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Compound Detail

CHEMBL1546767

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CCCC(=O)NC(c1cccs1)c1cc([N+](=O)[O-])c2cccnc2c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1546767
Phase Preclinical
Structure Type MOL
InChI Key HDENPXAEIHEJHC-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

371.4
MW (Da)
3.92
ALogP
6
HBA
2
HBD
105.4
PSA (Ų)
0.50
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17N3O4S
MW 371.42
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.49

Activity Summary

IC50 6 meas. best 5.49
EC50 2 meas. best 5.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
72 kDa type IV collagenase
CHEMBL333
 IC50 5.49 5.49 3260.0 1
Unchecked
CHEMBL612545
 EC50 5.15 4.915 7090.0 2
Unchecked
CHEMBL612545
 IC50 4.59 4.51 25780.0 3
Prothrombin
CHEMBL4471
 IC50 4.08 4.08 83600.0 1
26S proteasome non-ATPase regulatory subunit 14
CHEMBL2007629
 IC50 4.05 4.05 89300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
72 kDa type IV collagenase IC50 = 3260.0 nM 5.49 PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a ... -
Unchecked EC50 = 7090.0 nM 5.15 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked EC50 = 20906.0 nM 4.68 PUBCHEM_BIOASSAY: Screen for small molecule probes relevant to Friedreichs ataxi... -
Unchecked IC50 = 25780.0 nM 4.59 PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit... -
Unchecked IC50 = 30090.0 nM 4.52 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 38230.0 nM 4.42 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Prothrombin IC50 = 83600.0 nM 4.08 PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a ... -
26S proteasome non-ATPase regulatory subunit 14 IC50 = 89300.0 nM 4.05 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a F... -

Data from ChEMBL 36 via Core Engine