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Compound Detail

CHEMBL317115

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Clc1cc2cccnc2c2ncccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL317115
Phase Preclinical
Structure Type MOL
InChI Key XDUUQOQFSWSZSM-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

214.7
MW (Da)
3.44
ALogP
2
HBA
0
HBD
25.8
PSA (Ų)
0.54
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 C12H7ClN2
MW 214.66
Aromatic Rings 3
Heavy Atoms 15
NP-Likeness -0.88

Activity Summary

EC50 4 meas. best 5.7
IC50 4 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
No relevant target
CHEMBL2362975
 IC50 6.0 6.0 1000.0 2
C-C chemokine receptor type 1
CHEMBL2413
 EC50 5.7 5.7 1995.3 2
C-C chemokine receptor type 8
CHEMBL4596
 EC50 5.52 5.51 3000.0 2
C-C chemokine receptor type 1
CHEMBL2413
 IC50 5.3 5.295 5011.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
No relevant target IC50 = 1000.0 nM 6.0 Binding affinity to Zn(II) after 2 hrs using FluoZin-3 by fuorescence assay 22957890
No relevant target IC50 = 1000.0 nM 6.0 Binding affinity to Zn(II) after 2 hrs using FluoZin-3 by fuorescence assay 22957890
C-C chemokine receptor type 1 EC50 = 1995.26 nM 5.7 Allosteric modulation at human CCR1 transfected in COS7 cells coexpressing chime... 22957890
C-C chemokine receptor type 1 EC50 = 2000.0 nM 5.7 Allosteric modulation at human CCR1 transfected in COS7 cells coexpressing chime... 22957890
C-C chemokine receptor type 8 EC50 = 3000.0 nM 5.52 Allosteric modulation at human CCR8 transfected in COS7 cells assessed as [3H]IP... 22957890
C-C chemokine receptor type 8 EC50 = 3162.28 nM 5.5 Allosteric modulation at human CCR8 transfected in COS7 cells assessed as [3H]IP... 22957890
C-C chemokine receptor type 1 IC50 = 5011.87 nM 5.3 Displacement of [125I]-CCL3 from human CCR1 transfected in COS7 cells coexpressi... 22957890
C-C chemokine receptor type 1 IC50 = 5100.0 nM 5.29 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 1 7
22957890 10.1021/jm301121j C-C chemokine receptor type 8 4
22957890 10.1021/jm301121j C-C chemokine receptor type 5 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