Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1390649

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(C(=O)N1CC=C(c2ccccc2)CC1)c1c[nH]c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1390649
Phase Preclinical
Structure Type MOL
InChI Key DYWPUERMMIWEDG-UHFFFAOYSA-N
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

330.4
MW (Da)
3.67
ALogP
2
HBA
1
HBD
53.2
PSA (Ų)
0.59
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18N2O2
MW 330.39
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.64

Activity Summary

IC50 6 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Enoyl-[acyl-carrier-protein] reductase [NADH]
CHEMBL2150835
 IC50 6.52 5.5133 300.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Enoyl-[acyl-carrier-protein] reductase [NADH] IC50 = 300.0 nM 6.52 Inhibition of Francisella tularensis SCHU S4 FabI R96G mutant using CrCoA as sub... 23815100
Enoyl-[acyl-carrier-protein] reductase [NADH] IC50 = 600.0 nM 6.22 Inhibition of Francisella tularensis SCHU S4 FabI R96M mutant using CrCoA as sub... 23815100
Enoyl-[acyl-carrier-protein] reductase [NADH] IC50 = 3000.0 nM 5.52 Inhibition of C-terminal His6-tagged wild type Francisella tularensis SCHU S4 Fa... 23815100
Enoyl-[acyl-carrier-protein] reductase [NADH] IC50 = 9000.0 nM 5.05 Inhibition of Francisella tularensis SCHU S4 FabI F93V mutant using CrCoA as sub... 23815100
Enoyl-[acyl-carrier-protein] reductase [NADH] IC50 = 12000.0 nM 4.92 Inhibition of C-terminal His6-tagged Francisella tularensis SCHU S4 FabI express... 23815100
Enoyl-[acyl-carrier-protein] reductase [NADH] IC50 = 14000.0 nM 4.85 Inhibition of Francisella tularensis SCHU S4 FabI F203L mutant using CrCoA as su... 23815100

Literature References

PubMed DOI Target Context # Activities
23815100 10.1021/jm4001242 Enoyl-[acyl-carrier-protein] reductase [NADH] 6
23815100 10.1021/jm4001242 Unchecked 4
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 Bacillus anthracis 1
23815100 10.1021/jm4001242 Francisella tularensis subsp. tularensis SCHU S4 1

Data from ChEMBL 36 via Core Engine