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Compound Detail

CHEMBL5195469

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Cc1cn(-c2cc(NC(=O)c3cc4cc(c3C)C#Cc3cnc5ccc(nn35)N(C)CCNC(=O)CCCCO4)cc(C(F)(F)F)c2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5195469
Phase Preclinical
Structure Type MOL
InChI Key BGQOUQWQPRPBKN-UHFFFAOYSA-N
9
Targets
33
Activities
1
Assay Types
2
PK Parameters
13
Publications
0
Known Names

Molecular Properties

670.7
MW (Da)
5.32
ALogP
9
HBA
2
HBD
118.7
PSA (Ų)
0.25
QED
2
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H33F3N8O3
MW 670.70
Aromatic Rings 5
Heavy Atoms 49
NP-Likeness -1.10

Activity Summary

IC50 33 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BaF3
CHEMBL614524
 IC50 8.77 7.8075 1.7 16
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 8.51 7.6078 3.1 9
NT-3 growth factor receptor
CHEMBL5608
 IC50 7.96 7.96 11.0 2
Unchecked
CHEMBL612545
 IC50 7.81 7.81 15.5 1
Epithelial discoidin domain-containing receptor 1
CHEMBL5319
 IC50 7.58 7.58 26.4 1
Tyrosine-protein kinase Mer
CHEMBL5331
 IC50 7.31 7.31 49.1 1
Ephrin type-A receptor 7
CHEMBL4602
 IC50 6.79 6.79 162.0 1
Angiopoietin-1 receptor
CHEMBL4128
 IC50 6.66 6.66 216.7 1
Discoidin domain-containing receptor 2
CHEMBL5122
 IC50 6.5 6.5 312.7 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 51.56 ng.hr.mL-1 Rattus norvegicus
Cmax 28.52 nM Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BaF3 IC50 = 1.7 nM 8.77 Antiproliferative activity against mouse BaF3 cells expressing ETV6 fused TRKC G... 35426680
High affinity nerve growth factor receptor IC50 = 3.1 nM 8.51 Inhibition of CD74 fused TRKA G667C mutant (unknown origin) expressed in mouse B... 35426680
BaF3 IC50 = 3.2 nM 8.49 Antiproliferative activity against mouse BaF3 cells expressing ETV6 fused TRKC G... 35426680
BaF3 IC50 = 3.8 nM 8.42 Antiproliferative activity against mouse BaF3 cells expressing CD74 fused TRKA G... 35426680
BaF3 IC50 = 5.6 nM 8.25 Antiproliferative activity against mouse BaF3 cells expressing ETV6 fused TRKC G... 35426680
BaF3 IC50 = 6.0 nM 8.22 Antiproliferative activity against mouse BaF3 cells expressing CD74 fused TRKA G... 35426680
BaF3 IC50 = 6.02 nM 8.22 Antiproliferative activity against mouse BaF3 cells harbouring CD74-NTRK1 G667C ... 37676745
High affinity nerve growth factor receptor IC50 = 6.17 nM 8.21 Inhibition of TRKA G667C mutant (unknown origin) using Ser/Thr 06 peptide as sub... 35426680
High affinity nerve growth factor receptor IC50 = 6.17 nM 8.21 Inhibition of TRKA G667C mutant (unknown origin) expressed in baculovirus expres... 37676745
NT-3 growth factor receptor IC50 = 11.0 nM 7.96 Inhibition of TRKC (unknown origin) using Ser/Thr 06 peptide as substrate incuba... 35426680
NT-3 growth factor receptor IC50 = 11.01 nM 7.96 Inhibition of TRKC (unknown origin) using Ser/Thr 06 as peptide substrate incuba... 37676745
High affinity nerve growth factor receptor IC50 = 12.5 nM 7.9 Inhibition of wild type CD74 fused TRKA (unknown origin) expressed in mouse BaF3... 35426680
BaF3 IC50 = 13.4 nM 7.87 Antiproliferative activity against mouse BaF3 cells expressing ETV6 fused TRKC G... 35426680
High affinity nerve growth factor receptor IC50 = 13.7 nM 7.86 Inhibition of N-terminal hexahistidine tagged TRKA (485 to 795 residues) (unknow... 35426680
High affinity nerve growth factor receptor IC50 = 13.73 nM 7.86 Inhibition of N-terminal hexa his tagged TRKA (485 to 795 residues) (unknown ori... 37676745
Unchecked IC50 = 15.5 nM 7.81 Antiproliferative activity against human KM12-Luc cells assessed as inhibition o... 35426680
BaF3 IC50 = 16.3 nM 7.79 Antiproliferative activity against mouse BaF3 cells expressing ETV6 fused TRKC V... 35426680
BaF3 IC50 = 23.0 nM 7.64 Antiproliferative activity against mouse BaF3 cells expressing ETV6 fused TRKC a... 35426680
BaF3 IC50 = 23.66 nM 7.63 Antiproliferative activity against mouse BaF3 cells harbouring ETV6-NTRK3 fusion... 37676745
Epithelial discoidin domain-containing receptor 1 IC50 = 26.4 nM 7.58 Inhibition of human wild type partial length DDR1(R565 to V876 residue) expresse... 35426680

Literature References

PubMed DOI Target Context # Activities
35426680 10.1021/acs.jmedchem.2c00308 BaF3 13
35426680 10.1021/acs.jmedchem.2c00308 High affinity nerve growth factor receptor 9
37676745 10.1021/acs.jmedchem.3c00899 BaF3 4
37676745 10.1021/acs.jmedchem.3c00899 High affinity nerve growth factor receptor 3
35426680 10.1021/acs.jmedchem.2c00308 Epithelial discoidin domain-containing receptor 1 2
35426680 10.1021/acs.jmedchem.2c00308 Discoidin domain-containing receptor 2 2
35426680 10.1021/acs.jmedchem.2c00308 Ephrin type-A receptor 7 2
35426680 10.1021/acs.jmedchem.2c00308 Tyrosine-protein kinase Mer 2
35426680 10.1021/acs.jmedchem.2c00308 Angiopoietin-1 receptor 2
35426680 10.1021/acs.jmedchem.2c00308 ADMET 2
35426680 10.1021/acs.jmedchem.2c00308 NT-3 growth factor receptor 1
35426680 10.1021/acs.jmedchem.2c00308 Unchecked 1
37676745 10.1021/acs.jmedchem.3c00899 NT-3 growth factor receptor 1

Data from ChEMBL 36 via Core Engine