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Compound Detail

CHEMBL436283

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N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL436283
Phase Preclinical
Structure Type BOTH
InChI Key MBXBICVKLVYNKD-XFTNXAEASA-N
3
Targets
12
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

729.8
MW (Da)
-1.07
ALogP
8
HBA
12
HBD
289.5
PSA (Ų)
0.06
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H47N11O6
MW 729.84
Aromatic Rings 3
Heavy Atoms 53
NP-Likeness 0.62

Activity Summary

EC50 6 meas. best 7.68
IC50 6 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-X-C chemokine receptor type 4
CHEMBL2107
 IC50 8.4 7.3067 4.0 6
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.68 7.3867 21.0 3
C-X-C chemokine receptor type 4
CHEMBL2107
 EC50 7.17 7.17 68.0 1
Atypical chemokine receptor 3
CHEMBL2010631
 EC50 5.7 5.66 1995.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-X-C chemokine receptor type 4 IC50 = 4.0 nM 8.4 Inhibition of CXCR4 (unknown origin) 25082513
C-X-C chemokine receptor type 4 IC50 = 8.4 nM 8.08 Inhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) exp... 15857134
Human immunodeficiency virus 1 EC50 = 21.0 nM 7.68 Antiviral activity against Human immunodeficiency virus 1 3B infected in human H... 24900333
Human immunodeficiency virus 1 EC50 = 21.0 nM 7.68 Antiviral activity against Human immunodeficiency virus 1 NL4.3 infected in huma... 24900333
C-X-C chemokine receptor type 4 IC50 = 35.0 nM 7.46 Displacement of [125I]SDF1 from human CXCR4 expressed in CHO cells 18539453
C-X-C chemokine receptor type 4 EC50 = 68.0 nM 7.17 Antagonist activity at CXCR4 (unknown origin) 38959684
C-X-C chemokine receptor type 4 IC50 = 84.0 nM 7.08 Displacement of [125I]SDF-1alpha from CXCR4 expressed in HEK293 cell membrane af... 22352868
C-X-C chemokine receptor type 4 IC50 = 126.0 nM 6.9 Displacement of [125I]-SDF-1alpha from CXCR4 receptor expressed in HEK293 cells ... 24900333
Human immunodeficiency virus 1 EC50 = 160.0 nM 6.8 Antiviral activity against X4-tropic HIV1 NL4.3 infected in human MT4 cells asse... 22579418
C-X-C chemokine receptor type 4 IC50 = 1200.0 nM 5.92 Inhibition of [125I]SDF-1alpha binding to CXCR4 (unknown origin) expressed in HE... 26042340
Atypical chemokine receptor 3 EC50 = 1995.26 nM 5.7 Agonist activity at CXCR7 (unknown origin) expressed in HEK293E cells co-transfe... 26042340
Atypical chemokine receptor 3 EC50 = 2400.0 nM 5.62 Agonist activity at CXCR7 (unknown origin) expressed in HEK293E cells co-transfe... 26042340

Literature References

PubMed DOI Target Context # Activities
24900333 10.1021/ml200047e Human immunodeficiency virus 1 3
26042340 10.1021/acs.jmedchem.5b00216 Atypical chemokine receptor 3 3
15857134 10.1021/jm050009h C-X-C chemokine receptor type 4 1
18539453 10.1016/j.bmcl.2008.05.092 C-X-C chemokine receptor type 4 1
22352868 10.1021/jm2016914 C-X-C chemokine receptor type 4 1
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
24900333 10.1021/ml200047e C-X-C chemokine receptor type 4 1
25082513 10.1016/j.bmc.2014.07.004 C-X-C chemokine receptor type 4 1
26042340 10.1021/acs.jmedchem.5b00216 C-X-C chemokine receptor type 4 1
38959684 10.1016/j.bmc.2024.117811 C-X-C chemokine receptor type 4 1

Data from ChEMBL 36 via Core Engine