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Compound Detail

CHEMBL99384

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Cc1cnc2c(ccc3c(C)c(C)cnc32)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL99384
Phase Preclinical
Structure Type MOL
InChI Key NPAXPTHCUCUHPT-UHFFFAOYSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

236.3
MW (Da)
4.02
ALogP
2
HBA
0
HBD
25.8
PSA (Ų)
0.55
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 C16H16N2
MW 236.32
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -0.07

Activity Summary

EC50 6 meas. best 6.32
IC50 4 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
No relevant target
CHEMBL2362975
 IC50 6.8 6.8 158.5 2
C-C chemokine receptor type 8
CHEMBL4596
 EC50 6.32 6.31 480.0 2
C-C chemokine receptor type 5
CHEMBL274
 EC50 6.0 6.0 1000.0 2
C-C chemokine receptor type 1
CHEMBL2413
 EC50 5.82 5.81 1500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
No relevant target IC50 = 158.49 nM 6.8 Binding affinity to Zn(II) after 2 hrs using FluoZin-3 by fuorescence assay 22957890
No relevant target IC50 = 160.0 nM 6.8 Binding affinity to Zn(II) after 2 hrs using FluoZin-3 by fuorescence assay 22957890
C-C chemokine receptor type 8 EC50 = 480.0 nM 6.32 Allosteric modulation at human CCR8 transfected in COS7 cells assessed as [3H]IP... 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 5 EC50 = 1000.0 nM 6.0 Allosteric modulation at human CCR5 transfected in COS7 cells coexpressing chime... 22957890
C-C chemokine receptor type 5 EC50 = 1000.0 nM 6.0 Allosteric modulation at human CCR5 transfected in COS7 cells coexpressing chime... 22957890
C-C chemokine receptor type 1 EC50 = 1500.0 nM 5.82 Allosteric modulation at human CCR1 transfected in COS7 cells coexpressing chime... 22957890
C-C chemokine receptor type 1 EC50 = 1584.89 nM 5.8 Allosteric modulation at human CCR1 transfected in COS7 cells coexpressing chime... 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 5 6
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