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Compound Detail

CHEMBL1451888

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CCCOc1ccc(C(=O)NNC(=S)NC(=O)c2ccco2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1451888
Phase Preclinical
Structure Type MOL
InChI Key IHUNVKWDTAHGBY-UHFFFAOYSA-N
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

347.4
MW (Da)
2.02
ALogP
5
HBA
3
HBD
92.6
PSA (Ų)
0.57
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 C16H17N3O4S
MW 347.40
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -2.04

Activity Summary

IC50 3 meas. best 4.43
EC50 1 meas. best 4.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 4.77 4.77 16830.0 1
Unchecked
CHEMBL612545
 IC50 4.43 4.3067 36760.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 16830.0 nM 4.77 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked IC50 = 36760.0 nM 4.43 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Unchecked IC50 = 44039.0 nM 4.36 PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to... -
Unchecked IC50 = 74740.0 nM 4.13 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -

Data from ChEMBL 36 via Core Engine