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Compound Detail

CHEMBL1587753

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COc1c(N2CCN(C(S)=Nc3ccc(F)cc3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1587753
Phase Preclinical
Structure Type MOL
InChI Key XXWVTKABRGAPIY-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 -0.75

Activity Summary

IC50 6 meas. best 6.24
EC50 3 meas. best 5.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.24 5.3733 581.0 6
Streptokinase A
CHEMBL1293228
 EC50 5.47 5.47 3370.0 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.35 5.35 4497.0 1
Streptococcus
CHEMBL612313
 EC50 5.24 5.24 5789.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 581.0 nM 6.24 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 1720.0 nM 5.76 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 2680.0 nM 5.57 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Streptokinase A EC50 = 3370.0 nM 5.47 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus sp. 'group A' EC50 = 4497.0 nM 5.35 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus EC50 = 5789.0 nM 5.24 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Unchecked IC50 = 7480.0 nM 5.13 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 15710.0 nM 4.8 PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit... -
Unchecked IC50 = 18310.0 nM 4.74 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -

Data from ChEMBL 36 via Core Engine