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Compound Detail

CHEMBL4101131

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O=c1c(NCc2ccccn2)c(-c2ccc(N3CCOCC3)cc2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4101131
Phase Preclinical
Structure Type MOL
InChI Key PPDXHFIWMLVDEJ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
14
Publications
0
Known Names

Molecular Properties

349.4
MW (Da)
1.79
ALogP
6
HBA
1
HBD
71.5
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19N3O3
MW 349.39
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.49

Activity Summary

IC50 2 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ATP synthase
CHEMBL2364166
 IC50 7.52 7.52 30.0 1
Unchecked
CHEMBL612545
 IC50 7.52 7.52 30.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.285 hr Mus musculus
T1/2 0.5283 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 30.0 nM 7.52 Inhibition of ATP synthase in Mycobacterium smegmatis inverted membrane vesicles... 28075132
ATP synthase IC50 = 30.0 nM 7.52 Inhibition of Mycobacterium tuberculosis H37Rv ATP synthase by luminometer analy... 37871508

Literature References

PubMed DOI Target Context # Activities
28075132 10.1021/acs.jmedchem.6b01358 Mycobacterium tuberculosis 11
32927218 10.1016/j.ejmech.2020.112538 Unchecked 5
37871508 10.1016/j.bmc.2023.117504 Mycobacterium tuberculosis 5
32927218 10.1016/j.ejmech.2020.112538 ADMET 4
28075132 10.1021/acs.jmedchem.6b01358 Unchecked 2
28075132 10.1021/acs.jmedchem.6b01358 Plasma 1
28075132 10.1021/acs.jmedchem.6b01358 Mus musculus 1
32927218 10.1016/j.ejmech.2020.112538 Vero 1
32927218 10.1016/j.ejmech.2020.112538 Voltage-gated inwardly rectifying potassium channel KCNH2 1
36804747 10.1016/j.bmc.2023.117212 Mycobacterium tuberculosis 1
37871508 10.1016/j.bmc.2023.117504 ATP synthase 1
37871508 10.1016/j.bmc.2023.117504 Unchecked 1
37871508 10.1016/j.bmc.2023.117504 No relevant target 1
37871508 10.1016/j.bmc.2023.117504 RAW264.7 1

Data from ChEMBL 36 via Core Engine