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Compound Detail

CHEMBL1422161

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COC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])o2)sc2c1CCN(C(C)C)C2.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1422161
Phase Preclinical
Structure Type MOL
InChI Key YYXLNXSJQBZQNV-UHFFFAOYSA-N
Parent Compound CHEMBL1620207
Active Moiety CHEMBL1620207
5
Targets
15
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

393.4
MW (Da)
3.05
ALogP
8
HBA
1
HBD
114.9
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H20ClN3O6S
MW 429.88
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -2.14

Activity Summary

EC50 9 meas. best 5.92
IC50 6 meas. best 5.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.92 5.662 1200.0 5
Streptokinase A
CHEMBL1293228
 EC50 5.4 5.4 4002.0 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.39 5.39 4109.0 1
Unchecked
CHEMBL612545
 IC50 5.17 4.49 6760.0 6
Streptococcus
CHEMBL612313
 EC50 5.13 5.13 7323.0 1
Heat shock factor protein 1
CHEMBL5313
 EC50 4.59 4.59 25970.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 1200.0 nM 5.92 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked EC50 = 1291.0 nM 5.89 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
Unchecked EC50 = 1516.0 nM 5.82 PUBCHEM_BIOASSAY: Luminescence Cell-Based HTS Dose Confirmation to Identify Inhi... -
Unchecked EC50 = 1760.0 nM 5.75 PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the... -
Streptokinase A EC50 = 4002.0 nM 5.4 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus sp. 'group A' EC50 = 4109.0 nM 5.39 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Unchecked IC50 = 6760.0 nM 5.17 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -
Streptococcus EC50 = 7323.0 nM 5.13 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Unchecked EC50 = 11752.0 nM 4.93 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
Unchecked IC50 = 15000.0 nM 4.82 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel... -
Heat shock factor protein 1 EC50 = 25970.0 nM 4.59 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators o... -
Unchecked IC50 = 51800.0 nM 4.29 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -
Unchecked IC50 = 55760.0 nM 4.25 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 56320.0 nM 4.25 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 69270.0 nM 4.16 PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit... -

Data from ChEMBL 36 via Core Engine