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Compound Detail

CHEMBL2205809

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Cc1cnc2c(ccc3cc(C)cnc32)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2205809
Phase Preclinical
Structure Type MOL
InChI Key KSACKJIWQPGKMJ-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
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

First in Class Prodrug

Extended Properties

Molecular Formula C14H12N2
MW 208.26
Aromatic Rings 3
Heavy Atoms 16
NP-Likeness -0.30

Activity Summary

EC50 6 meas. best 5.72
IC50 2 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
No relevant target
CHEMBL2362975
 IC50 6.1 6.08 794.3 2
C-C chemokine receptor type 5
CHEMBL274
 EC50 5.72 5.71 1900.0 2
C-C chemokine receptor type 1
CHEMBL2413
 EC50 5.31 5.305 4900.0 2
C-C chemokine receptor type 8
CHEMBL4596
 EC50 5.2 5.18 6309.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
No relevant target IC50 = 794.33 nM 6.1 Binding affinity to Zn(II) after 2 hrs using FluoZin-3 by fuorescence assay 22957890
No relevant target IC50 = 870.0 nM 6.06 Binding affinity to Zn(II) after 2 hrs using FluoZin-3 by fuorescence assay 22957890
C-C chemokine receptor type 5 EC50 = 1900.0 nM 5.72 Allosteric modulation at human CCR5 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 1 EC50 = 4900.0 nM 5.31 Allosteric modulation at human CCR1 transfected in COS7 cells coexpressing chime... 22957890
C-C chemokine receptor type 1 EC50 = 5011.87 nM 5.3 Allosteric modulation at human CCR1 transfected in COS7 cells coexpressing chime... 22957890
C-C chemokine receptor type 8 EC50 = 6309.57 nM 5.2 Allosteric modulation at human CCR8 transfected in COS7 cells assessed as [3H]IP... 22957890
C-C chemokine receptor type 8 EC50 = 7000.0 nM 5.16 Allosteric modulation at human CCR8 transfected in COS7 cells assessed as [3H]IP... 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