Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1326371

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1c(N2CCN(C(S)=NC3CC4CCC3C4)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1326371
Phase Preclinical
Structure Type MOL
InChI Key MYZZWCWRCHQXRN-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

528.6
MW (Da)
4.17
ALogP
6
HBA
2
HBD
87.4
PSA (Ų)
0.34
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 C27H33FN4O4S
MW 528.65
Aromatic Rings 2
Heavy Atoms 37
NP-Likeness -0.32

Activity Summary

IC50 6 meas. best 5.96
EC50 4 meas. best 5.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.96 4.9267 1110.0 6
Streptokinase A
CHEMBL1293228
 EC50 5.51 5.51 3088.0 1
Streptococcus
CHEMBL612313
 EC50 5.42 5.42 3772.0 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.23 5.23 5849.0 1
Heat shock factor protein 1
CHEMBL5313
 EC50 4.77 4.77 17038.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1110.0 nM 5.96 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Streptokinase A EC50 = 3088.0 nM 5.51 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus EC50 = 3772.0 nM 5.42 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Unchecked IC50 = 5380.0 nM 5.27 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Streptococcus sp. 'group A' EC50 = 5849.0 nM 5.23 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Unchecked IC50 = 6620.0 nM 5.18 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Heat shock factor protein 1 EC50 = 17038.0 nM 4.77 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked IC50 = 22250.0 nM 4.65 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 44100.0 nM 4.36 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Unchecked IC50 = 72880.0 nM 4.14 PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit... -

Data from ChEMBL 36 via Core Engine