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Compound Detail

CHEMBL513000

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CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL513000
Phase Preclinical
Structure Type MOL
InChI Key HUEYSSLYFJVUIS-MRFSYGAJSA-N
Parent Compound CHEMBL50588
Active Moiety CHEMBL50588
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

480.6
MW (Da)
4.94
ALogP
6
HBA
1
HBD
52.2
PSA (Ų)
0.61
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H41ClN2O4
MW 517.11
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness 0.96

Activity Summary

EC50 6 meas. best 8.12
IC50 4 meas. best 7.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BJ
CHEMBL614358
 EC50 8.12 8.12 7.6 1
Unchecked
CHEMBL612545
 EC50 7.52 7.134 30.0 5
Unchecked
CHEMBL612545
 IC50 7.46 7.02 34.6 2
Jurkat
CHEMBL397
 IC50 6.28 6.28 530.0 1
Plasmodium falciparum
CHEMBL364
 IC50 6.02 6.02 960.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BJ EC50 = 7.63 nM 8.12 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound... -
Unchecked EC50 = 30.0 nM 7.52 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
Unchecked IC50 = 34.57 nM 7.46 PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc... -
Unchecked EC50 = 52.0 nM 7.28 PUBCHEM_BIOASSAY: Luminescence Cell-Based HTS Dose Confirmation to Identify Inhi... -
Unchecked EC50 = 90.0 nM 7.05 PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7K ce... -
Unchecked EC50 = 101.0 nM 7.0 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
Unchecked EC50 = 150.0 nM 6.82 PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7 cel... -
Unchecked IC50 = 260.0 nM 6.58 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of bot... -
Jurkat IC50 = 530.0 nM 6.28 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS of chemical inhibitors of b... -
Plasmodium falciparum IC50 = 960.0 nM 6.02 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 i... 14640524

Literature References

PubMed DOI Target Context # Activities
1710653 10.1021/np50073a012 Human immunodeficiency virus type 1 reverse transcriptase 1
12444669 10.1021/np020023m Prostaglandin G/H synthase 2 1
14640524 10.1021/np030107a Plasmodium falciparum 1
14640524 10.1021/np030107a KB 1

Data from ChEMBL 36 via Core Engine