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Compound Detail

CHEMBL1557648

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O=C(Nc1nnc(-c2ccccc2)o1)c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1557648
Phase Preclinical
Structure Type MOL
InChI Key YZLBFDGNVDNPIB-UHFFFAOYSA-N
9
Targets
14
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

299.7
MW (Da)
3.64
ALogP
4
HBA
1
HBD
68.0
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H10ClN3O2
MW 299.72
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.97

Activity Summary

IC50 9 meas. best 6.71
EC50 5 meas. best 6.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.71 5.0733 195.0 3
Streptokinase A
CHEMBL1293228
 EC50 6.59 6.59 254.0 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 6.58 6.58 260.0 1
Streptococcus
CHEMBL612313
 EC50 6.17 6.17 670.0 1
Unchecked
CHEMBL612545
 EC50 5.5 5.5 3140.0 2
Kappa-type opioid receptor
CHEMBL237
 IC50 5.16 5.16 6880.0 1
C-C chemokine receptor type 6
CHEMBL4423
 IC50 4.96 4.82 11000.0 2
Apelin receptor
CHEMBL1628481
 IC50 4.86 4.86 13900.0 1
C-X-C chemokine receptor type 5
CHEMBL1075315
 IC50 4.76 4.76 17308.0 1
Exodeoxyribonuclease V
CHEMBL2095232
 IC50 4.35 4.35 44242.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 195.0 nM 6.71 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium... -
Streptokinase A EC50 = 254.0 nM 6.59 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus sp. 'group A' EC50 = 260.0 nM 6.58 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus EC50 = 670.0 nM 6.17 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Unchecked EC50 = 3140.0 nM 5.5 PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7 cel... -
Unchecked EC50 = 3150.0 nM 5.5 PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7K ce... -
Kappa-type opioid receptor IC50 = 6880.0 nM 5.16 PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa... -
C-C chemokine receptor type 6 IC50 = 11000.0 nM 4.96 PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the CCR6 recepto... -
Apelin receptor IC50 = 13900.0 nM 4.86 PUBCHEM_BIOASSAY: SAR analysis counterscreen of small molecule antagonists of th... -
C-X-C chemokine receptor type 5 IC50 = 17308.0 nM 4.76 PUBCHEM_BIOASSAY: SAR analysis counterscreen of small molecule antagonists of th... -
C-C chemokine receptor type 6 IC50 = 20700.0 nM 4.68 PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of th... -
Exodeoxyribonuclease V IC50 = 44242.0 nM 4.35 PUBCHEM_BIOASSAY: Counterscreen for AddAB inhibitors: absorbance-based bacterial... -
Unchecked IC50 = 46958.0 nM 4.33 PUBCHEM_BIOASSAY: Counterscreen for AddAB inhibitors: absorbance-based bacterial... -
Unchecked IC50 = 66515.0 nM 4.18 PUBCHEM_BIOASSAY: Absorbance-based bacterial cell-based high throughput dose res... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4888484 Plasmodium falciparum 2

Data from ChEMBL 36 via Core Engine