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Compound Detail

CHEMBL1576407

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O=C(NCC(c1cccs1)N1CCOCC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1576407
Phase Preclinical
Structure Type MOL
InChI Key QLQQNGYCZGTTTG-UHFFFAOYSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

406.4
MW (Da)
2.37
ALogP
8
HBA
1
HBD
127.8
PSA (Ų)
0.55
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18N4O6S
MW 406.42
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -2.15

Activity Summary

IC50 2 meas. best 6.14
EC50 1 meas. best 6.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.14 6.14 726.0 1
Unchecked
CHEMBL612545
 IC50 6.14 6.115 720.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 726.0 nM 6.14 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Unchecked IC50 = 720.0 nM 6.14 PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun... -
Unchecked IC50 = 810.0 nM 6.09 PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co... -

Data from ChEMBL 36 via Core Engine