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Compound Detail

CHEMBL1406895

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COC(=O)C1=NN(C(=O)c2cccc(Br)c2)C(O)(c2ccc(Cl)cc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1406895
Phase Preclinical
Structure Type MOL
InChI Key SQBIDZGSWLVWJR-UHFFFAOYSA-N
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

437.7
MW (Da)
3.32
ALogP
5
HBA
1
HBD
79.2
PSA (Ų)
0.75
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 C18H14BrClN2O4
MW 437.68
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.94

Activity Summary

EC50 4 meas. best 5.89
IC50 4 meas. best 4.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Streptokinase A
CHEMBL1293228
 EC50 5.89 5.89 1295.0 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.54 5.54 2895.0 1
Streptococcus
CHEMBL612313
 EC50 5.41 5.41 3870.0 1
Apelin receptor
CHEMBL1628481
 IC50 4.92 4.92 12100.0 1
C-X-C chemokine receptor type 5
CHEMBL1075315
 IC50 4.89 4.89 12964.0 1
Protein RecA
CHEMBL1741171
 EC50 4.86 4.86 13700.0 1
C-C chemokine receptor type 6
CHEMBL4423
 IC50 4.86 4.855 13700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Streptokinase A EC50 = 1295.0 nM 5.89 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus sp. 'group A' EC50 = 2895.0 nM 5.54 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus EC50 = 3870.0 nM 5.41 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Apelin receptor IC50 = 12100.0 nM 4.92 PUBCHEM_BIOASSAY: SAR analysis counterscreen of small molecule antagonists of th... -
C-X-C chemokine receptor type 5 IC50 = 12964.0 nM 4.89 PUBCHEM_BIOASSAY: SAR analysis counterscreen of small molecule antagonists of th... -
Protein RecA EC50 = 13700.0 nM 4.86 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
C-C chemokine receptor type 6 IC50 = 13700.0 nM 4.86 PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the CCR6 recepto... -
C-C chemokine receptor type 6 IC50 = 14100.0 nM 4.85 PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of th... -

Data from ChEMBL 36 via Core Engine