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Compound Detail

CHEMBL5201484

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CC(C)[C@H]1CO[C@]23CCN(Cc4ccc(C(F)(F)F)cc4)C[C@H]2CCC(=O)N13
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5201484
Phase Preclinical
Structure Type MOL
InChI Key PAMPCWHQTAFLOF-QWFCFKBJSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

396.4
MW (Da)
3.90
ALogP
3
HBA
0
HBD
32.8
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H27F3N2O2
MW 396.45
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -0.41

Activity Summary

IC50 4 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Type II NADH:quinone oxidoreductase Ndh
CHEMBL5169228
 IC50 7.92 7.675 12.0 2
Type II NADH:quinone oxidoreductase NdhA
CHEMBL5169229
 IC50 7.23 7.23 59.0 1
Mycobacterium tuberculosis
CHEMBL360
 IC50 6.34 6.34 460.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Type II NADH:quinone oxidoreductase Ndh IC50 = 12.0 nM 7.92 Inhibition of Mycobacterium tuberculosis recombinant type II NADH dehydrogenase ... 36473699
Type II NADH:quinone oxidoreductase Ndh IC50 = 37.0 nM 7.43 Inhibition of Mycobacterium smegmatis MC2 155 recombinant type II NADH dehydroge... 36473699
Type II NADH:quinone oxidoreductase NdhA IC50 = 59.0 nM 7.23 Inhibition of Mycobacterium smegmatis MC2 155 recombinant ndhA assessed as rate ... 36473699
Mycobacterium tuberculosis IC50 = 460.0 nM 6.34 Antimycobacterial activity against Mycobacterium tuberculosis H37Rv infected in ... 36473699

Literature References

PubMed DOI Target Context # Activities
36473699 10.1021/acs.jmedchem.2c01493 Mycobacterium tuberculosis 9
36473699 10.1021/acs.jmedchem.2c01493 Mycobacterium marinum 5
36473699 10.1021/acs.jmedchem.2c01493 ADMET 3
36473699 10.1021/acs.jmedchem.2c01493 Type II NADH:quinone oxidoreductase Ndh 2
36473699 10.1021/acs.jmedchem.2c01493 Mycobacteroides abscessus 2
36473699 10.1021/acs.jmedchem.2c01493 Escherichia coli 2
36473699 10.1021/acs.jmedchem.2c01493 Unchecked 2
36473699 10.1021/acs.jmedchem.2c01493 Type II NADH:quinone oxidoreductase NdhA 1
36473699 10.1021/acs.jmedchem.2c01493 No relevant target 1
36473699 10.1021/acs.jmedchem.2c01493 Mycobacterium avium 1
36473699 10.1021/acs.jmedchem.2c01493 Mycolicibacterium smegmatis 1
36473699 10.1021/acs.jmedchem.2c01493 Bacillus subtilis 1
36473699 10.1021/acs.jmedchem.2c01493 Staphylococcus aureus 1
36473699 10.1021/acs.jmedchem.2c01493 Pseudomonas aeruginosa 1
36473699 10.1021/acs.jmedchem.2c01493 Klebsiella pneumoniae 1
36473699 10.1021/acs.jmedchem.2c01493 Acinetobacter baumannii 1

Data from ChEMBL 36 via Core Engine