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Compound Detail

CHEMBL155563

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O=C1C(Cl)=C(Nc2ccccc2)C(=O)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL155563
Phase Preclinical
Structure Type MOL
InChI Key CIWCIDRTACZSAZ-UHFFFAOYSA-N
7
Targets
12
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

283.7
MW (Da)
3.63
ALogP
3
HBA
1
HBD
46.2
PSA (Ų)
0.92
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H10ClNO2
MW 283.71
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.43

Activity Summary

IC50 9 meas. best 6.77
EC50 3 meas. best 5.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 6.77 6.77 170.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.46 5.26 3489.0 2
Unchecked
CHEMBL612545
 EC50 5.32 4.8533 4771.0 3
X-box-binding protein 1
CHEMBL1741176
 IC50 5.27 5.27 5350.0 1
A549
CHEMBL392
 IC50 5.24 4.72 5800.0 2
MRC5
CHEMBL614181
 IC50 4.79 4.79 16390.0 1
HepG2
CHEMBL395
 IC50 4.05 4.05 88118.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei rhodesiense IC50 = 170.0 nM 6.77 Antitrypanosomal activity against Trypanosoma brucei rhodesiense after 48 hrs by... 23337598
NON-PROTEIN TARGET IC50 = 3489.0 nM 5.46 Cytotoxicity against human MOLT3 cells after 48 hrs by MTT assay 25019480
Unchecked EC50 = 4771.0 nM 5.32 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
X-box-binding protein 1 IC50 = 5350.0 nM 5.27 PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)... -
A549 IC50 = 5800.0 nM 5.24 Cytotoxicity against human A549 cells incubated for 20 hrs by MTT assay 38458106
Unchecked EC50 = 8473.0 nM 5.07 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
NON-PROTEIN TARGET IC50 = 8636.0 nM 5.06 Cytotoxicity against human HuCCa1 cells after 48 hrs by MTT assay 25019480
MRC5 IC50 = 16390.0 nM 4.79 Cytotoxicity against human MRC5 cells after 48 hrs by MTT assay 25019480
A549 IC50 = 63798.0 nM 4.2 Cytotoxicity against human A549 cells after 48 hrs by MTT assay 25019480
Unchecked EC50 = 67645.0 nM 4.17 PUBCHEM_BIOASSAY: Screen for small molecule probes relevant to Friedreichs ataxi... -
HepG2 IC50 = 88118.0 nM 4.05 Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay 25019480

Literature References

PubMed DOI Target Context # Activities
30523084 10.1126/science.aat9446 Plasmodium berghei 4
20980080 10.1016/j.ejmech.2010.10.006 BALB/3T3 3
6834390 10.1021/jm00358a021 Mus musculus 2
25019480 10.1016/j.ejmech.2014.07.024 HepG2 2
25019480 10.1016/j.ejmech.2014.07.024 NON-PROTEIN TARGET 2
25019480 10.1016/j.ejmech.2014.07.024 A549 2
30523084 10.1126/science.aat9446 HepG2-CD81 2
20980080 10.1016/j.ejmech.2010.10.006 MCF7 2
6834390 10.1021/jm00358a021 No relevant target 2
6834390 10.1021/jm00358a021 Unchecked 2
19349095 10.1016/j.ejmech.2009.03.006 Candida parapsilosis 1
19349095 10.1016/j.ejmech.2009.03.006 Escherichia coli 1
19349095 10.1016/j.ejmech.2009.03.006 Staphylococcus aureus 1
19349095 10.1016/j.ejmech.2009.03.006 Klebsiella pneumoniae 1
20980080 10.1016/j.ejmech.2010.10.006 DU-145 1
19349095 10.1016/j.ejmech.2009.03.006 Aspergillus fumigatus 1
20980080 10.1016/j.ejmech.2010.10.006 T-24 1
38458106 10.1016/j.ejmech.2024.116249 A549 1
19349095 10.1016/j.ejmech.2009.03.006 Sporothrix schenckii 1
19349095 10.1016/j.ejmech.2009.03.006 Cryptococcus neoformans 1

Data from ChEMBL 36 via Core Engine