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Compound Detail

CHEMBL2165063

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COc1ccc2ncc(=O)n(CCN3CCC(NCc4ccc5c(n4)NC(=O)CO5)CC3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2165063
Phase Preclinical
Structure Type MOL
InChI Key VQECILSOQQFMKP-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
20
PK Parameters
20
Publications
0
Known Names

Molecular Properties

464.5
MW (Da)
1.39
ALogP
9
HBA
2
HBD
110.6
PSA (Ų)
0.54
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 C24H28N6O4
MW 464.53
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.16

Activity Summary

IC50 8 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.66 8.66 2.2 3
Potassium voltage-gated channel subfamily KQT member 1
CHEMBL1866
 IC50 4.46 4.46 35000.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.46 4.46 35000.0 3
Voltage-dependent L-type calcium channel subunit alpha-1C
CHEMBL1940
 IC50 4.04 4.04 92000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 6800.0 ng.hr.mL-1 Canis lupus familiaris
AUC 190.0 ng.hr.mL-1 Rattus norvegicus
AUC 6800.0 ng.hr.mL-1 Canis lupus familiaris
AUC 190.0 ng.hr.mL-1 Rattus norvegicus
CL 8.5 mL.min-1.kg-1 Canis lupus familiaris
CL 252.0 mL.min-1.kg-1 Rattus norvegicus
CL 8.5 mL.min-1.kg-1 Canis lupus familiaris
CL 252.0 mL.min-1.kg-1 Rattus norvegicus
F - % Canis lupus familiaris
F 18.0 % Rattus norvegicus
Fu 0.26 - Homo sapiens
Fu 0.26 - Homo sapiens
T1/2 13.0 hr Canis lupus familiaris
T1/2 1.9 hr Rattus norvegicus
T1/2 13.0 hr Canis lupus familiaris
T1/2 1.9 hr Rattus norvegicus
Vd 2.0 L.kg-1 Canis lupus familiaris
Vd 23.0 L.kg-1 Rattus norvegicus
Vd 2.0 L.kg-1 Canis lupus familiaris
Vd 23.0 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2.2 nM 8.66 Inhibition of Escherichia coli DNA topoisomerase 4 subunit ParC/DNA topoisomeras... 22779424
Unchecked IC50 = 2.2 nM 8.66 Inhibition of Escherichia coli topoisomerase IV ATPase activity 25155913
Unchecked IC50 = 2.2 nM 8.66 Inhibition of Escherichia coli topoisomerase 4 34998058
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 35000.0 nM 4.46 Inhibition of human ERG by Ionworks assay 22779424
Potassium voltage-gated channel subfamily KQT member 1 IC50 = 35000.0 nM 4.46 Inhibition of potassium channel IKs (unknown origin) 25155913
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 35000.0 nM 4.46 Inhibition of human ERG by cell-based patch clamp method 25155913
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 35000.0 nM 4.46 Inhibition of hERG 34998058
Voltage-dependent L-type calcium channel subunit alpha-1C IC50 = 92000.0 nM 4.04 Inhibition of potassium channel Cav1.2 (unknown origin) 25155913

Literature References

PubMed DOI Target Context # Activities
25155913 10.1016/j.bmc.2014.07.040 Canis familiaris 5
25155913 10.1016/j.bmc.2014.07.040 Rattus norvegicus 5
22779424 10.1021/jm300690s Rattus norvegicus 4
22779424 10.1021/jm300690s Canis familiaris 4
22779424 10.1021/jm300690s No relevant target 2
25155913 10.1016/j.bmc.2014.07.040 No relevant target 2
25155913 10.1016/j.bmc.2014.07.040 Pseudomonas aeruginosa 2
25155913 10.1016/j.bmc.2014.07.040 Escherichia coli 2
34998058 10.1016/j.ejmech.2021.114085 No relevant target 2
25155913 10.1016/j.bmc.2014.07.040 Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4 1
22779424 10.1021/jm300690s ADMET 1
25155913 10.1016/j.bmc.2014.07.040 Potassium voltage-gated channel subfamily KQT member 1 1
25155913 10.1016/j.bmc.2014.07.040 Potassium voltage-gated channel subfamily A member 5 1
25155913 10.1016/j.bmc.2014.07.040 Voltage-dependent L-type calcium channel subunit alpha-1C 1
25155913 10.1016/j.bmc.2014.07.040 Voltage-dependent T-type calcium channel subunit alpha-1H 1
34998058 10.1016/j.ejmech.2021.114085 Streptococcus pneumoniae 1
22779424 10.1021/jm300690s Staphylococcus aureus 1
22779424 10.1021/jm300690s Streptococcus pneumoniae 1
22779424 10.1021/jm300690s Escherichia coli 1
22779424 10.1021/jm300690s Plasma 1

Data from ChEMBL 36 via Core Engine