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Compound Detail

CHEMBL1471698

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O=C(Cn1sc2ccccc2c1=O)NC12CC3CC(CC(C3)C1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1471698
Phase Preclinical
Structure Type MOL
InChI Key PXEAWBCDHQZUQK-UHFFFAOYSA-N
9
Targets
12
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

342.5
MW (Da)
3.15
ALogP
4
HBA
1
HBD
51.1
PSA (Ų)
0.93
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 C19H22N2O2S
MW 342.46
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.09

Activity Summary

IC50 7 meas. best 5.9
EC50 5 meas. best 6.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 6.2 6.2 637.0 1
Streptokinase A
CHEMBL1293228
 EC50 5.95 5.95 1119.0 1
ADMET
CHEMBL612558
 IC50 5.9 5.9 1270.0 1
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase
CHEMBL1741212
 IC50 5.75 5.1467 1790.0 3
Sortase A
CHEMBL5362
 IC50 5.21 5.21 6110.0 1
DNA dC->dU-editing enzyme APOBEC-3G
CHEMBL1741217
 IC50 5.16 5.16 6940.0 1
Streptococcus
CHEMBL612313
 EC50 5.14 5.14 7201.0 1
Glucose-6-phosphate 1-dehydrogenase
CHEMBL5347
 IC50 4.87 4.87 13500.0 1
Unchecked
CHEMBL612545
 EC50 4.65 4.585 22424.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Streptococcus sp. 'group A' EC50 = 637.0 nM 6.2 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptokinase A EC50 = 1119.0 nM 5.95 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
ADMET IC50 = 1270.0 nM 5.9 Cytotoxicity against Swiss mouse NIH/3T3 cells after 48 hrs by MTT assay 25282649
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 1790.0 nM 5.75 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
Sortase A IC50 = 6110.0 nM 5.21 Inhibition of Staphylococcus aureus sortase A using dabcyl-QALPETGEE-edans as su... 25282649
DNA dC->dU-editing enzyme APOBEC-3G IC50 = 6940.0 nM 5.16 PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deam... -
Streptococcus EC50 = 7201.0 nM 5.14 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Glucose-6-phosphate 1-dehydrogenase IC50 = 13500.0 nM 4.87 PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectiv... -
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 13500.0 nM 4.87 PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct de... -
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 15100.0 nM 4.82 PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point ... -
Unchecked EC50 = 22424.0 nM 4.65 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked EC50 = 30164.0 nM 4.52 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -

Literature References

PubMed DOI Target Context # Activities
21903403 10.1016/j.bmc.2011.08.029 Candida albicans 2
25282649 10.1016/j.bmc.2014.09.011 Sortase A 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
25282649 10.1016/j.bmc.2014.09.011 Staphylococcus aureus 1
25282649 10.1016/j.bmc.2014.09.011 Staphylococcus epidermidis 1
25282649 10.1016/j.bmc.2014.09.011 Escherichia coli 1
25282649 10.1016/j.bmc.2014.09.011 ADMET 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine