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Compound Detail

CHEMBL478168

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c1ccc(CNCc2ccc(CN3CCCNCCNCCCNCC3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL478168
Phase Preclinical
Structure Type MOL
InChI Key YRMKTQNDPSHONR-UHFFFAOYSA-N
2
Targets
20
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

409.6
MW (Da)
2.34
ALogP
5
HBA
4
HBD
51.4
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H39N5
MW 409.62
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.79

Activity Summary

Ki 19 meas. best 6.77
EC50 1 meas. best 6.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-X-C chemokine receptor type 4
CHEMBL2107
 Ki 6.77 5.6206 170.0 18
Human immunodeficiency virus 1
CHEMBL378
 EC50 6.31 6.31 491.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-X-C chemokine receptor type 4 Ki = 170.0 nM 6.77 Antagonist activity at human CXCR4 F172A mutant expressed in COS7 cells coexpres... 17599916
C-X-C chemokine receptor type 4 Ki = 340.0 nM 6.47 Antagonist activity at human CXCR4 T287A mutant expressed in COS7 cells coexpres... 17599916
C-X-C chemokine receptor type 4 Ki = 420.0 nM 6.38 Antagonist activity at human CXCR4 I284A mutant expressed in COS7 cells coexpres... 17599916
C-X-C chemokine receptor type 4 Ki = 440.0 nM 6.36 Antagonist activity at human CXCR4 L120F mutant expressed in COS7 cells coexpres... 17599916
Human immunodeficiency virus 1 EC50 = 491.0 nM 6.31 Antiviral activity against HIV1 3B infected in human MT4 cells assessed as inhib... 20043638
C-X-C chemokine receptor type 4 Ki = 910.0 nM 6.04 Antagonist activity at transmembrane domain 6 of human CXCR4 I259A mutant expres... 17599916
C-X-C chemokine receptor type 4 Ki = 1300.0 nM 5.89 Antagonist activity at human CXCR4 V196A mutant expressed in COS7 cells coexpres... 17599916
C-X-C chemokine receptor type 4 Ki = 1700.0 nM 5.77 Antagonist activity at human wild type CXCR4 expressed in COS7 cells coexpressin... 17599916
C-X-C chemokine receptor type 4 Ki = 1700.0 nM 5.77 Binding affinity to CXCR4 (unknown origin) assessed as inhibition constant 28165741
C-X-C chemokine receptor type 4 Ki = 1800.0 nM 5.75 Antagonist activity at human CXCR4 H281A mutant expressed in COS7 cells coexpres... 17599916
C-X-C chemokine receptor type 4 Ki = 2300.0 nM 5.64 Antagonist activity at human CXCR4 D262N mutant expressed in COS7 cells coexpres... 17599916
C-X-C chemokine receptor type 4 Ki = 3100.0 nM 5.51 Antagonist activity at human CXCR4 I259W mutant expressed in COS7 cells coexpres... 17599916
C-X-C chemokine receptor type 4 Ki = 7200.0 nM 5.14 Antagonist activity at human CXCR4 Q200W mutant expressed in COS7 cells coexpres... 17599916
C-X-C chemokine receptor type 4 Ki = 7200.0 nM 5.14 Antagonist activity at human CXCR4 H203A mutant expressed in COS7 cells coexpres... 17599916
C-X-C chemokine receptor type 4 Ki = 8800.0 nM 5.06 Antagonist activity at human CXCR4 Y255A mutant expressed in COS7 cells coexpres... 17599916
C-X-C chemokine receptor type 4 Ki = 11000.0 nM 4.96 Antagonist activity at human CXCR4 E288A mutant expressed in COS7 cells coexpres... 17599916
C-X-C chemokine receptor type 4 Ki = 12000.0 nM 4.92 Antagonist activity at human CXCR4 Q200A mutant expressed in COS7 cells coexpres... 17599916
C-X-C chemokine receptor type 4 Ki = 14000.0 nM 4.85 Antagonist activity at human CXCR4 D171N mutant expressed in COS7 cells coexpres... 17599916
C-X-C chemokine receptor type 4 Ki = 18000.0 nM 4.75 Antagonist activity at human CXCR4 H113A mutant expressed in COS7 cells coexpres... 17599916

Literature References

PubMed DOI Target Context # Activities
17599916 10.1074/jbc.m704739200 C-X-C chemokine receptor type 4 36
20043638 10.1021/jm901530b Human immunodeficiency virus 1 1
20043638 10.1021/jm901530b MT4 1
28165741 10.1021/acs.jmedchem.6b01309 C-X-C chemokine receptor type 4 1

Data from ChEMBL 36 via Core Engine