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

CHEMBL4458913

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
Cc1ccc2nc(CSc3nnc(NC(=O)Nc4cccc(C(F)(F)F)c4)s3)cc(=O)n2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4458913
Phase Preclinical
Structure Type MOL
InChI Key OQDBRNRNKHKMSL-UHFFFAOYSA-N
3
Targets
7
Activities
3
Assay Types
12
PK Parameters
3
Publications
0
Known Names

Molecular Properties

492.5
MW (Da)
4.81
ALogP
8
HBA
2
HBD
101.3
PSA (Ų)
0.31
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H15F3N6O2S2
MW 492.51
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -3.02

Activity Summary

IC50 4 meas. best 7.99
Ki 2 meas. best 7.68
Kd 1 meas. best 7.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 7.99 7.285 10.2 2
High affinity nerve growth factor receptor
CHEMBL2815
 Kd 7.94 7.94 11.4 1
High affinity nerve growth factor receptor
CHEMBL2815
 Ki 7.68 7.425 21.0 2
High affinity nerve growth factor receptor
CHEMBL4220
 IC50 7.47 7.47 33.6 1
BDNF/NT-3 growth factors receptor
CHEMBL4898
 IC50 5.03 5.03 9280.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1780.0 ng.hr.mL-1 Canis lupus familiaris
AUC 1790.0 ng.hr.mL-1 Canis lupus familiaris
AUC 748.0 ng.hr.mL-1 Canis lupus familiaris
AUC 755.0 ng.hr.mL-1 Canis lupus familiaris
CL 4.43 mL.min-1.kg-1 Canis lupus familiaris
Cmax 2314.67 nM Canis lupus familiaris
F 16.0 % Canis lupus familiaris
Ka 0.704 10'5/M/s Homo sapiens
T1/2 0.63 hr Canis lupus familiaris
T1/2 0.65 hr Canis lupus familiaris
T1/2 0.15 hr Canis lupus familiaris
Tmax 0.75 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
High affinity nerve growth factor receptor IC50 = 10.2 nM 7.99 Inhibition of His-tagged recombinant human ATP-activated TRKA kinase domain (441... 31610943
High affinity nerve growth factor receptor Kd = 11.4 nM 7.94 Binding affinity to wild type human biotinylated and N-terminal DYKDDDDK-tagged ... 31610943
High affinity nerve growth factor receptor Ki = 21.0 nM 7.68 Inhibition of human inactive TRKA assessed as decrease in substrate phosphorylat... 31610943
High affinity nerve growth factor receptor IC50 = 33.6 nM 7.47 Inhibition of TrkA in rat PC12 cells assessed as reduction in beta-NGF-induced n... 31610943
High affinity nerve growth factor receptor Ki = 67.0 nM 7.17 Inhibition of human active TRKA assessed as decrease in substrate phosphorylatio... 31610943
High affinity nerve growth factor receptor IC50 = 262.7 nM 6.58 Inhibition of human full length TRKA expressed in CHO cells assessed as decrease... 31610943
BDNF/NT-3 growth factors receptor IC50 = 9280.0 nM 5.03 Inhibition of human full length TRKB expressed in CHO cells assessed as decrease... 31610943

Literature References

PubMed DOI Target Context # Activities
31610943 10.1016/j.bmcl.2019.126680 ADMET 14
31610943 10.1016/j.bmcl.2019.126680 High affinity nerve growth factor receptor 13
31610943 10.1016/j.bmcl.2019.126680 BDNF/NT-3 growth factors receptor 1

Data from ChEMBL 36 via Core Engine