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Compound Detail

CHEMBL3189405

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COc1ccc(Cc2nnc(N/N=C/c3ccc(O)cc3)nc2O)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3189405
Phase Preclinical
Structure Type MOL
InChI Key NHXRORRZKIRUAQ-RGVLZGJSSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

381.4
MW (Da)
2.34
ALogP
9
HBA
3
HBD
122.0
PSA (Ų)
0.42
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 C19H19N5O4
MW 381.39
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.91

Activity Summary

IC50 2 meas. best 4.26
EC50 1 meas. best 6.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.24 6.24 570.0 1
Unchecked
CHEMBL612545
 IC50 4.26 4.17 54810.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 570.0 nM 6.24 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked IC50 = 54810.0 nM 4.26 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 83010.0 nM 4.08 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -

Data from ChEMBL 36 via Core Engine