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Compound Detail

CHEMBL283849

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CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CCF)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL283849
Phase Preclinical
Structure Type MOL
InChI Key QKWMLWIDWFIZHY-UHFFFAOYSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

351.4
MW (Da)
1.56
ALogP
5
HBA
1
HBD
65.8
PSA (Ų)
0.91
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H19F2N3O3
MW 351.35
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.11

Activity Summary

IC50 6 meas. best 6.51
EC50 3 meas. best 5.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.51 6.2633 310.0 6
Streptokinase A
CHEMBL1293228
 EC50 5.36 5.36 4370.0 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.25 5.25 5579.0 1
Streptococcus
CHEMBL612313
 EC50 5.12 5.12 7642.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 310.0 nM 6.51 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 370.0 nM 6.43 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 444.0 nM 6.35 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 510.0 nM 6.29 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 930.0 nM 6.03 PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit... -
Unchecked IC50 = 1060.0 nM 5.97 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Streptokinase A EC50 = 4370.0 nM 5.36 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus sp. 'group A' EC50 = 5579.0 nM 5.25 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus EC50 = 7642.0 nM 5.12 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -

Literature References

PubMed DOI Target Context # Activities
7452690 10.1021/jm00186a014 Staphylococcus aureus 1
7452690 10.1021/jm00186a014 Escherichia coli 1
7452690 10.1021/jm00186a014 Pseudomonas aeruginosa 1
15857152 10.1021/jm040204g Staphylococcus aureus 1
15857152 10.1021/jm040204g Streptococcus pneumoniae 1
15857152 10.1021/jm040204g Escherichia coli 1
15857152 10.1021/jm040204g Pseudomonas aeruginosa 1

Data from ChEMBL 36 via Core Engine