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Compound Detail

CHEMBL1373096

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CC(=O)NC(c1ccc2ccccc2c1)c1ccc2cccnc2c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1373096
Phase Preclinical
Structure Type MOL
InChI Key XYWUROGWOKDNIK-UHFFFAOYSA-N
4
Targets
20
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

342.4
MW (Da)
4.32
ALogP
3
HBA
2
HBD
62.2
PSA (Ų)
0.58
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 C22H18N2O2
MW 342.40
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -0.67

Activity Summary

IC50 11 meas. best 5.98
EC50 9 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.62 6.0233 240.0 6
BJ
CHEMBL614358
 EC50 6.16 5.5267 687.0 3
Unchecked
CHEMBL612545
 IC50 5.98 4.6983 1047.0 6
HEK293
CHEMBL614818
 IC50 5.73 5.2 1880.0 2
Jurkat
CHEMBL397
 IC50 5.72 5.72 1890.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 240.0 nM 6.62 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked EC50 = 306.0 nM 6.51 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Unchecked EC50 = 360.0 nM 6.44 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked EC50 = 589.0 nM 6.23 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
BJ EC50 = 687.0 nM 6.16 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked IC50 = 1047.0 nM 5.98 PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc... -
HEK293 IC50 = 1880.0 nM 5.73 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of T-cell specific a... -
Jurkat IC50 = 1890.0 nM 5.72 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of T-cell specific a... -
BJ EC50 = 6068.0 nM 5.22 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 6350.0 nM 5.2 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Unchecked EC50 = 6522.0 nM 5.19 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 7136.0 nM 5.15 PUBCHEM_BIOASSAY: Luminescence Cell-Based Confirmation at Dose to Identify Trans... -
Unchecked IC50 = 7220.0 nM 5.14 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -
HEK293 IC50 = 21500.0 nM 4.67 PUBCHEM_BIOASSAY: SAR analysis of small molecule cytotoxicity in HEK293 cells fo... -
Unchecked IC50 = 41300.0 nM 4.38 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -
Unchecked IC50 = 46160.0 nM 4.34 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 66710.0 nM 4.18 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Unchecked IC50 = 68423.0 nM 4.17 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -

Literature References

PubMed DOI Target Context # Activities
37975824 10.1021/acs.jmedchem.3c01771 Candida albicans 3

Data from ChEMBL 36 via Core Engine