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Compound Detail

CHEMBL1542959

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COc1c(N2CCN(C(S)=Nc3ccccc3F)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1542959
Phase Preclinical
Structure Type MOL
InChI Key GLFHZDRJFZWIQP-UHFFFAOYSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

528.6
MW (Da)
4.45
ALogP
6
HBA
2
HBD
87.4
PSA (Ų)
0.29
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H26F2N4O4S
MW 528.58
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -0.67

Activity Summary

IC50 6 meas. best 6.36
EC50 3 meas. best 5.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.36 5.4833 441.0 6
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.65 5.65 2239.0 1
Streptokinase A
CHEMBL1293228
 EC50 5.57 5.57 2665.0 1
Streptococcus
CHEMBL612313
 EC50 5.49 5.49 3272.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 441.0 nM 6.36 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 1630.0 nM 5.79 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Streptococcus sp. 'group A' EC50 = 2239.0 nM 5.65 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Unchecked IC50 = 2310.0 nM 5.64 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Streptokinase A EC50 = 2665.0 nM 5.57 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus EC50 = 3272.0 nM 5.49 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Unchecked IC50 = 5430.0 nM 5.26 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 9450.0 nM 5.03 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Unchecked IC50 = 15280.0 nM 4.82 PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit... -

Data from ChEMBL 36 via Core Engine