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Compound Detail

CHEMBL1824041

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N#Cc1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1824041
Phase Preclinical
Structure Type MOL
InChI Key ILRMRAZASPTXGW-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
11
PK Parameters
20
Publications
0
Known Names

Molecular Properties

462.5
MW (Da)
1.26
ALogP
8
HBA
2
HBD
119.8
PSA (Ų)
0.66
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H26N6O4
MW 462.51
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -1.50

Activity Summary

IC50 6 meas. best 8.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.49 8.2275 3.2 4
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.39 4.39 41000.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 640.0 ng.hr.mL-1 Rattus norvegicus
AUC 3090.0 ng.hr.mL-1 Canis lupus familiaris
CL 7.8 mL.min-1.kg-1 Canis lupus familiaris
CL 66.0 mL.min-1.kg-1 Rattus norvegicus
CL 8.51 uL.min-1.(10^6cells)-1 Rattus norvegicus
F 64.0 % Canis lupus familiaris
Fu 0.23 - Homo sapiens
T1/2 5.8 hr Rattus norvegicus
T1/2 166.0 hr Canis lupus familiaris
Vd 23.0 L.kg-1 Rattus norvegicus
Vd 61.0 L.kg-1 Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 3.2 nM 8.49 Inhibition of Escherichia coli DNA gyrase supercoiling activity 21782427
Unchecked IC50 = 3.2 nM 8.49 Inhibition of Escherichia coli ATPase activity of topoisomerase 4 ParC/ParE subu... 21999508
Unchecked IC50 = 3.2 nM 8.49 Inhibition of Escherichia coli topoisomerase 4 34998058
Unchecked IC50 = 36.0 nM 7.44 Inhibition of ParC in reconstituted Escherichia coli ParC/ParE assessed as ParE ... 21782427
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 41000.0 nM 4.39 Inhibition of human ERG by ionworks HT assay 21999508
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 41000.0 nM 4.39 Inhibition of hERG 34998058

Literature References

PubMed DOI Target Context # Activities
21999508 10.1021/jm2008826 Canis familiaris 5
21999508 10.1021/jm2008826 Rattus norvegicus 4
- 10.6019/CHEMBL3301361 ADMET 3
21782427 10.1016/j.bmcl.2011.06.126 Escherichia coli 2
21782427 10.1016/j.bmcl.2011.06.126 Unchecked 2
21782427 10.1016/j.bmcl.2011.06.126 Voltage-gated inwardly rectifying potassium channel KCNH2 1
34998058 10.1016/j.ejmech.2021.114085 Streptococcus pneumoniae 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
21782427 10.1016/j.bmcl.2011.06.126 Moraxella catarrhalis 1
21782427 10.1016/j.bmcl.2011.06.126 Klebsiella pneumoniae 1
21782427 10.1016/j.bmcl.2011.06.126 Pseudomonas aeruginosa 1
21782427 10.1016/j.bmcl.2011.06.126 Streptococcus pneumoniae 1
21782427 10.1016/j.bmcl.2011.06.126 Streptococcus pyogenes 1
21782427 10.1016/j.bmcl.2011.06.126 Staphylococcus aureus 1
21782427 10.1016/j.bmcl.2011.06.126 No relevant target 1

Data from ChEMBL 36 via Core Engine