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Compound Detail

CHEMBL2205810

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Cc1cnc2c(ccc3cccnc32)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2205810
Phase Preclinical
Structure Type MOL
InChI Key PBIOPYCIDCAUBZ-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

194.2
MW (Da)
3.09
ALogP
2
HBA
0
HBD
25.8
PSA (Ų)
0.51
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H10N2
MW 194.24
Aromatic Rings 3
Heavy Atoms 15
NP-Likeness -0.74

Activity Summary

EC50 6 meas. best 6.2
IC50 2 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
No relevant target
CHEMBL2362975
 IC50 6.4 6.385 398.1 2
C-C chemokine receptor type 8
CHEMBL4596
 EC50 6.2 6.185 631.0 2
C-C chemokine receptor type 1
CHEMBL2413
 EC50 5.9 5.895 1258.9 2
C-C chemokine receptor type 5
CHEMBL274
 EC50 5.7 5.68 1995.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
No relevant target IC50 = 398.11 nM 6.4 Binding affinity to Zn(II) after 2 hrs using FluoZin-3 by fuorescence assay 22957890
No relevant target IC50 = 430.0 nM 6.37 Binding affinity to Zn(II) after 2 hrs using FluoZin-3 by fuorescence assay 22957890
C-C chemokine receptor type 8 EC50 = 630.96 nM 6.2 Allosteric modulation at human CCR8 transfected in COS7 cells assessed as [3H]IP... 22957890
C-C chemokine receptor type 8 EC50 = 670.0 nM 6.17 Allosteric modulation at human CCR8 transfected in COS7 cells assessed as [3H]IP... 22957890
C-C chemokine receptor type 1 EC50 = 1258.93 nM 5.9 Allosteric modulation at human CCR1 transfected in COS7 cells coexpressing chime... 22957890
C-C chemokine receptor type 1 EC50 = 1300.0 nM 5.89 Allosteric modulation at human CCR1 transfected in COS7 cells coexpressing chime... 22957890
C-C chemokine receptor type 5 EC50 = 1995.26 nM 5.7 Allosteric modulation at human CCR5 transfected in COS7 cells coexpressing chime... 22957890
C-C chemokine receptor type 5 EC50 = 2200.0 nM 5.66 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 6
22957890 10.1021/jm301121j C-C chemokine receptor type 1 6
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