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Compound Detail

CHEMBL1353752

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CCCCCC(=O)NNC(=S)NC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1353752
Phase Preclinical
Structure Type MOL
InChI Key UEZVBOAPPSWNQN-UHFFFAOYSA-N
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

231.3
MW (Da)
0.61
ALogP
3
HBA
3
HBD
70.2
PSA (Ų)
0.38
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H17N3O2S
MW 231.32
Aromatic Rings 0
Heavy Atoms 15
NP-Likeness -1.68

Activity Summary

IC50 3 meas. best 4.64
EC50 1 meas. best 4.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.64 4.5533 22940.0 3
Unchecked
CHEMBL612545
 EC50 4.46 4.46 34633.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 22940.0 nM 4.64 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 29110.0 nM 4.54 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Unchecked IC50 = 32890.0 nM 4.48 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked EC50 = 34633.0 nM 4.46 PUBCHEM_BIOASSAY: Screen for small molecule probes relevant to Friedreichs ataxi... -

Data from ChEMBL 36 via Core Engine