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Compound Detail

CHEMBL316589

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Cc1ccnc2c1ccc1cccnc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL316589
Phase Preclinical
Structure Type MOL
InChI Key NAZZKEZTSOOCSZ-UHFFFAOYSA-N
5
Targets
16
Activities
2
Assay Types
0
PK Parameters
7
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 -0.43

Activity Summary

IC50 10 meas. best 6.6
EC50 6 meas. best 6.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
No relevant target
CHEMBL2362975
 IC50 6.6 5.9033 251.2 3
C-C chemokine receptor type 8
CHEMBL4596
 EC50 6.2 6.185 631.0 2
C-C chemokine receptor type 1
CHEMBL2413
 EC50 6.0 6.0 1000.0 2
C-C chemokine receptor type 5
CHEMBL274
 EC50 5.75 5.725 1800.0 2
Unchecked
CHEMBL612545
 IC50 4.89 4.69 12900.0 3
C-C chemokine receptor type 5
CHEMBL274
 IC50 4.2 4.19 63095.7 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
No relevant target IC50 = 251.19 nM 6.6 Binding affinity to Zn(II) after 2 hrs using FluoZin-3 by fuorescence assay 22957890
No relevant target IC50 = 270.0 nM 6.57 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 = 1000.0 nM 6.0 Allosteric modulation at human CCR1 transfected in COS7 cells coexpressing chime... 22957890
C-C chemokine receptor type 1 EC50 = 1000.0 nM 6.0 Allosteric modulation at human CCR1 transfected in COS7 cells coexpressing chime... 22957890
C-C chemokine receptor type 5 EC50 = 1800.0 nM 5.75 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
Unchecked IC50 = 12900.0 nM 4.89 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -
Unchecked IC50 = 19300.0 nM 4.71 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel... -
No relevant target IC50 = 28627.0 nM 4.54 PubChem BioAssay. Counterscreen for inhibitors of RecBCD: Absorbance-based cell-... -
Unchecked IC50 = 33923.0 nM 4.47 PubChem BioAssay. Absorbance-based bacterial cell-based high throughput dose res... -
C-C chemokine receptor type 5 IC50 = 63095.73 nM 4.2 Displacement of [125I]-CCL3 from human CCR5 transfected in COS7 cells coexpressi... 22957890
C-C chemokine receptor type 5 IC50 = 66000.0 nM 4.18 Displacement of [125I]-CCL3 from human CCR5 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
15139771 10.1021/jm031132g Plasmodium falciparum 2
22957890 10.1021/jm301121j No relevant target 2
15139771 10.1021/jm031132g Ferriprotoporphyrin IX 1
15139771 10.1021/jm031132g Histidine-rich protein PFHRP-II 1

Data from ChEMBL 36 via Core Engine