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Compound Detail

CHEMBL5423601

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Cc1c2cc(cc1C(=O)Nc1cc(CN3CCN(C)CC3)cc(C3CC3)c1)OCCCCCCCNC(=O)c1ccc3ncc(n3n1)C#C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5423601
Phase Preclinical
Structure Type MOL
InChI Key YOBIWCLAYQWPPW-UHFFFAOYSA-N
18
Targets
43
Activities
1
Assay Types
12
PK Parameters
20
Publications
0
Known Names

Molecular Properties

659.8
MW (Da)
5.39
ALogP
8
HBA
2
HBD
104.1
PSA (Ų)
0.28
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C39H45N7O3
MW 659.83
Aromatic Rings 4
Heavy Atoms 49
NP-Likeness -0.65

Activity Summary

IC50 43 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BaF3
CHEMBL614524
 IC50 8.85 7.8883 1.4 24
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 8.85 8.4333 1.4 3
Ephrin type-A receptor 7
CHEMBL4602
 IC50 8.75 8.75 1.8 1
NT-3 growth factor receptor
CHEMBL5608
 IC50 8.35 8.35 4.5 1
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 IC50 8.13 8.13 7.5 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 7.93 7.93 11.6 1
Ephrin type-A receptor 2
CHEMBL2068
 IC50 7.89 7.89 12.8 1
Muscle, skeletal receptor tyrosine-protein kinase
CHEMBL5684
 IC50 7.89 7.89 12.8 1
Ephrin type-A receptor 5
CHEMBL3987
 IC50 7.64 7.64 23.0 1
Epithelial discoidin domain-containing receptor 1
CHEMBL5319
 IC50 7.62 7.62 23.8 1
Tyrosine-protein kinase Mer
CHEMBL5331
 IC50 7.59 7.59 25.9 1
Vascular endothelial growth factor receptor 3
CHEMBL1955
 IC50 7.23 7.23 59.4 1
Angiopoietin-1 receptor
CHEMBL4128
 IC50 7.18 7.18 66.3 1
Ribosomal protein S6 kinase
CHEMBL3832633
 IC50 7.17 7.17 66.8 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.13 7.13 73.5 1
Cyclin-dependent kinase 14
CHEMBL6162
 IC50 6.81 6.81 155.2 1
Tyrosine-protein kinase HCK
CHEMBL3234
 IC50 6.6 6.6 252.8 1
Tyrosine-protein kinase receptor UFO
CHEMBL4895
 IC50 5.81 5.81 1546.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1201.0 ng.hr.mL-1 Mus musculus
AUC 1277.0 ng.hr.mL-1 Mus musculus
AUC 501.0 ng.hr.mL-1 Mus musculus
AUC 707.0 ng.hr.mL-1 Mus musculus
CL 26.68 mL.min-1.kg-1 Mus musculus
Cmax 948.73 nM Mus musculus
Cmax 144.28 nM Mus musculus
F 11.0 % Mus musculus
T1/2 1.92 hr Mus musculus
T1/2 4.3 hr Mus musculus
Tmax 0.08 hr Mus musculus
Tmax 2.17 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
High affinity nerve growth factor receptor IC50 = 1.42 nM 8.85 Inhibition of TRKA G667C mutant (unknown origin) expressed in baculovirus expres... 37676745
BaF3 IC50 = 1.43 nM 8.85 Antiproliferative activity against mouse BaF3 cells harbouring CD74-NTRK1 G667C ... 37676745
BaF3 IC50 = 1.7 nM 8.77 Antiproliferative activity against mouse BaF3 cells harbouring ETV6-TRKC G696C m... 37676745
Ephrin type-A receptor 7 IC50 = 1.77 nM 8.75 Inhibition of EphA7 (unknown origin) 37676745
BaF3 IC50 = 2.36 nM 8.63 Antiproliferative activity against mouse BaF3 cells harbouring CD74-TRKA G667A m... 37676745
BaF3 IC50 = 2.37 nM 8.62 Antiproliferative activity against mouse BaF3 cells harbouring CD74-NTRK1 fusion... 37676745
BaF3 IC50 = 2.38 nM 8.62 Antiproliferative activity against mouse BaF3 cells harbouring ETV6-TRKC G623E m... 37676745
BaF3 IC50 = 2.46 nM 8.61 Antiproliferative activity against mouse BaF3 cells harbouring ETV6-TRKC G696A m... 37676745
NT-3 growth factor receptor IC50 = 4.51 nM 8.35 Inhibition of TRKC (unknown origin) using Ser/Thr 06 as peptide substrate incuba... 37676745
BaF3 IC50 = 5.0 nM 8.3 Antiproliferative activity against mouse BaF3 cells harbouring CD74-TRKA V573M m... 37676745
BaF3 IC50 = 5.12 nM 8.29 Antiproliferative activity against mouse BaF3 cells harbouring ETV6-TRKB V617M m... 37676745
High affinity nerve growth factor receptor IC50 = 5.21 nM 8.28 Inhibition of N-terminal hexa his tagged TRKA (485 to 795 residues) (unknown ori... 37676745
BaF3 IC50 = 5.56 nM 8.26 Antiproliferative activity against mouse BaF3 cells harbouring ETV6-TRKC G6968 m... 37676745
BaF3 IC50 = 6.13 nM 8.21 Antiproliferative activity against mouse BaF3 cells harbouring TRKA-F589L fusion... 37676745
BaF3 IC50 = 6.42 nM 8.19 Antiproliferative activity against mouse BaF3 cells harbouring ETV6-TRKC G623R m... 37676745
High affinity nerve growth factor receptor IC50 = 6.77 nM 8.17 Inhibition of TRKA G595R mutant (unknown origin) expressed in baculovirus expres... 37676745
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 7.48 nM 8.13 Inhibition of RET (unknown origin) 37676745
BaF3 IC50 = 7.68 nM 8.12 Antiproliferative activity against mouse BaF3 cells harbouring ETV6-TRKC F617L m... 37676745
BaF3 IC50 = 8.62 nM 8.06 Antiproliferative activity against mouse BaF3 cells harbouring CD74-NTRKIF 589L ... 37676745
Receptor-type tyrosine-protein kinase FLT3 IC50 = 11.63 nM 7.93 Inhibition of FLT3 (unknown origin) 37676745

Literature References

PubMed DOI Target Context # Activities
37676745 10.1021/acs.jmedchem.3c00899 BaF3 26
37676745 10.1021/acs.jmedchem.3c00899 ADMET 15
37676745 10.1021/acs.jmedchem.3c00899 High affinity nerve growth factor receptor 8
37676745 10.1021/acs.jmedchem.3c00899 Cyclin-dependent kinase 14 2
37676745 10.1021/acs.jmedchem.3c00899 Unchecked 2
37676745 10.1021/acs.jmedchem.3c00899 Muscle, skeletal receptor tyrosine-protein kinase 2
37676745 10.1021/acs.jmedchem.3c00899 Vascular endothelial growth factor receptor 3 2
37676745 10.1021/acs.jmedchem.3c00899 Proto-oncogene tyrosine-protein kinase receptor Ret 2
37676745 10.1021/acs.jmedchem.3c00899 Ribosomal protein S6 kinase 2
37676745 10.1021/acs.jmedchem.3c00899 Tyrosine-protein kinase Mer 2
37676745 10.1021/acs.jmedchem.3c00899 Vascular endothelial growth factor receptor 2 2
37676745 10.1021/acs.jmedchem.3c00899 Tyrosine-protein kinase HCK 2
37676745 10.1021/acs.jmedchem.3c00899 Angiopoietin-1 receptor 2
37676745 10.1021/acs.jmedchem.3c00899 Receptor-type tyrosine-protein kinase FLT3 2
37676745 10.1021/acs.jmedchem.3c00899 Ephrin type-A receptor 7 2
37676745 10.1021/acs.jmedchem.3c00899 Ephrin type-A receptor 5 2
37676745 10.1021/acs.jmedchem.3c00899 Ephrin type-A receptor 2 2
37676745 10.1021/acs.jmedchem.3c00899 Epithelial discoidin domain-containing receptor 1 2
37676745 10.1021/acs.jmedchem.3c00899 Tyrosine-protein kinase receptor UFO 2
37676745 10.1021/acs.jmedchem.3c00899 NT-3 growth factor receptor 1

Data from ChEMBL 36 via Core Engine