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Compound Detail

CHEMBL1198307

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CCOc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1198307
Phase Preclinical
Structure Type MOL
InChI Key XVEBRLBGCRNIRF-UHFFFAOYSA-N
4
Targets
14
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

314.4
MW (Da)
5.53
ALogP
3
HBA
1
HBD
34.1
PSA (Ų)
0.50
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18N2O
MW 314.39
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -0.86

Activity Summary

IC50 10 meas. best 5.81
EC50 4 meas. best 5.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.91 5.755 1240.0 2
Plasmodium falciparum
CHEMBL364
 IC50 5.81 5.56 1550.0 4
Unchecked
CHEMBL612545
 IC50 4.99 4.3667 10250.0 6
Opioid receptors; mu & delta
CHEMBL2095149
 EC50 4.85 4.85 14181.0 1
Mu-type opioid receptor
CHEMBL233
 EC50 4.36 4.36 43795.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 1240.0 nM 5.91 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Plasmodium falciparum IC50 = 1550.0 nM 5.81 Hit confirmation in dose-response curve in NF54 nanoGlo assay, at 72h -
Plasmodium falciparum IC50 = 1860.0 nM 5.73 Hit confirmation in dose-response curve in Dd2 pLDH assay, at 72h -
Unchecked EC50 = 2490.0 nM 5.6 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Plasmodium falciparum IC50 = 3470.0 nM 5.46 Hit confirmation in dose-response curve in NF54 pLDH assay, at 72h -
Plasmodium falciparum IC50 = 5750.0 nM 5.24 Hit confirmation in dose-response curve in NF54 nanoGlo assay, at 12h -
Unchecked IC50 = 10250.0 nM 4.99 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Opioid receptors; mu & delta EC50 = 14181.0 nM 4.85 PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response as... -
Unchecked IC50 = 19620.0 nM 4.71 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Mu-type opioid receptor EC50 = 43795.0 nM 4.36 PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (... -
Unchecked IC50 = 56680.0 nM 4.25 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 77280.0 nM 4.11 PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit... -
Unchecked IC50 = 77670.0 nM 4.11 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 93990.0 nM 4.03 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4888484 Plasmodium falciparum 8
- 10.6019/CHEMBL4296182 Escherichia coli 1
- 10.6019/CHEMBL4296182 Klebsiella pneumoniae 1
- 10.6019/CHEMBL4296182 Pseudomonas aeruginosa 1
- 10.6019/CHEMBL4296182 Candida albicans 1
- 10.6019/CHEMBL4296182 Cryptococcus neoformans 1
- 10.6019/CHEMBL4296182 Acinetobacter baumannii 1
- 10.6019/CHEMBL4296182 Staphylococcus aureus 1
- 10.6019/CHEMBL4888484 HepG2 1

Data from ChEMBL 36 via Core Engine