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Compound Detail

CHEMBL4559134

SELPERCATINIB
💊 Approved Drug
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💊 Approved Drug
COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cn2)C3)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4559134
Name SELPERCATINIB
Phase Approved
Structure Type MOL
InChI Key XIIOFHFUYBLOLW-UHFFFAOYSA-N
Therapeutic ✓ Yes

Known Names

Loxo-292 LY-3527723 LY3527723 Ret inhibitor loxo-292 Retevmo Retsevmo Selpercatinib
4
Targets
41
Activities
1
Assay Types
0
PK Parameters
11
Publications
7
Known Names
10
Indications
3
Mechanisms

Molecular Properties

525.6
MW (Da)
3.28
ALogP
10
HBA
1
HBD
112.0
PSA (Ų)
0.37
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 2020
Availability Prescription
Chirality Achiral

Routes of Administration

Oral
USAN Stem -tinib
USAN Year 2019

Extended Properties

Molecular Formula C29H31N7O3
MW 525.61
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.27

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Tyrosine-protein kinase receptor RET inhibitor INHIBITOR Proto-oncogene tyrosine-protein kinase receptor Ret ✓ ✓
Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET inhibitor INHIBITOR Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET ✓ ✓
Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET inhibitor INHIBITOR Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET ✓ ✓

Indications

Carcinoma, Medullary Carcinoma, Non-Small-Cell Lung Neoplasms Neoplasms Thyroid Neoplasms Thyroid Neoplasms Thyroid Neoplasms Adenocarcinoma, Follicular Liver Diseases Renal Insufficiency

ATC Classification

L01EX22
selpercatinib
Level 1: ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
Level 2: ANTINEOPLASTIC AGENTS

Activity Summary

IC50 41 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 IC50 9.4 8.1486 0.4 21
Unchecked
CHEMBL612545
 IC50 9.1 8.435 0.8 2
BaF3
CHEMBL614524
 IC50 8.13 6.7753 7.4 17
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.0 7.0 100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 0.4 nM 9.4 Inhibition of human wild type RET 36395392
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 0.4 nM 9.4 Inhibition of wildtype RET (unknown origin) incubated for 120 mins by Perkin Elm... 34402300
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 0.4 nM 9.4 Inhibition of RET (unknown origin) 38484122
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 0.42 nM 9.38 Inhibition of recombinant RET V804L (unknown origin) incubated for 120 mins by P... 34402300
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 0.42 nM 9.38 Inhibition of human RET V804L mutant 36395392
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 0.7 nM 9.15 Inhibition of recombinant RET M918T (unknown origin) incubated for 120 mins by P... 34402300
Unchecked IC50 = 0.8 nM 9.1 Inhibition of recombinant RET V804M (unknown origin) incubated for 120 mins by P... 34402300
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 0.8 nM 9.1 Inhibition of human RET V804M mutant 36395392
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 1.24 nM 8.91 Inhibition of GST-3C fused human RET (705 to 1013 residues) expressed in sf9 bac... 35081714
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 2.8 nM 8.55 Inhibition of wild type rearranged during transfection kinase (unknown origin) p... 36308779
BaF3 IC50 = 7.4 nM 8.13 Antiproliferative activity against mouse BaF3 cells expressing wildtype rearrang... 36308779
BaF3 IC50 = 10.0 nM 8.0 Cytotoxicity against mouse BaF3 cells expressing KI5B-RET kinase fusion protein ... 39291010
BaF3 IC50 = 10.6 nM 7.97 Antiproliferative activity against mouse BaF3 cells expressing wildtype rearrang... 36308779
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 14.0 nM 7.85 RET Enzyme Assay: Compounds of Formula I were screened for their ability to inhi... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 14.0 nM 7.85 RET Enzyme Assay: Compounds of Formula I were screened for their ability to inhi... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 14.0 nM 7.85 Enzyme Assay: Compounds of Formula I were screened for their ability to inhibit ... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 14.0 nM 7.85 Enzyme Assay: RET: Compounds of Formula I were screened for their ability to inh... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 15.1 nM 7.82 RET Enzyme Assay: Compounds of Formula I were screened for their ability to inhi... -
Unchecked IC50 = 17.0 nM 7.77 Inhibition of RET G810R (unknown origin) 34402300
BaF3 IC50 = 17.4 nM 7.76 Antiproliferative activity against mouse BaF3 cells expressing rearranged during... 36308779

Literature References

PubMed DOI Target Context # Activities
36308779 10.1016/j.ejmech.2022.114862 BaF3 11
39291010 10.1021/acsmedchemlett.4c00287 BaF3 7
34402300 10.1021/acs.jmedchem.0c02167 Proto-oncogene tyrosine-protein kinase receptor Ret 3
36395392 10.1021/acs.jmedchem.2c01361 Proto-oncogene tyrosine-protein kinase receptor Ret 3
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
34402300 10.1021/acs.jmedchem.0c02167 Unchecked 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
35081714 10.1021/acs.jmedchem.1c01280 Proto-oncogene tyrosine-protein kinase receptor Ret 1
34402300 10.1021/acs.jmedchem.0c02167 Vascular endothelial growth factor receptor 2 1
36308779 10.1016/j.ejmech.2022.114862 Proto-oncogene tyrosine-protein kinase receptor Ret 1
38484122 10.1021/acs.jmedchem.3c02319 Proto-oncogene tyrosine-protein kinase receptor Ret 1

Data from ChEMBL 36 via Core Engine