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Compound Detail

CHEMBL5423031

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O=c1ccc2ccc(COC(Cn3ccnc3)c3ccc(Cl)cc3Cl)cc2o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5423031
Phase Preclinical
Structure Type MOL
InChI Key VKWSRUWNMWEHHA-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
6
PK Parameters
20
Publications
0
Known Names

Molecular Properties

415.3
MW (Da)
5.25
ALogP
5
HBA
0
HBD
57.3
PSA (Ų)
0.40
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H16Cl2N2O3
MW 415.28
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.47

Activity Summary

IC50 8 meas. best 7.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 3A4
CHEMBL340
 IC50 7.19 7.19 64.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 6.86 6.86 138.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 6.64 6.64 227.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 5.94 5.94 1140.0 1
Cytochrome P450 1A2
CHEMBL3356
 IC50 5.22 5.22 6010.0 1
J774.A1
CHEMBL614040
 IC50 4.61 4.61 24420.0 2
MRC5
CHEMBL614181
 IC50 4.61 4.61 24420.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 91.0 mL.min-1.g-1 Mus musculus
T1/2 0.001517 hr Mus musculus
T1/2 0.2533 hr Mus musculus
T1/2 6.0 hr Mus musculus
T1/2 0.2533 hr Mus musculus
T1/2 6.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 3A4 IC50 = 64.0 nM 7.19 Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate prei... 37725043
Cytochrome P450 2C9 IC50 = 138.0 nM 6.86 Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate pre... 37725043
Cytochrome P450 2C19 IC50 = 227.0 nM 6.64 Inhibition of CYP2C19 in human liver microsomes using diclofenac as substrate pr... 37725043
Cytochrome P450 2D6 IC50 = 1140.0 nM 5.94 Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substra... 37725043
Cytochrome P450 1A2 IC50 = 6010.0 nM 5.22 Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate pre... 37725043
J774.A1 IC50 = 24420.0 nM 4.61 Cytotoxicity against mouse J774.A1 cells assessed as cell growth inhibition by M... 37725043
MRC5 IC50 = 24420.0 nM 4.61 Cytotoxicity against human MRC5 cells assessed as cell growth inhibition by MTT ... 37725043
J774.A1 IC50 = 24420.0 nM 4.61 Cytotoxicity against mouse J774.A1 cells assessed as inhibition of cell growth i... 39077891

Literature References

PubMed DOI Target Context # Activities
37725043 10.1021/acs.jmedchem.3c01254 Candida albicans 32
37725043 10.1021/acs.jmedchem.3c01254 ADMET 15
39077891 10.1021/acs.jmedchem.4c00593 Candida albicans 7
39077891 10.1021/acs.jmedchem.4c00593 ADMET 4
37725043 10.1021/acs.jmedchem.3c01254 Lanosterol 14-alpha demethylase 4
37725043 10.1021/acs.jmedchem.3c01254 Cytochrome P450 2C9 1
39077891 10.1021/acs.jmedchem.4c00593 J774.A1 1
39077891 10.1021/acs.jmedchem.4c00593 Nakaseomyces glabratus 1
39077891 10.1021/acs.jmedchem.4c00593 Candida parapsilosis 1
37725043 10.1021/acs.jmedchem.3c01254 MRC5 1
37725043 10.1021/acs.jmedchem.3c01254 J774.A1 1
37725043 10.1021/acs.jmedchem.3c01254 Cytochrome P450 3A4 1
37725043 10.1021/acs.jmedchem.3c01254 Cytochrome P450 2D6 1
37725043 10.1021/acs.jmedchem.3c01254 Cytochrome P450 2C19 1
37725043 10.1021/acs.jmedchem.3c01254 Unchecked 1
37725043 10.1021/acs.jmedchem.3c01254 Cytochrome P450 1A2 1
37725043 10.1021/acs.jmedchem.3c01254 Cryptococcus neoformans 1
37725043 10.1021/acs.jmedchem.3c01254 Candida tropicalis 1
37725043 10.1021/acs.jmedchem.3c01254 Pichia kudriavzevii 1
37725043 10.1021/acs.jmedchem.3c01254 Nakaseomyces glabratus 1

Data from ChEMBL 36 via Core Engine