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Compound Detail

CHEMBL3545185

SELINEXOR
💊 Approved Drug
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💊 Approved Drug
O=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NNc1cnccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3545185
Name SELINEXOR
Phase Approved
Structure Type MOL
InChI Key DEVSOMFAQLZNKR-RJRFIUFISA-N
Therapeutic ✓ Yes

Known Names

KPT-330 Nexpovio Selinexor Xpovio
9
Targets
15
Activities
3
Assay Types
0
PK Parameters
20
Publications
4
Known Names
20
Indications
1
Mechanisms

Molecular Properties

443.3
MW (Da)
3.39
ALogP
7
HBA
2
HBD
97.6
PSA (Ų)
0.36
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 2019
Availability Prescription
Chirality Achiral

Routes of Administration

Oral

Flags

First in Class
USAN Stem -nexor
USAN Year 2015

Extended Properties

Molecular Formula C17H11F6N7O
MW 443.31
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.31

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Exportin-1 inhibitor INHIBITOR Exportin-1 ✓ ✓

Indications

Lymphoma, Large B-Cell, Diffuse Multiple Myeloma Neoplasms Neoplasms Endometrial Neoplasms Leukemia, Myeloid, Acute Primary Myelofibrosis Breast Neoplasms Carcinoma, Squamous Cell Carcinoma, Squamous Cell Glioblastoma Liposarcoma Liposarcoma Lymphoma Lymphoma, Follicular Lymphoma, T-Cell, Peripheral Lymphoma, T-Cell, Peripheral Melanoma Melanoma Myelodysplastic Syndromes

ATC Classification

L01XX66
selinexor
Level 1: ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
Level 2: ANTINEOPLASTIC AGENTS

Activity Summary

IC50 12 meas. best 7.6
EC50 2 meas. best 7.92
Kd 1 meas. best 7.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Exportin-1
CHEMBL5661
 EC50 7.92 7.92 12.0 1
Jurkat
CHEMBL397
 EC50 7.77 7.77 17.0 1
Exportin-1
CHEMBL5661
 Kd 7.73 7.73 18.7 1
NSCLC
CHEMBL612554
 IC50 7.6 7.6 25.0 1
Jurkat
CHEMBL397
 IC50 7.47 7.47 34.0 1
HPBALL
CHEMBL4296435
 IC50 7.47 7.47 34.0 1
KOPTK1
CHEMBL4483252
 IC50 7.47 7.47 34.0 1
Exportin-1
CHEMBL5661
 IC50 7.47 7.365 34.0 2
Unchecked
CHEMBL612545
 IC50 7.47 7.4333 34.0 3
MOLT-4
CHEMBL614177
 IC50 7.47 7.47 34.0 1
HeLa
CHEMBL399
 IC50 6.37 6.37 430.0 1
HEK-293T
CHEMBL3706568
 IC50 6.14 6.14 730.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Exportin-1 EC50 = 12.0 nM 7.92 Inhibition of XPO1 in human Jurkat cells assessed as suppression of IL-2 express... 39005064
Jurkat EC50 = 17.0 nM 7.77 Cytotoxicity against human Jurkat cells incubated for 24 hrs by celltiter glo as... 39005064
Exportin-1 Kd = 18.74 nM 7.73 Binding affinity to recombinant His-tagged CRM1 (unknown origin) by SPR analysis 32223194
NSCLC IC50 = 25.0 nM 7.6 Antitumor activity against human NSCLC cells 34669417
Exportin-1 IC50 = 34.0 nM 7.47 Inhibition of XPO1 in human MOLT-16 cells 36155354
MOLT-4 IC50 = 34.0 nM 7.47 Antiproliferative activity against human MOLT-4 cells assessed as inhibition of ... 38105606
Jurkat IC50 = 34.0 nM 7.47 Antiproliferative activity against human Jurkat cells assessed as inhibition of ... 38105606
HPBALL IC50 = 34.0 nM 7.47 Antiproliferative activity against human HPBALL cells assessed as inhibition of ... 38105606
KOPTK1 IC50 = 34.0 nM 7.47 Antiproliferative activity against human KOPT-K1 cells assessed as inhibition of... 38105606
Unchecked IC50 = 34.0 nM 7.47 Antiproliferative activity against human SKW-3 cells assessed as inhibition of c... 38105606
Unchecked IC50 = 34.0 nM 7.47 Antiproliferative activity against human DND41 cells assessed as inhibition of c... 38105606
Unchecked IC50 = 44.0 nM 7.36 Anticancer activity in human multiple myeloma cells 34974338
Exportin-1 IC50 = 55.0 nM 7.26 Inhibition of XPO1 in human HPBALL cells 36155354
HeLa IC50 = 430.0 nM 6.37 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 38105606
HEK-293T IC50 = 730.0 nM 6.14 Cytotoxicity against HEK293T cells assessed as inhibition of cell growth incubat... 38105606

Literature References

PubMed DOI Target Context # Activities
37468498 10.1038/s41467-023-40064-9 D(1A) dopamine receptor 4
37468498 10.1038/s41467-023-40064-9 Alpha-2A adrenergic receptor 3
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 2B 3
37468498 10.1038/s41467-023-40064-9 Progesterone receptor 3
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 1A 3
37468498 10.1038/s41467-023-40064-9 Estrogen receptor 3
37468498 10.1038/s41467-023-40064-9 Alpha-1A adrenergic receptor 3
37468498 10.1038/s41467-023-40064-9 Muscarinic acetylcholine receptor M2 3
37468498 10.1038/s41467-023-40064-9 Prostaglandin G/H synthase 1 3
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
37468498 10.1038/s41467-023-40064-9 Sodium-dependent dopamine transporter 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
37468498 10.1038/s41467-023-40064-9 Mu-type opioid receptor 2
37468498 10.1038/s41467-023-40064-9 Sodium-dependent serotonin transporter 2
37468498 10.1038/s41467-023-40064-9 Gamma-aminobutyric acid receptor subunit alpha-1 2
37468498 10.1038/s41467-023-40064-9 Muscarinic acetylcholine receptor M1 2
37468498 10.1038/s41467-023-40064-9 Adenosine receptor A1 2
32223194 10.1021/acs.jmedchem.9b01663 Exportin-1 2
37468498 10.1038/s41467-023-40064-9 Sodium-dependent noradrenaline transporter 2

Data from ChEMBL 36 via Core Engine