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Compound Detail

CHEMBL4297627

SELITRECTINIB
🧪 Phase II
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🧪 Phase II
C[C@@H]1CCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4297627
Name SELITRECTINIB
Phase Phase II
Structure Type MOL
InChI Key OEBIHOVSAMBXIB-SJKOYZFVSA-N

Known Names

Loxo-195 Selitrectinib
8
Targets
182
Activities
1
Assay Types
30
PK Parameters
20
Publications
2
Known Names
1
Indications
1
Mechanisms

Molecular Properties

380.4
MW (Da)
2.67
ALogP
6
HBA
1
HBD
75.4
PSA (Ų)
0.65
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer
USAN Stem -tinib

Extended Properties

Molecular Formula C20H21FN6O
MW 380.43
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.95

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Neurotrophic tyrosine kinase receptor inhibitor INHIBITOR Neurotrophic tyrosine kinase receptor ✓ ✓

Indications

Neoplasms

Activity Summary

IC50 182 meas. best 10.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 10.15 8.246 0.1 57
Proto-oncogene tyrosine-protein kinase ROS
CHEMBL5568
 IC50 9.3 8.5489 0.5 9
NT-3 growth factor receptor
CHEMBL5608
 IC50 9.3 8.6844 0.5 18
BDNF/NT-3 growth factors receptor
CHEMBL4898
 IC50 9.0 8.7383 1.0 6
BaF3
CHEMBL614524
 IC50 9.0 7.9289 1.0 71
KM12
CHEMBL614709
 IC50 8.77 8.5075 1.7 4
Unchecked
CHEMBL612545
 IC50 8.72 8.29 1.9 16
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 6.56 6.56 274.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 11.15 uM.hr Rattus norvegicus
AUC 27.34 uM.hr Rattus norvegicus
AUC 1190.0 ng.hr.mL-1 Homo sapiens
AUC 2620.0 ng.hr.mL-1 Homo sapiens
AUC 3870.0 ng.hr.mL-1 Homo sapiens
AUC 615.0 ng.hr.mL-1 Homo sapiens
AUC 2010.0 ng.hr.mL-1 Homo sapiens
AUC 4410.0 ng.hr.mL-1 Homo sapiens
CL 76.0 mL.min-1.kg-1 Homo sapiens
CL 92.0 mL.min-1.kg-1 Rattus norvegicus
CL 1351.0 mL.min-1.kg-1 Mus musculus
CL 38.0 mL.min-1.kg-1 Canis lupus familiaris
CL 11.8 mL.min-1.kg-1 Rattus norvegicus
CL 4.833 mL.min-1.kg-1 Mus musculus
CL 5.833 mL.min-1.kg-1 Rattus norvegicus
CL 12.83 mL.min-1.kg-1 Canis lupus familiaris
CL 23.33 mL.min-1.kg-1 Macaca mulatta
Cmax 12700.0 nM Rattus norvegicus
Cmax 0.35 ug.mL-1 Homo sapiens
Cmax 0.673 ug.mL-1 Homo sapiens
Cmax 0.8 ug.mL-1 Homo sapiens
Cmax 0.143 ug.mL-1 Homo sapiens
Cmax 0.415 ug.mL-1 Homo sapiens
Cmax 0.776 ug.mL-1 Homo sapiens
F 74.0 % Rattus norvegicus
F 74.0 % Mus musculus
F 24.0 % Rattus norvegicus
F 42.0 % Canis lupus familiaris
F 2.0 % Macaca mulatta
Fu 0.34 - Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
High affinity nerve growth factor receptor IC50 = 0.07 nM 10.15 Inhibition of wildtype human TRKA using poly (Glu,Tyr) 4:1 as substrate in prese... 34303872
NT-3 growth factor receptor IC50 = 0.5 nM 9.3 Inhibition of TrKC (unknown origin) incubated for 120 mins in presence of 33P-AT... 34253025
Proto-oncogene tyrosine-protein kinase ROS IC50 = 0.5 nM 9.3 HTRF Kinease-TK Assay: The potency of a compound inhibiting wild type and exempl... -
Proto-oncogene tyrosine-protein kinase ROS IC50 = 0.5 nM 9.3 Inhibition Kinase Assay: The potency of a compound inhibiting wild type and exem... -
High affinity nerve growth factor receptor IC50 = 0.6 nM 9.22 Inhibition of His-tagged human recombinant wild type TRKA 38389874
High affinity nerve growth factor receptor IC50 = 0.6 nM 9.22 Inhibition of N-terminal 6His-tagged wild type TRKA (486 to 786 residues) (unkno... 28578312
High affinity nerve growth factor receptor IC50 = 0.6 nM 9.22 Inhibition o wild type TRKA (unknown origin) 39143914
NT-3 growth factor receptor IC50 = 0.7 nM 9.15 Inhibition of wild type TRKC (unknown origin) using TK peptide as substrate incu... 38029466
High affinity nerve growth factor receptor IC50 = 0.9 nM 9.05 Inhibition of N-terminal GST-tagged human recombinant wild type TRKA (440 to end... 37030091
High affinity nerve growth factor receptor IC50 = 0.9 nM 9.05 Inhibition of wild type TRKA (unknown origin) using TK peptide as substrate incu... 38029466
High affinity nerve growth factor receptor IC50 = 0.98 nM 9.01 Inhibition of TRKA G667C mutant (unknown origin) using poly-EAY peptide as subst... 30188734
BDNF/NT-3 growth factors receptor IC50 = 1.0 nM 9.0 Inhibition of wild type TRKB (unknown origin) using TK peptide as substrate incu... 38029466
NT-3 growth factor receptor IC50 = 1.0 nM 9.0 Inhibition of TRKC (unknown origin) using TK as substrate incubated for 40 mins ... 39033612
NT-3 growth factor receptor IC50 = 1.0 nM 9.0 Inhibition of wild type TRKC (unknown origin) using TK peptide as substrate incu... 38029466
BDNF/NT-3 growth factors receptor IC50 = 1.0 nM 9.0 Inhibition of wild type TRKB (unknown origin) using TK peptide as substrate incu... 38029466
BaF3 IC50 = 1.0 nM 9.0 Antiproliferative activity against mouse BaF3 cells expressing CD74 fused TRKA a... 35426680
BaF3 IC50 = 1.0 nM 9.0 Cytotoxicity against mouse BaF3 cells expressing CD74 fused TrkA assessed as inh... 35080890
BaF3 IC50 = 1.0 nM 9.0 Antiproliferative activity against mouse BaF3 cells expressing ETV6 fused TRKC a... 35426680
NT-3 growth factor receptor IC50 = 1.1 nM 8.96 Inhibition of TRKC (unknown origin) using Ser/Thr 06 as peptide substrate incuba... 37676745
BaF3 IC50 = 1.1 nM 8.96 Antiproliferative activity against mouse BaF3 cells transfected with ETV6-wild t... 34668694

Literature References

PubMed DOI Target Context # Activities
34253025 10.1021/acs.jmedchem.1c00712 ADMET 31
28578312 10.1158/2159-8290.cd-17-0507 ADMET 30
28578312 10.1158/2159-8290.cd-17-0507 Unchecked 29
37676745 10.1021/acs.jmedchem.3c00899 BaF3 24
35426680 10.1021/acs.jmedchem.2c00308 BaF3 13
35080890 10.1021/acs.jmedchem.1c01597 BaF3 13
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL4689842 HEK-293T 10
- 10.6019/CHEMBL4689842 U2OS 10
34253025 10.1021/acs.jmedchem.1c00712 BaF3 10
38389874 10.1039/d3md00457k NIH3T3 9
28578312 10.1158/2159-8290.cd-17-0507 High affinity nerve growth factor receptor 9
- 10.6019/CHEMBL4689842 Fibroblast 9
35080890 10.1021/acs.jmedchem.1c01597 ADMET 7
34668694 10.1021/acs.jmedchem.1c01539 BaF3 7
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
34253025 10.1021/acs.jmedchem.1c00712 High affinity nerve growth factor receptor 6
38029466 10.1016/j.ejmech.2023.115953 High affinity nerve growth factor receptor 5
35486994 10.1016/j.ejmech.2022.114406 High affinity nerve growth factor receptor 4

Data from ChEMBL 36 via Core Engine