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Compound Detail

CHEMBL2205808

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COc1ccnc(-c2cc(OC)ccn2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2205808
Phase Preclinical
Structure Type MOL
InChI Key IMEVSAIFJKKDAP-UHFFFAOYSA-N
4
Targets
12
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

216.2
MW (Da)
2.16
ALogP
4
HBA
0
HBD
44.2
PSA (Ų)
0.79
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H12N2O2
MW 216.24
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness -0.28

Activity Summary

EC50 6 meas. best 5.3
IC50 6 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
No relevant target
CHEMBL2362975
 IC50 5.7 5.7 1995.3 2
C-C chemokine receptor type 8
CHEMBL4596
 EC50 5.3 5.285 5011.9 2
C-C chemokine receptor type 1
CHEMBL2413
 EC50 5.0 5.0 10000.0 2
C-C chemokine receptor type 5
CHEMBL274
 EC50 4.7 4.68 19952.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
No relevant target IC50 = 1995.26 nM 5.7 Binding affinity to Zn(II) after 2 hrs using FluoZin-3 by fuorescence assay 22957890
No relevant target IC50 = 2000.0 nM 5.7 Binding affinity to Zn(II) after 2 hrs using FluoZin-3 by fuorescence assay 22957890
C-C chemokine receptor type 8 EC50 = 5011.87 nM 5.3 Allosteric modulation at human CCR8 transfected in COS7 cells assessed as [3H]IP... 22957890
C-C chemokine receptor type 8 EC50 = 5400.0 nM 5.27 Allosteric modulation at human CCR8 transfected in COS7 cells assessed as [3H]IP... 22957890
C-C chemokine receptor type 1 EC50 = 10000.0 nM 5.0 Allosteric modulation at human CCR1 transfected in COS7 cells coexpressing chime... 22957890
C-C chemokine receptor type 1 EC50 = 10000.0 nM 5.0 Allosteric modulation at human CCR1 transfected in COS7 cells coexpressing chime... 22957890
C-C chemokine receptor type 5 EC50 = 19952.62 nM 4.7 Allosteric modulation at human CCR5 transfected in COS7 cells coexpressing chime... 22957890
C-C chemokine receptor type 5 EC50 = 22000.0 nM 4.66 Allosteric modulation at human CCR5 transfected in COS7 cells coexpressing chime... 22957890

Literature References

PubMed DOI Target Context # Activities
22957890 10.1021/jm301121j C-C chemokine receptor type 5 7
22957890 10.1021/jm301121j C-C chemokine receptor type 1 7
22957890 10.1021/jm301121j C-C chemokine receptor type 8 4
22957890 10.1021/jm301121j No relevant target 2

Data from ChEMBL 36 via Core Engine