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Compound Detail

CHEMBL3290337

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N#Cc1ccc2ccc(=O)n(CCN3CCC(NCc4ccc5c(n4)NC(=O)CO5)CC3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3290337
Phase Preclinical
Structure Type MOL
InChI Key ZACXSFNHRGSGEK-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
10
Publications
0
Known Names

Molecular Properties

458.5
MW (Da)
1.85
ALogP
8
HBA
2
HBD
112.3
PSA (Ų)
0.58
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 C25H26N6O3
MW 458.52
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.31

Activity Summary

IC50 2 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DNA gyrase subunit A/DNA gyrase subunit B
CHEMBL3430898
 IC50 6.96 6.96 110.0 1
Unchecked
CHEMBL612545
 IC50 6.96 6.96 110.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 187.0 mL.min-1.kg-1 Rattus norvegicus
F 11.0 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DNA gyrase subunit A/DNA gyrase subunit B IC50 = 110.0 nM 6.96 Inhibition of Mycobacterium tuberculosis H37Rv DNA gyrase holoenzyme-mediated su... 24809953
Unchecked IC50 = 110.0 nM 6.96 Inhibition of Mycobacterium tuberculosis H37Rv DNA gyrase A2B2 holoenzyme superc... 25050172

Literature References

PubMed DOI Target Context # Activities
24809953 10.1021/jm500432n Mycobacterium tuberculosis 7
25050172 10.1021/ml5001728 Mycobacterium tuberculosis 4
24809953 10.1021/jm500432n Caco-2 2
24809953 10.1021/jm500432n Rattus norvegicus 2
24809953 10.1021/jm500432n Unchecked 2
24809953 10.1021/jm500432n DNA gyrase subunit A/DNA gyrase subunit B 1
24809953 10.1021/jm500432n DNA gyrase subunit B 1
24809953 10.1021/jm500432n No relevant target 1
24809953 10.1021/jm500432n Voltage-gated inwardly rectifying potassium channel KCNH2 1
25050172 10.1021/ml5001728 Unchecked 1

Data from ChEMBL 36 via Core Engine