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Compound Detail

CHEMBL1971727

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Cc1cc(C)c2nc(C)cc(N/N=C/c3ccc(O)cc3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1971727
Phase Preclinical
Structure Type MOL
InChI Key MDMUKNRLKSHWEN-RGVLZGJSSA-N
2
Targets
13
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

305.4
MW (Da)
4.31
ALogP
4
HBA
2
HBD
57.5
PSA (Ų)
0.56
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19N3O
MW 305.38
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.23

Activity Summary

IC50 7 meas. best 5.54
EC50 6 meas. best 6.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BJ
CHEMBL614358
 EC50 6.26 5.66 555.0 4
Unchecked
CHEMBL612545
 EC50 5.72 5.505 1910.0 2
Unchecked
CHEMBL612545
 IC50 5.54 4.8014 2900.0 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BJ EC50 = 555.0 nM 6.26 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound... -
Unchecked EC50 = 1910.0 nM 5.72 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
BJ EC50 = 2557.0 nM 5.59 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 2776.0 nM 5.56 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked IC50 = 2900.0 nM 5.54 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -
Unchecked IC50 = 3490.0 nM 5.46 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel... -
Unchecked EC50 = 5107.0 nM 5.29 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 5865.0 nM 5.23 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Unchecked IC50 = 12900.0 nM 4.89 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -
Unchecked IC50 = 18100.0 nM 4.74 PUBCHEM_BIOASSAY: Dose response cytotoxicity of uHTS chemical inhibitors of T-ce... -
Unchecked IC50 = 36350.0 nM 4.44 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 49692.0 nM 4.3 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 57940.0 nM 4.24 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -

Data from ChEMBL 36 via Core Engine