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Compound Detail

CHEMBL2311028

PLERIXAFOR OCTAHYDROCHLORIDE
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Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2311028
Name PLERIXAFOR OCTAHYDROCHLORIDE
Phase Preclinical
Structure Type MOL
InChI Key UEUPDYPUTTUXLJ-UHFFFAOYSA-N
Parent Compound CHEMBL18442
Active Moiety CHEMBL18442
2
Targets
15
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names

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
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H62Cl8N8
MW 794.48
Aromatic Rings 1
Heavy Atoms 36
NP-Likeness -0.40

Activity Summary

EC50 11 meas. best 9.0
IC50 4 meas. best 7.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 9.0 8.7155 1.0 11
C-X-C chemokine receptor type 4
CHEMBL2107
 IC50 7.91 7.0425 12.4 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 1.0 nM 9.0 Antiviral activity against HIV1 clade G (BCF-DIOUM) infected in human PBMCs asse... 22712652
Human immunodeficiency virus 1 EC50 = 1.0 nM 9.0 Antiviral activity against HIV1 clade F (BZ162) infected in human PBMCs assessed... 22712652
Human immunodeficiency virus 1 EC50 = 1.0 nM 9.0 Antiviral activity against HIV1 clade A/E (ID12) infected in human PBMCs assesse... 22712652
Human immunodeficiency virus 1 EC50 = 1.0 nM 9.0 Antiviral activity against HIV1 clade D (UG270) infected in human PBMCs assessed... 22712652
Human immunodeficiency virus 1 EC50 = 1.0 nM 9.0 Antiviral activity against HIV1 clade C (SM145) infected in human PBMCs assessed... 22712652
Human immunodeficiency virus 1 EC50 = 1.0 nM 9.0 Antiviral activity against HIV1 clade C (DJ259) infected in human PBMCs assessed... 22712652
Human immunodeficiency virus 1 EC50 = 1.0 nM 9.0 Antiviral activity against HIV1 clade B (BaL) infected in human PBMCs assessed a... 22712652
Human immunodeficiency virus 1 EC50 = 1.0 nM 9.0 Antiviral activity against HIV1 clade A (UG273) infected in human PBMCs assessed... 22712652
Human immunodeficiency virus 1 EC50 = 2.0 nM 8.7 Antiviral activity against HIV1 infected in MT4 cells expressing CXCR4 assessed ... 22909088
Human immunodeficiency virus 1 EC50 = 11.0 nM 7.96 Antiviral activity against HIV1 3B assessed as reduction in cytopathic effect in... 17034122
C-X-C chemokine receptor type 4 IC50 = 12.4 nM 7.91 Antagonist activity at CXCR4 21381769
C-X-C chemokine receptor type 4 IC50 = 30.0 nM 7.52 Antagonist activity at CXCR4 in human PBMC assessed as inhibition of HIV-1 3B in... 24936240
Human immunodeficiency virus 1 EC50 = 62.0 nM 7.21 Antiviral activity against X4-tropic HIV1 NL4.3 infected in human MT4 cells asse... 22579418
C-X-C chemokine receptor type 4 IC50 = 260.0 nM 6.58 Antagonist activity at human recombinant CXCR4 expressed in CHO cells assessed a... 22909088
C-X-C chemokine receptor type 4 IC50 = 695.0 nM 6.16 Antagonist activity at human CXCR4 expressed in human U87 cells expressing CD4 a... 21105715

Literature References

PubMed DOI Target Context # Activities
22712652 10.1021/jm300477h Human immunodeficiency virus 1 8
22909088 10.1021/jm300862u C-X-C chemokine receptor type 4 6
22909088 10.1021/jm300862u Unchecked 4
17034122 10.1021/jm0607810 MT4 2
22909088 10.1021/jm300862u Mus musculus 2
22909088 10.1021/jm300862u ADMET 2
22579418 10.1016/j.bmcl.2012.04.032 C-X-C chemokine receptor type 4 1
22579418 10.1016/j.bmcl.2012.04.032 Human immunodeficiency virus 1 1
22579418 10.1016/j.bmcl.2012.04.032 MT4 1
22424612 10.1016/j.ejmech.2012.02.041 Atypical chemokine receptor 3 1
21105715 10.1021/jm100786g C-C chemokine receptor type 3 1
22909088 10.1021/jm300862u Human immunodeficiency virus 1 1
21105715 10.1021/jm100786g C-C chemokine receptor type 5 1
21105715 10.1021/jm100786g C-X-C chemokine receptor type 4 1
17034122 10.1021/jm0607810 Human immunodeficiency virus 1 1
22909088 10.1021/jm300862u Voltage-gated inwardly rectifying potassium channel KCNH2 1
21381769 10.1021/jm1012374 C-X-C chemokine receptor type 4 1
24936240 10.1021/ml400183q C-X-C chemokine receptor type 4 1

Data from ChEMBL 36 via Core Engine