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

CHEMBL593442

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
Cc1ccnc2c1ccc1c(C)ccnc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL593442
Phase Preclinical
Structure Type MOL
InChI Key JIVLDFFWTQYGSR-UHFFFAOYSA-N
4
Targets
12
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

208.3
MW (Da)
3.40
ALogP
2
HBA
0
HBD
25.8
PSA (Ų)
0.53
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C14H12N2
MW 208.26
Aromatic Rings 3
Heavy Atoms 16
NP-Likeness -0.18

Activity Summary

EC50 6 meas. best 6.3
IC50 6 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
No relevant target
CHEMBL2362975
 IC50 6.51 6.505 310.0 2
C-C chemokine receptor type 8
CHEMBL4596
 EC50 6.3 6.29 501.2 2
C-C chemokine receptor type 1
CHEMBL2413
 EC50 6.1 6.085 794.3 2
C-C chemokine receptor type 5
CHEMBL274
 EC50 5.6 5.59 2511.9 2
C-C chemokine receptor type 1
CHEMBL2413
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
No relevant target IC50 = 310.0 nM 6.51 Binding affinity to Zn(II) after 2 hrs using FluoZin-3 by fuorescence assay 22957890
No relevant target IC50 = 316.23 nM 6.5 Binding affinity to Zn(II) after 2 hrs using FluoZin-3 by fuorescence assay 22957890
C-C chemokine receptor type 8 EC50 = 501.19 nM 6.3 Allosteric modulation at human CCR8 transfected in COS7 cells assessed as [3H]IP... 22957890
C-C chemokine receptor type 8 EC50 = 520.0 nM 6.28 Allosteric modulation at human CCR8 transfected in COS7 cells assessed as [3H]IP... 22957890
C-C chemokine receptor type 1 EC50 = 794.33 nM 6.1 Allosteric modulation at human CCR1 transfected in COS7 cells coexpressing chime... 22957890
C-C chemokine receptor type 1 EC50 = 850.0 nM 6.07 Allosteric modulation at human CCR1 transfected in COS7 cells coexpressing chime... 22957890
C-C chemokine receptor type 5 EC50 = 2511.89 nM 5.6 Allosteric modulation at human CCR5 transfected in COS7 cells coexpressing chime... 22957890
C-C chemokine receptor type 5 EC50 = 2600.0 nM 5.58 Allosteric modulation at human CCR5 transfected in COS7 cells coexpressing chime... 22957890
C-C chemokine receptor type 1 IC50 = 100000.0 nM 4.0 Displacement of [125I]-CCL3 from human CCR1 transfected in COS7 cells coexpressi... 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
19896385 10.1016/j.bmc.2009.09.055 Nucleic Acid 1

Data from ChEMBL 36 via Core Engine