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Compound Detail

CHEMBL347036

PROADIFEN HYDROCHLORIDE
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CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL347036
Name PROADIFEN HYDROCHLORIDE
Phase Preclinical
Structure Type MOL
InChI Key FHIKZROVIDCMJA-UHFFFAOYSA-N
Parent Compound CHEMBL282567
Active Moiety CHEMBL282567

Known Names

NSC-170997 Proadifen hcl Proadifen hydrochloride RP 5171 RP-5171 SK&F 525-A SK&F-525-A
9
Targets
19
Activities
2
Assay Types
0
PK Parameters
17
Publications
7
Known Names

Molecular Properties

353.5
MW (Da)
4.66
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.58
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral
USAN Year 1964

Extended Properties

Molecular Formula C23H32ClNO2
MW 389.97
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.31

Activity Summary

IC50 15 meas. best 6.14
EC50 4 meas. best 4.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.14 5.6425 722.0 8
Plasmodium berghei
CHEMBL612653
 IC50 5.56 5.56 2780.0 1
Unchecked
CHEMBL612545
 IC50 5.22 5.22 6000.0 1
Cytochrome P450 2B1
CHEMBL3335
 IC50 5.09 5.09 8200.0 1
Nuclear receptor subfamily 1 group I member 2
CHEMBL3401
 EC50 4.9 4.7833 12600.0 3
Cytochrome P450
CHEMBL4523986
 IC50 4.72 4.72 19000.0 1
Cytochrome P450 1A1
CHEMBL2922
 IC50 4.66 4.66 22000.0 1
Nuclear receptor subfamily 1 group I member 2
CHEMBL2146315
 EC50 4.45 4.45 35500.0 1
HepG2
CHEMBL395
 IC50 4.24 4.24 57000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 722.0 nM 6.14 HARVARD: Inhibition of blood stage Plasmodium falciparum Dd2 infection 22586124
Plasmodium falciparum IC50 = 1584.89 nM 5.8 Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr... 19734910
Plasmodium falciparum IC50 = 1995.26 nM 5.7 Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 2511.89 nM 5.6 Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 2511.89 nM 5.6 Antiplasmodial activity against Plasmodium falciparum D10 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 2511.89 nM 5.6 Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 2511.89 nM 5.6 Antiplasmodial activity against Plasmodium falciparum HB3 after 72 hrs by SYBR g... 19734910
Plasmodium berghei IC50 = 2780.0 nM 5.56 HARVARD: Inhibition of liver stage Plasmodium berghei infection in HepG2 cells 22586124
Unchecked IC50 = 6000.0 nM 5.22 Inhibition of aminopyrine demethylase activity of mixed function oxidase system ... 926120
Plasmodium falciparum IC50 = 7943.28 nM 5.1 Antiplasmodial activity against Plasmodium falciparum Dd2 after 72 hrs by SYBR g... 19734910
Cytochrome P450 2B1 IC50 = 8200.0 nM 5.09 Inhibition of Aminopyrine N-demethylase in Phenobarbitone-treated rats 7097715
Nuclear receptor subfamily 1 group I member 2 EC50 = 12600.0 nM 4.9 Activation of human PXR expressed in human HepG2 (DPX-2) cells assessed as induc... 20966043
Nuclear receptor subfamily 1 group I member 2 EC50 = 14100.0 nM 4.85 Competitive binding affinity to human PXR LBD (111 to 434) by TR-FRET assay 20966043
Cytochrome P450 IC50 = 19000.0 nM 4.72 Inhibition of CYP450 (unknown origin) 32324396
Cytochrome P450 1A1 IC50 = 22000.0 nM 4.66 Inhibition of Aryl hydrocarbon hydroxylase in phenobarbitone-treated rats 7097715
Nuclear receptor subfamily 1 group I member 2 EC50 = 25100.0 nM 4.6 Activation of human PXR expressed in human HepG2 (DPX-2) cells after 24 hrs by l... 20966043
Nuclear receptor subfamily 1 group I member 2 EC50 = 35500.0 nM 4.45 Activation of rat PXR expressed in human HepG2 cells after 24 hrs by luciferase ... 20966043
HepG2 IC50 = 57000.0 nM 4.24 HARVARD: Cytotoxicity in HepG2 cell line 22586124

Literature References

PubMed DOI Target Context # Activities
20966043 10.1124/dmd.110.035105 Nuclear receptor subfamily 1 group I member 2 8
19734910 10.1038/nchembio.215 Plasmodium falciparum 7
7097715 10.1021/jm00348a003 Cytochrome P450 1A1 2
3806612 10.1021/jm00385a008 Cavia porcellus 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
915898 10.1021/jm00221a007 Liver 2
926120 10.1021/jm00219a017 Unchecked 2
32324396 10.1021/acs.jmedchem.9b02038 Cytochrome P450 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B3 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B1 1
22586124 10.1073/pnas.1118370109 Plasmodium falciparum 1
22586124 10.1073/pnas.1118370109 Plasmodium berghei 1
22586124 10.1073/pnas.1118370109 HepG2 1
17417631 10.1038/nchembio873 Unchecked 1
7097715 10.1021/jm00348a003 Cytochrome P450 2B1 1

Data from ChEMBL 36 via Core Engine