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Compound Detail

CHEMBL3581264

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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)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3581264
Phase Preclinical
Structure Type BOTH
InChI Key AVNDVFCGYOONJV-LUKCZKMGSA-N
1
Targets
11
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

769.9
MW (Da)
-0.20
ALogP
8
HBA
11
HBD
280.7
PSA (Ų)
0.07
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 C39H51N11O6
MW 769.91
Aromatic Rings 3
Heavy Atoms 56
NP-Likeness 0.50

Activity Summary

EC50 10 meas. best 7.13
IC50 1 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Atypical chemokine receptor 3
CHEMBL2010631
 EC50 7.13 6.317 74.0 10
Atypical chemokine receptor 3
CHEMBL2010631
 IC50 5.82 5.82 1500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Atypical chemokine receptor 3 EC50 = 74.0 nM 7.13 Agonist activity at CXCR7 (unknown origin) expressed in HEK293E cells co-transfe... 26042340
Atypical chemokine receptor 3 EC50 = 79.43 nM 7.1 Agonist activity at CXCR7 (unknown origin) expressed in HEK293E cells co-transfe... 26042340
Atypical chemokine receptor 3 EC50 = 125.89 nM 6.9 Agonist activity at wild type CXCR7 (unknown origin) expressed in HEK293E cells ... 26042340
Atypical chemokine receptor 3 EC50 = 190.0 nM 6.72 Agonist activity at wild type CXCR7 (unknown origin) expressed in HEK293E cells ... 26042340
Atypical chemokine receptor 3 EC50 = 360.0 nM 6.44 Agonist activity at CXCR7 S198R mutant (unknown origin) expressed in HEK293E cel... 26042340
Atypical chemokine receptor 3 EC50 = 398.11 nM 6.4 Agonist activity at CXCR7 S198R mutant (unknown origin) expressed in HEK293E cel... 26042340
Atypical chemokine receptor 3 EC50 = 1500.0 nM 5.82 Agonist activity at CXCR7 D275N mutant (unknown origin) expressed in HEK293E cel... 26042340
Atypical chemokine receptor 3 IC50 = 1500.0 nM 5.82 Inhibition of [125I]SDF-1alpha binding to CXCR7 (unknown origin) expressed in CH... 26042340
Atypical chemokine receptor 3 EC50 = 1584.89 nM 5.8 Agonist activity at CXCR7 D275N mutant (unknown origin) expressed in HEK293E cel... 26042340
Atypical chemokine receptor 3 EC50 = 3500.0 nM 5.46 Agonist activity at CXCR7 D179N mutant (unknown origin) expressed in HEK293E cel... 26042340
Atypical chemokine receptor 3 EC50 = 3981.07 nM 5.4 Agonist activity at CXCR7 D179N mutant (unknown origin) expressed in HEK293E cel... 26042340

Literature References

PubMed DOI Target Context # Activities
26042340 10.1021/acs.jmedchem.5b00216 Atypical chemokine receptor 3 11
26042340 10.1021/acs.jmedchem.5b00216 C-X-C chemokine receptor type 4 1

Data from ChEMBL 36 via Core Engine