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Compound Detail

CHEMBL1341978

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O=C(CC1CCCCC1)N1CCC(c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1341978
Phase Preclinical
Structure Type MOL
InChI Key NLFNWEYWUMEBOV-UHFFFAOYSA-N
1
Targets
5
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

486.6
MW (Da)
4.20
ALogP
6
HBA
0
HBD
96.6
PSA (Ų)
0.61
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 C25H34N4O4S
MW 486.64
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -1.94

Activity Summary

IC50 4 meas. best 6.77
Ki 1 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Enoyl-[acyl-carrier-protein] reductase [NADH]
CHEMBL2150835
 IC50 6.77 5.8175 170.0 4
Enoyl-[acyl-carrier-protein] reductase [NADH]
CHEMBL2150835
 Ki 5.16 5.16 7000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Enoyl-[acyl-carrier-protein] reductase [NADH] IC50 = 170.0 nM 6.77 Inhibition of Francisella tularensis SCHU S4 FabI R96M mutant using CrCoA as sub... 23815100
Enoyl-[acyl-carrier-protein] reductase [NADH] IC50 = 800.0 nM 6.1 Inhibition of Francisella tularensis SCHU S4 FabI R96G mutant using CrCoA as sub... 23815100
Enoyl-[acyl-carrier-protein] reductase [NADH] IC50 = 5000.0 nM 5.3 Inhibition of Francisella tularensis SCHU S4 FabI F203L mutant using CrCoA as su... 23815100
Enoyl-[acyl-carrier-protein] reductase [NADH] Ki = 7000.0 nM 5.16 Competitive inhibition of C-terminal His6-tagged Francisella tularensis SCHU S4 ... 23815100
Enoyl-[acyl-carrier-protein] reductase [NADH] IC50 = 8000.0 nM 5.1 Inhibition of C-terminal His6-tagged wild type Francisella tularensis SCHU S4 Fa... 23815100

Literature References

PubMed DOI Target Context # Activities
23815100 10.1021/jm4001242 Enoyl-[acyl-carrier-protein] reductase [NADH] 6
23815100 10.1021/jm4001242 Unchecked 3
23815100 10.1021/jm4001242 ADMET 2
23815100 10.1021/jm4001242 Staphylococcus aureus 1
23815100 10.1021/jm4001242 Pseudomonas aeruginosa 1
23815100 10.1021/jm4001242 Escherichia coli 1
23815100 10.1021/jm4001242 Francisella tularensis subsp. tularensis SCHU S4 1
23815100 10.1021/jm4001242 Bacillus anthracis 1

Data from ChEMBL 36 via Core Engine