.0 nM 7.7 Inhibition of cell proliferation of human Jurkat cells incubated for 72 hrs by C... 26079043
Dihydroorotate dehydrogenase (quinone), mitochondrial IC50 = 20.0 nM 7.7 Inhibition of T cell proliferation in Jurkat cells -
Dihydroorotate dehydrogenase (quinone), mitochondrial IC50 = 25.0 nM 7.6 Inhibition of His-tagged human DHODH assessed as reduction of DCIP by spectropho... 26079043
Dihydroorotate dehydrogenase (quinone), mitochondrial IC50 = 25.0 nM 7.6 Activity assay -
Dihydroorotate dehydrogenase (quinone), mitochondrial IC50 = 25.0 nM 7.6 Affinity Biochemical interaction: (Activity assay) EUB0000276b DHODH -
Sigma intracellular receptor 2 Ki = 583.0 nM 6.23 Selectivity interaction (GPCR panel (PDSP screen)) EUB0000276b TMEM97 -
4-aminobutyrate aminotransferase, mitochondrial Ki = 2100.0 nM 5.68 Selectivity interaction (GPCR panel (PDSP screen)) EUB0000276b ABAT -
Alpha-1D adrenergic receptor Ki = 4100.0 nM 5.39 Selectivity interaction (GPCR panel (PDSP screen)) EUB0000276b ADRA1D -
Beta-3 adrenergic receptor Ki = 5237.21 nM 5.28 GPCRScan assay: inhibition of Beta3 -
Beta-3 adrenergic receptor Ki = 5248.07 nM 5.28 GPCRScan assay: inhibition of Beta3 -
Sodium-dependent serotonin transporter Ki = 10000.0 nM 5.0 GPCRScan assay: inhibition of SERT -
Sodium-dependent serotonin transporter Ki = 10000.0 nM 5.0 GPCRScan assay: inhibition of SERT -

Literature References

PubMed DOI Target Context # Activities
26079043 10.1021/acs.jmedchem.5b00606 HEK-293T 21
- 10.6019/CHEMBL4507312 Tyrosine-protein kinase ABL1 15
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
- 10.6019/CHEMBL4507312 Epidermal growth factor receptor 12
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL4507312 Receptor-type tyrosine-protein kinase FLT3 11
- 10.6019/CHEMBL4507312 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 10
- 10.6019/CHEMBL4507312 Mast/stem cell growth factor receptor Kit 9
- 10.6019/CHEMBL5058564 U2OS 8
- 10.6019/CHEMBL4507312 Unchecked 8
- 10.6019/CHEMBL5058564 Fibroblast 7
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
26079043 10.1021/acs.jmedchem.5b00606 Measles morbillivirus 6
- 10.1158/2159-8290.CD-23-0050 Colon cancer organoid 5
- 10.6019/CHEMBL4507312 Proto-oncogene tyrosine-protein kinase receptor Ret 4
- 10.6019/CHEMBL5465560 Tyrosine-protein kinase ABL1 4
- 10.6019/CHEMBL4507312 Sodium-dependent serotonin transporter 3
- 10.6019/CHEMBL4507312 Dihydroorotate dehydrogenase (quinone), mitochondrial 3
- 10.6019/CHEMBL4507312 Hepatocyte growth factor receptor 3
- 10.6019/CHEMBL4507312 ALK tyrosine kinase receptor 3

Data from ChEMBL 36 via Core Engine