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Compound Detail

CHEMBL375781

NEOCUPROINE
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Cc1ccc2ccc3ccc(C)nc3c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL375781
Name NEOCUPROINE
Phase Preclinical
Structure Type MOL
InChI Key IYRGXJIJGHOCFS-UHFFFAOYSA-N
8
Targets
18
Activities
2
Assay Types
0
PK Parameters
15
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 -0.61

Activity Summary

EC50 9 meas. best 7.61
IC50 9 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 7.61 7.31 24.3 2
ScN2a
CHEMBL613872
 IC50 7.1 7.1 80.0 1
Unchecked
CHEMBL612545
 EC50 6.88 6.88 133.0 1
Unchecked
CHEMBL612545
 IC50 6.31 5.64 490.0 3
Trypanosoma brucei brucei
CHEMBL612851
 IC50 6.25 6.25 557.0 1
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 6.0 6.0 999.0 1
C-C chemokine receptor type 1
CHEMBL2413
 EC50 5.8 5.8 1584.9 2
No relevant target
CHEMBL2362975
 IC50 5.1 5.09 7943.3 2
C-C chemokine receptor type 5
CHEMBL274
 IC50 4.52 4.51 30000.0 2
C-C chemokine receptor type 5
CHEMBL274
 EC50 4.2 4.185 63095.7 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 24.34 nM 7.61 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
ScN2a IC50 = 80.0 nM 7.1 Inhibition of PrP-res formation in mouse ScN2a cells relative to control 16987659
Plasmodium falciparum EC50 = 97.1 nM 7.01 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Unchecked EC50 = 133.0 nM 6.88 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
Unchecked IC50 = 490.0 nM 6.31 PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun... -
Trypanosoma brucei brucei IC50 = 557.0 nM 6.25 DNDI: Inhibition of Human African Trypanosomiasis (HAT), STIB 795, in vitro -
ATP-dependent molecular chaperone HSP82 EC50 = 999.0 nM 6.0 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
Unchecked IC50 = 1400.0 nM 5.85 PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co... -
C-C chemokine receptor type 1 EC50 = 1584.89 nM 5.8 Allosteric modulation at human CCR1 transfected in COS7 cells coexpressing chime... 22957890
C-C chemokine receptor type 1 EC50 = 1600.0 nM 5.8 Allosteric modulation at human CCR1 transfected in COS7 cells coexpressing chime... 22957890
No relevant target IC50 = 7943.28 nM 5.1 Binding affinity to Zn(II) after 2 hrs using FluoZin-3 by fuorescence assay 22957890
No relevant target IC50 = 8400.0 nM 5.08 Binding affinity to Zn(II) after 2 hrs using FluoZin-3 by fuorescence assay 22957890
Unchecked IC50 = 17420.0 nM 4.76 Inhibition of synthetic amyloid beta-42 oligomerization by ELISA 17284452
C-C chemokine receptor type 5 IC50 = 30000.0 nM 4.52 Displacement of [125I]-CCL3 from human CCR5 transfected in COS7 cells coexpressi... 22957890
C-C chemokine receptor type 5 IC50 = 31622.78 nM 4.5 Displacement of [125I]-CCL3 from human CCR5 transfected in COS7 cells coexpressi... 22957890
C-C chemokine receptor type 5 EC50 = 63095.73 nM 4.2 Allosteric modulation at human CCR5 transfected in COS7 cells coexpressing chime... 22957890
C-C chemokine receptor type 5 EC50 = 67000.0 nM 4.17 Allosteric modulation at human CCR5 transfected in COS7 cells coexpressing chime... 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 6
17284452 10.1074/jbc.m608207200 Unchecked 4
16987659 10.1016/j.bmcl.2006.08.115 ScN2a 2
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 2
19640715 10.1016/j.bmcl.2009.07.082 Unchecked 2
22957890 10.1021/jm301121j C-C chemokine receptor type 8 2
22957890 10.1021/jm301121j No relevant target 2
16987659 10.1016/j.bmcl.2006.08.115 Unchecked 1
16987659 10.1016/j.bmcl.2006.08.115 ADMET 1
18579783 10.1073/pnas.0802982105 Unchecked 1
18579783 10.1073/pnas.0802982105 Huh-7 1
- 10.6019/CHEMBL2094269 Trypanosoma brucei brucei 1
- 10.6019/CHEMBL2094269 MRC5 1
30343193 10.1016/j.ejmech.2018.10.027 Unchecked 1

Data from ChEMBL 36 via Core Engine