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Compound Detail

CHEMBL18442

PLERIXAFOR
💊 Approved Drug
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💊 Approved Drug
c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL18442
Name PLERIXAFOR
Phase Approved
Structure Type MOL
InChI Key YIQPUIGJQJDJOS-UHFFFAOYSA-N
Therapeutic ✓ Yes

Known Names

AMD 3100 AMD3100 JM 3100 Mozobil Plerixafor Plerixafor accord Plerixafor hydrochloride Plerixafor octahydrochloride SID 791
15
Targets
151
Activities
3
Assay Types
3
PK Parameters
20
Publications
9
Known Names
20
Indications
1
Mechanisms

Molecular Properties

502.8
MW (Da)
0.42
ALogP
8
HBA
6
HBD
78.7
PSA (Ų)
0.35
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 2008
Availability Prescription
Chirality Achiral

Routes of Administration

Parenteral

Flags

Natural Product First in Class
USAN Stem -ixafor
USAN Year 2004

Extended Properties

Molecular Formula C28H54N8
MW 502.80
Aromatic Rings 1
Heavy Atoms 36
NP-Likeness -0.40

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
C-X-C chemokine receptor type 4 partial agonist PARTIAL AGONIST C-X-C chemokine receptor type 4 ✓ ✓

Indications

Hematopoietic Stem Cell Transplantation Lymphoma Lymphoma, Non-Hodgkin Lymphoma, Non-Hodgkin Multiple Myeloma Neoplasms Neoplasms Anemia, Sickle Cell Fanconi Anemia Gliosarcoma Granulomatous Disease, Chronic Head and Neck Neoplasms Hematologic Neoplasms Hodgkin Disease Lymphoma, Large B-Cell, Diffuse Lymphoma, T-Cell Lymphopenia Pancreatic Neoplasms Scleroderma, Systemic beta-Thalassemia

ATC Classification

L03AX16
plerixafor
Level 1: ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
Level 2: IMMUNOSTIMULANTS

Activity Summary

IC50 67 meas. best 10.4
Ki 47 meas. best 8.56
EC50 37 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 2
CHEMBL4015
 IC50 10.4 10.225 0.0 2
C-X-C chemokine receptor type 4
CHEMBL2107
 IC50 9.09 7.0445 0.8 40
GHOST CXCR4
CHEMBL612253
 IC50 9.02 9.02 0.9 1
Human immunodeficiency virus 2
CHEMBL380
 EC50 9.0 8.6433 1.0 3
Human immunodeficiency virus 1
CHEMBL378
 EC50 9.0 7.6667 1.0 27
Human immunodeficiency virus 1
CHEMBL378
 IC50 8.64 7.6958 2.3 19
Histamine H3 receptor
CHEMBL264
 Ki 8.56 8.56 2.7 1
PBMC
CHEMBL613107
 EC50 8.42 8.42 3.8 1
Stromal cell-derived factor 1
CHEMBL3286074
 IC50 8.24 7.23 5.7 2
Unchecked
CHEMBL612545
 IC50 7.57 7.57 27.0 1
MT4
CHEMBL388
 EC50 7.19 7.19 65.0 1
C-X-C chemokine receptor type 4
CHEMBL5556
 IC50 7.0 6.985 100.0 2
CEM-SS
CHEMBL614548
 EC50 6.9 6.9 127.0 1
C-X-C chemokine receptor type 4
CHEMBL2107
 Ki 6.85 5.7349 140.0 43
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 6.09 6.09 803.6 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 5.99 5.99 1014.0 1
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 5.75 5.75 1776.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 7152.0 ng.hr.mL-1 Mus musculus
Cmax 6.2 ug.mL-1 Mus musculus
T1/2 1.4 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 2 IC50 = 0.04 nM 10.4 Displacement of [125I]SDF1alpha from CCR2/CXCR4 expressed in CHOK1 cells 17715128
C-C chemokine receptor type 2 IC50 = 0.09 nM 10.05 Displacement of [125I]MCP1 from CCR2/CXCR4 expressed in CHOK1 cells 17715128
C-X-C chemokine receptor type 4 IC50 = 0.81 nM 9.09 Inhibition of CXCR4 (unknown origin) 28165741
C-X-C chemokine receptor type 4 IC50 = 0.81 nM 9.09 Displacement of [125I]SDF1alpha from CXCR4 expressed in CHOK1 cells 17715128
GHOST CXCR4 IC50 = 0.95 nM 9.02 Inhibitory concentration of compound against HIV-1 LAI strain in GHOST CXCR4 cel... 14698189
Human immunodeficiency virus 2 EC50 = 1.0 nM 9.0 Antiviral activity against HIV-2 37210838
Human immunodeficiency virus 1 EC50 = 1.0 nM 9.0 Antiviral activity against HIV-1 37210838
Human immunodeficiency virus 1 EC50 = 2.0 nM 8.7 Antiviral activity against HIV1 3B infected in human MT4 cells assessed as reduc... 26974376
Human immunodeficiency virus 2 EC50 = 2.0 nM 8.7 Antiviral activity against HIV2 ROD infected in human MT4 cells assessed as redu... 26974376
Human immunodeficiency virus 1 IC50 = 2.3 nM 8.64 Antiviral activity against T20-resistant HIV1 NL4-3 infected in HEK293 cells ass... 19451305
Human immunodeficiency virus 1 IC50 = 2.4 nM 8.62 Antiviral activity against HIV1 clinical isolate 10 infected in U87.CD4 cells ex... 17599916
Histamine H3 receptor Ki = 2.744 nM 8.56 PDSP Secondary Binding target: HRH3 - Compounds are tested at 10 uM concentratio... -
C-X-C chemokine receptor type 4 IC50 = 2.9 nM 8.54 Antagonist activity at CXCR4 receptor in SDF-1alpha-stimulated human SUP-T1 cell... 32492596
Human immunodeficiency virus 1 EC50 = 3.0 nM 8.52 Antiviral activity against HIV1 3B 29500940
Human immunodeficiency virus 1 IC50 = 3.0 nM 8.52 Antiviral activity against X4-tropic HIV1 3B assessed as inhibition of viral att... 19053768
Human immunodeficiency virus 1 IC50 = 3.0 nM 8.52 Antiviral activity against HIV1 clinical isolate 10 infected in U87.CD4 cells ex... 17599916
C-X-C chemokine receptor type 4 IC50 = 3.1 nM 8.51 Antagonist activity at CXCR4 receptor in SDF-1alpha-stimulated human SUP-T1 cell... 35124530
Human immunodeficiency virus 1 EC50 = 3.6 nM 8.44 Antiviral activity against HIV1 NL4.3 in human PBMC assessed as p24 antigen leve... 19805567
PBMC EC50 = 3.8 nM 8.42 Effective concentration of compound against HIV-1 89.6 strain in PBMC cells 14698189
Human immunodeficiency virus 1 EC50 = 4.0 nM 8.4 Antiviral activity against HIV1 3B infected in human MT4 cells assessed as inhib... 20043638

Literature References

PubMed DOI Target Context # Activities
17599916 10.1074/jbc.m704739200 C-X-C chemokine receptor type 4 87
19451305 10.1128/aac.01727-08 C-X-C chemokine receptor type 4 34
- 10.6019/CHEMBL5724696 U2OS 24
- 10.6019/CHEMBL5724696 TERT-RPE1 24
17599916 10.1074/jbc.m704739200 Human immunodeficiency virus 1 18
19451305 10.1128/aac.01727-08 Human immunodeficiency virus 1 15
18378713 10.1128/aac.00911-07 Human immunodeficiency virus 1 12
- 10.6019/CHEMBL4689842 Fibroblast 10
- 10.6019/CHEMBL4689842 HEK-293T 10
29314840 10.1021/acs.jmedchem.7b01322 Mus musculus 9
19805567 10.1128/aac.00827-09 Human immunodeficiency virus 1 8
- 10.6019/CHEMBL4689842 U2OS 8
17715128 10.1074/jbc.m705302200 C-C chemokine receptor type 2 7
16581247 10.1016/j.bmcl.2006.03.026 Rattus norvegicus 7
23157587 10.1021/jm301337y C-X-C chemokine receptor type 4 5
38863440 10.1021/acs.jmedchem.4c00184 Mus musculus 5
26094944 10.1016/j.bmc.2015.06.020 Human immunodeficiency virus 1 5
26094944 10.1016/j.bmc.2015.06.020 MT4 4
17116663 10.1128/aac.00853-06 Human immunodeficiency virus 1 4
19949052 10.1128/aac.00891-09 Human immunodeficiency virus 1 4

Data from ChEMBL 36 via Core Engine