Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2062277

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCCN(CCC)CCCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1.O=C(O)C(O)C(O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2062277
Phase Preclinical
Structure Type MOL
InChI Key YCAMCDZPALUJIJ-UHFFFAOYSA-N
Parent Compound CHEMBL1242211
Active Moiety CHEMBL1242211
2
Targets
28
Activities
2
Assay Types
7
PK Parameters
8
Publications
0
Known Names

Molecular Properties

479.7
MW (Da)
4.68
ALogP
6
HBA
1
HBD
56.2
PSA (Ų)
0.28
QED
0
Ro5 Violations
17
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H51N7O6
MW 629.80
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.66

Activity Summary

IC50 23 meas. best 9.4
EC50 5 meas. best 9.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 9.48 9.12 0.3 5
Human immunodeficiency virus 1
CHEMBL378
 IC50 9.4 9.22 0.4 7
C-X-C chemokine receptor type 4
CHEMBL2107
 IC50 9.3 8.825 0.5 16

Pharmacokinetic Data

Parameter Value Units Species
AUC 325.0 ng.hr.mL-1 Rattus norvegicus
CL 65.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 179.9 nM Rattus norvegicus
F 25.6 % Rattus norvegicus
T1/2 99.0 hr Rattus norvegicus
Tmax 2.3 hr Rattus norvegicus
Vd 374.0 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 0.33 nM 9.48 Antiviral activity against HIV1 X4 infected in human PBMC assessed as inhibition... 19451305
Human immunodeficiency virus 1 EC50 = 0.38 nM 9.42 Antiviral activity against HIV1 89.6 infected in human PBMC assessed as inhibiti... 19451305
Human immunodeficiency virus 1 IC50 = 0.4 nM 9.4 Antiviral activity against T20-resistant HIV1 NL4-3 infected in HEK293 cells ass... 19451305
Human immunodeficiency virus 1 IC50 = 0.5 nM 9.3 Antiviral activity against HIV1 NL4-3 infected in HEK293 cells assessed as inhib... 19451305
C-X-C chemokine receptor type 4 IC50 = 0.5 nM 9.3 Inhibition of Mab 12G5 binding to CXCR4 D181A mutant expressed in HEK293 cells 19451305
C-X-C chemokine receptor type 4 IC50 = 0.5 nM 9.3 Inhibition of Mab 12G5 binding to CXCR4 H203A mutant expressed in HEK293 cells 19451305
Human immunodeficiency virus 1 IC50 = 0.6 nM 9.22 Antiviral activity against HIV1 HXB2 infected in HEK293 cells assessed as inhibi... 19451305
Human immunodeficiency virus 1 IC50 = 0.6 nM 9.22 Antiviral activity against NRTI-resistant HIV1 HXB2 infected in HEK293 cells ass... 19451305
C-X-C chemokine receptor type 4 IC50 = 0.61 nM 9.21 Displacement of [125I]SDF-1alpha form CXCR4 expressed in CHO cells by scintillat... 19451305
Human immunodeficiency virus 1 IC50 = 0.7 nM 9.15 Antiviral activity against multidrug resistant HIV1 HXB2 infected in HEK293 cell... 19451305
Human immunodeficiency virus 1 IC50 = 0.7 nM 9.15 Antiviral activity against PI-resistant HIV1 HXB2 infected in HEK293 cells asses... 19451305
Human immunodeficiency virus 1 IC50 = 0.8 nM 9.1 Antiviral activity against NNRTI-resistant HIV1 HXB2 infected in HEK293 cells as... 19451305
C-X-C chemokine receptor type 4 IC50 = 0.8 nM 9.1 Inhibition of Mab 12G5 binding to CXCR4 H113A mutant expressed in HEK293 cells 19451305
C-X-C chemokine receptor type 4 IC50 = 1.0 nM 9.0 Inhibition of Mab 12G5 binding to CXCR4 E275A mutant expressed in HEK293 cells 19451305
C-X-C chemokine receptor type 4 IC50 = 1.0 nM 9.0 Inhibition of Mab 12G5 binding to CXCR4 V280A mutant expressed in HEK293 cells 19451305
Human immunodeficiency virus 1 EC50 = 1.1 nM 8.96 Antiviral activity against HIV1 NL4-3 infected in human PBMC assessed as inhibit... 19451305
C-X-C chemokine receptor type 4 IC50 = 1.2 nM 8.92 Inhibition of Mab 12G5 binding to CXCR4 I284A mutant expressed in HEK293 cells 19451305
Human immunodeficiency virus 1 EC50 = 1.3 nM 8.89 Antiviral activity against HIV1 A018G infected in human PBMC assessed as inhibit... 19451305
C-X-C chemokine receptor type 4 IC50 = 1.3 nM 8.89 Inhibition of Mab 12G5 binding to CXCR4 W283A mutant expressed in HEK293 cells 19451305
Human immunodeficiency virus 1 EC50 = 1.4 nM 8.85 Antiviral activity against HIV1 A018H infected in human PBMC assessed as inhibit... 19451305

Literature References

PubMed DOI Target Context # Activities
19451305 10.1128/aac.01727-08 C-X-C chemokine receptor type 4 42
19451305 10.1128/aac.01727-08 Human immunodeficiency virus 1 16
19451305 10.1128/aac.01727-08 Rattus norvegicus 7
19451305 10.1128/aac.01727-08 C-C chemokine receptor type 1 1
19451305 10.1128/aac.01727-08 C-C chemokine receptor type 2 1
19451305 10.1128/aac.01727-08 C-C chemokine receptor type 4 1
19451305 10.1128/aac.01727-08 C-C chemokine receptor type 5 1
19451305 10.1128/aac.01727-08 C-X-C chemokine receptor type 1 1

Data from ChEMBL 36 via Core Engine