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Compound Detail

CHEMBL4457566

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Cc1cc(C(=O)NC(C)(C)C)cc(C#Cc2ccc3c4c(oc3c2)C(C)(C)c2cc(NS(C)(=O)=O)ccc2C4=O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4457566
Phase Preclinical
Structure Type MOL
InChI Key DCGOHGQJHJXBGW-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
12
PK Parameters
20
Publications
0
Known Names

Molecular Properties

569.7
MW (Da)
5.31
ALogP
6
HBA
2
HBD
118.4
PSA (Ų)
0.32
QED
2
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H31N3O5S
MW 569.68
Aromatic Rings 4
Heavy Atoms 41
NP-Likeness -0.53

Activity Summary

IC50 9 meas. best 9.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 9.17 7.902 0.7 5
BDNF/NT-3 growth factors receptor
CHEMBL4898
 IC50 8.7 8.7 2.0 1
NT-3 growth factor receptor
CHEMBL5608
 IC50 8.55 8.55 2.8 1
NIH3T3
CHEMBL614822
 IC50 8.08 8.08 8.4 1
Tyrosine-protein kinase Lck
CHEMBL258
 IC50 6.52 6.52 300.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 5950.0 ng.hr.mL-1 Rattus norvegicus
AUC 11000.0 ng.hr.mL-1 Canis lupus familiaris
CL 1.07 mL.min-1.kg-1 Rattus norvegicus
CL 1.48 mL.min-1.kg-1 Canis lupus familiaris
Cmax 1019.87 nM Rattus norvegicus
Cmax 1339.35 nM Canis lupus familiaris
F 38.0 % Rattus norvegicus
F 97.5 % Canis lupus familiaris
T1/2 9.01 hr Rattus norvegicus
T1/2 15.2 hr Canis lupus familiaris
T1/2 7.49 hr Rattus norvegicus
T1/2 12.7 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 = 0.68 nM 9.17 Inhibition of human TrkA G667C mutant expressed in mouse NIH/3T3 cells by HTRF a... 31444087
High affinity nerve growth factor receptor IC50 = 1.2 nM 8.92 Inhibition of TRKA (unknown origin) 36066182
High affinity nerve growth factor receptor IC50 = 1.5 nM 8.82 Inhibition of human wild type TrkA kinase domain expressed in mouse NIH/3T3 cell... 31444087
BDNF/NT-3 growth factors receptor IC50 = 2.0 nM 8.7 Inhibition of TRKB (unknown origin) 36066182
NT-3 growth factor receptor IC50 = 2.8 nM 8.55 Inhibition of TRKC (unknown origin) 36066182
NIH3T3 IC50 = 8.4 nM 8.08 Antiproliferative activity against human NIH3T3 cells expressing MPRIP-NTRK1 ass... 36066182
High affinity nerve growth factor receptor IC50 = 83.0 nM 7.08 Inhibition of human TrkA G595R mutant expressed in mouse NIH/3T3 cells by HTRF a... 31444087
Tyrosine-protein kinase Lck IC50 = 300.0 nM 6.52 Inhibition of LCK (unknown origin) 36066182
High affinity nerve growth factor receptor IC50 = 3000.0 nM 5.52 Inhibition of TRKA G595R mutant (unknown origin) 35617855

Literature References

PubMed DOI Target Context # Activities
36066182 10.1021/acs.jmedchem.2c01099 ADMET 15
36066182 10.1021/acs.jmedchem.2c01099 NIH3T3 7
31444087 10.1016/j.bmcl.2019.126624 High affinity nerve growth factor receptor 3
36066182 10.1021/acs.jmedchem.2c01099 Cytochrome P450 3A4 2
36066182 10.1021/acs.jmedchem.2c01099 Insulin receptor 1
36066182 10.1021/acs.jmedchem.2c01099 Protein kinase C alpha type 1
35617855 10.1016/j.ejmech.2022.114451 High affinity nerve growth factor receptor 1
36066182 10.1021/acs.jmedchem.2c01099 Serine/threonine-protein kinase Chk1 1
36066182 10.1021/acs.jmedchem.2c01099 Cyclin-dependent kinase 1 1
36066182 10.1021/acs.jmedchem.2c01099 RAC-alpha serine/threonine-protein kinase 1
36066182 10.1021/acs.jmedchem.2c01099 Hepatocyte growth factor receptor 1
36066182 10.1021/acs.jmedchem.2c01099 Tyrosine-protein kinase JAK2 1
36066182 10.1021/acs.jmedchem.2c01099 Receptor tyrosine-protein kinase erbB-2 1
36066182 10.1021/acs.jmedchem.2c01099 Fibroblast growth factor receptor 2 1
36066182 10.1021/acs.jmedchem.2c01099 Epidermal growth factor receptor 1
36066182 10.1021/acs.jmedchem.2c01099 ALK tyrosine kinase receptor 1
36066182 10.1021/acs.jmedchem.2c01099 Proto-oncogene tyrosine-protein kinase Src 1
36066182 10.1021/acs.jmedchem.2c01099 Vascular endothelial growth factor receptor 2 1
36066182 10.1021/acs.jmedchem.2c01099 NT-3 growth factor receptor 1
36066182 10.1021/acs.jmedchem.2c01099 BDNF/NT-3 growth factors receptor 1

Data from ChEMBL 36 via Core Engine