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Compound Detail

CHEMBL1242180

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CN(C)c1ccc(/C=C/c2ccc3ccccc3[n+]2C)cc1.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1242180
Phase Preclinical
Structure Type MOL
InChI Key VGLNXCCOYCGRLG-UHFFFAOYSA-M
Parent Compound CHEMBL1615645
Active Moiety CHEMBL1615645
9
Targets
23
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

289.4
MW (Da)
3.90
ALogP
1
HBA
0
HBD
7.1
PSA (Ų)
0.66
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 C20H21IN2
MW 416.31
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.29

Activity Summary

EC50 14 meas. best 7.46
IC50 9 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 7.46 6.142 35.0 5
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 6.43 5.29 370.0 3
Acetylcholinesterase
CHEMBL220
 IC50 6.3 6.3 500.0 1
BJ
CHEMBL614358
 EC50 5.92 5.67 1196.0 3
Cholinesterase
CHEMBL1914
 IC50 5.8 5.8 1600.0 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.17 5.17 6695.0 1
Streptokinase A
CHEMBL1293228
 EC50 5.14 5.14 7204.0 1
Streptococcus
CHEMBL612313
 EC50 4.94 4.94 11485.0 1
Unchecked
CHEMBL612545
 IC50 4.73 4.6933 18660.0 6
Leucine aminopeptidase
CHEMBL1293313
 IC50 4.05 4.05 88450.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 35.0 nM 7.46 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
Unchecked EC50 = 300.0 nM 6.52 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
ATP-dependent molecular chaperone HSP82 EC50 = 370.0 nM 6.43 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
Acetylcholinesterase IC50 = 500.0 nM 6.3 Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substra... 28242549
Unchecked EC50 = 710.0 nM 6.15 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
BJ EC50 = 1196.0 nM 5.92 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Unchecked EC50 = 1409.0 nM 5.85 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Cholinesterase IC50 = 1600.0 nM 5.8 Inhibition of human serum BuChE using butylthiocholine chloride as substrate pre... 28242549
BJ EC50 = 1749.0 nM 5.76 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 4697.0 nM 5.33 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Streptococcus sp. 'group A' EC50 = 6695.0 nM 5.17 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
ATP-dependent molecular chaperone HSP82 EC50 = 6728.0 nM 5.17 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Measure Toxicity of... -
Streptokinase A EC50 = 7204.0 nM 5.14 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus EC50 = 11485.0 nM 4.94 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Unchecked EC50 = 18525.0 nM 4.73 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
Unchecked IC50 = 18690.0 nM 4.73 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 18660.0 nM 4.73 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 19150.0 nM 4.72 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Unchecked IC50 = 19516.0 nM 4.71 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 19780.0 nM 4.7 PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit... -

Literature References

PubMed DOI Target Context # Activities
35421657 10.1016/j.ejmech.2022.114360 Staphylococcus aureus 5
35421657 10.1016/j.ejmech.2022.114360 Enterococcus faecium 3
20619939 10.1016/j.ejmech.2010.06.014 Staphylococcus aureus 2
20619939 10.1016/j.ejmech.2010.06.014 Enterococcus faecalis 2
22119128 10.1016/j.ejmech.2011.10.060 A549 2
22119128 10.1016/j.ejmech.2011.10.060 NCI-H226 2
28242549 10.1016/j.ejmech.2017.02.042 No relevant target 2
28242549 10.1016/j.ejmech.2017.02.042 Acetylcholinesterase 2
28242549 10.1016/j.ejmech.2017.02.042 Cholinesterase 2
34323486 10.1021/acs.jmedchem.1c00465 c-di-GMP G-quadruplex 2
35421657 10.1016/j.ejmech.2022.114360 Enterococcus faecalis 1
35421657 10.1016/j.ejmech.2022.114360 Bacillus subtilis 1
35421657 10.1016/j.ejmech.2022.114360 Staphylococcus epidermidis 1
34323486 10.1021/acs.jmedchem.1c00465 quadruplex DNA 1
34323486 10.1021/acs.jmedchem.1c00465 Pseudomonas aeruginosa 1
28242549 10.1016/j.ejmech.2017.02.042 Amyloid-beta precursor protein 1
20619939 10.1016/j.ejmech.2010.06.014 Shigella sonnei 1
20619939 10.1016/j.ejmech.2010.06.014 Salmonella typhi 1
20619939 10.1016/j.ejmech.2010.06.014 Pseudomonas aeruginosa 1
20619939 10.1016/j.ejmech.2010.06.014 Bacillus subtilis 1

Data from ChEMBL 36 via Core Engine