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Compound Detail

CHEMBL1916542

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COc1ccc2ncc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1916542
Phase Preclinical
Structure Type MOL
InChI Key BXRUVICIPTZRAL-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
14
PK Parameters
20
Publications
0
Known Names

Molecular Properties

451.5
MW (Da)
1.83
ALogP
9
HBA
1
HBD
90.7
PSA (Ų)
0.58
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 C24H29N5O4
MW 451.53
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.07

Activity Summary

IC50 4 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.3 8.3 5.0 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.72 4.72 19000.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 190.0 ng.hr.mL-1 Rattus norvegicus
AUC 2300.0 ng.hr.mL-1 Canis lupus familiaris
AUC 470.0 ng.hr.mL-1 Mus musculus
AUC 760.0 ng.hr.mL-1 Mus musculus
AUC 1170.0 ng.hr.mL-1 Mus musculus
AUC 1790.0 ng.hr.mL-1 Mus musculus
CL 21.0 mL.min-1.kg-1 Canis lupus familiaris
CL 338.0 mL.min-1.kg-1 Rattus norvegicus
CL 150.0 uL.min-1.(10^6cells)-1 Rattus norvegicus
Fu 0.57 - Homo sapiens
T1/2 2.8 hr Rattus norvegicus
T1/2 8.3 hr Canis lupus familiaris
Vd 32.0 L.kg-1 Rattus norvegicus
Vd 11.0 L.kg-1 Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 5.0 nM 8.3 Inhibition of Escherichia coli ATPase activity of topoisomerase 4 ParC/ParE subu... 21999508
Unchecked IC50 = 5.0 nM 8.3 Inhibition of Escherichia coli topoisomerase 4 34998058
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 19000.0 nM 4.72 Inhibition of human ERG by ionworks HT assay 21999508
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 19000.0 nM 4.72 Inhibition of hERG 34998058

Literature References

PubMed DOI Target Context # Activities
21999508 10.1021/jm2008826 Staphylococcus aureus 5
21999508 10.1021/jm2008826 Rattus norvegicus 4
21999508 10.1021/jm2008826 Canis familiaris 4
21999508 10.1021/jm2008826 Mus musculus 4
34998058 10.1016/j.ejmech.2021.114085 Streptococcus pneumoniae 1
34998058 10.1016/j.ejmech.2021.114085 Voltage-gated inwardly rectifying potassium channel KCNH2 1
34998058 10.1016/j.ejmech.2021.114085 No relevant target 1
34998058 10.1016/j.ejmech.2021.114085 Unchecked 1
34998058 10.1016/j.ejmech.2021.114085 Escherichia coli 1
34998058 10.1016/j.ejmech.2021.114085 Staphylococcus aureus 1
34998058 10.1016/j.ejmech.2021.114085 Pseudomonas aeruginosa 1
- 10.6019/CHEMBL3301361 No relevant target 1
- 10.6019/CHEMBL3301361 ADMET 1
21999508 10.1021/jm2008826 Unchecked 1
21999508 10.1021/jm2008826 Streptococcus pneumoniae 1
21999508 10.1021/jm2008826 Pseudomonas aeruginosa 1
21999508 10.1021/jm2008826 Escherichia coli 1
21999508 10.1021/jm2008826 No relevant target 1
21999508 10.1021/jm2008826 Plasma 1
21999508 10.1021/jm2008826 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine