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Compound Detail

CHEMBL4640366

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O=C(CCCCCCC(=O)Nc1ccccc1)NOC(c1ccccc1)(c1ccccc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4640366
Phase Preclinical
Structure Type MOL
InChI Key VOZQRPZNBJISMA-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
1
PK Parameters
13
Publications
0
Known Names

Molecular Properties

506.6
MW (Da)
7.01
ALogP
3
HBA
2
HBD
67.4
PSA (Ų)
0.12
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H34N2O3
MW 506.65
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -0.47

Activity Summary

IC50 7 meas. best 6.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania tropica
CHEMBL612881
 IC50 6.15 6.15 710.0 1
Leishmania major
CHEMBL612879
 IC50 6.0 6.0 1000.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.6 5.6 2520.0 1
Leishmania donovani
CHEMBL367
 IC50 5.54 5.54 2910.0 1
Leishmania infantum
CHEMBL612848
 IC50 5.49 5.49 3210.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 5.25 5.25 5560.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.02 4.02 96220.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.145 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania tropica IC50 = 710.0 nM 6.15 Antileishmanial activity against Leishmania tropica MON-102 intracellular amasti... 32392053
Leishmania major IC50 = 1000.0 nM 6.0 Antileishmanial activity against Leishmania major MON-4 intracellular amastigote... 32392053
Cytochrome P450 2C9 IC50 = 2520.0 nM 5.6 Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate mea... 32392053
Leishmania donovani IC50 = 2910.0 nM 5.54 Antileishmanial activity against Leishmania donovani MON-2 intracellular amastig... 32392053
Leishmania infantum IC50 = 3210.0 nM 5.49 Antileishmanial activity against Leishmania infantum MON-1 intracellular amastig... 32392053
Cytochrome P450 3A4 IC50 = 5560.0 nM 5.25 Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate m... 32392053
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 96220.0 nM 4.02 Inhibition of human ERG expressed in HEK293 cells measured after 30 mins by Flux... 32392053

Literature References

PubMed DOI Target Context # Activities
32392053 10.1021/acs.jmedchem.9b02016 ADMET 31
32392053 10.1021/acs.jmedchem.9b02016 Leishmania infantum 16
32392053 10.1021/acs.jmedchem.9b02016 Unchecked 8
32392053 10.1021/acs.jmedchem.9b02016 BMDM 3
32392053 10.1021/acs.jmedchem.9b02016 L929 1
32392053 10.1021/acs.jmedchem.9b02016 Leishmania donovani 1
32392053 10.1021/acs.jmedchem.9b02016 Leishmania major 1
32392053 10.1021/acs.jmedchem.9b02016 Leishmania tropica 1
32392053 10.1021/acs.jmedchem.9b02016 No relevant target 1
32392053 10.1021/acs.jmedchem.9b02016 Cytochrome P450 3A4 1
32392053 10.1021/acs.jmedchem.9b02016 Cytochrome P450 2D6 1
32392053 10.1021/acs.jmedchem.9b02016 Cytochrome P450 2C9 1
32392053 10.1021/acs.jmedchem.9b02016 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine