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Compound Detail

CHEMBL1351542

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CN1CCN(C(c2ccc(C(F)(F)F)cc2)c2cc(Cl)c3cccnc3c2O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1351542
Phase Preclinical
Structure Type MOL
InChI Key MGSCFBGRMIORPJ-UHFFFAOYSA-N
6
Targets
19
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

435.9
MW (Da)
4.95
ALogP
4
HBA
1
HBD
39.6
PSA (Ų)
0.63
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 C22H21ClF3N3O
MW 435.88
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.25

Activity Summary

EC50 15 meas. best 6.25
IC50 4 meas. best 4.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 6.25 6.25 558.0 1
Unchecked
CHEMBL612545
 EC50 6.18 5.3488 666.0 8
Streptokinase A
CHEMBL1293228
 EC50 6.17 6.17 682.0 1
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 6.1 5.6267 787.0 3
Protein RecA
CHEMBL1741171
 EC50 6.03 6.03 932.0 1
Streptococcus
CHEMBL612313
 EC50 5.19 5.19 6511.0 1
Unchecked
CHEMBL612545
 IC50 4.68 4.5567 21010.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Streptococcus sp. 'group A' EC50 = 558.0 nM 6.25 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Unchecked EC50 = 666.0 nM 6.18 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
Streptokinase A EC50 = 682.0 nM 6.17 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
ATP-dependent molecular chaperone HSP82 EC50 = 787.0 nM 6.1 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
Protein RecA EC50 = 932.0 nM 6.03 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
Unchecked EC50 = 1316.0 nM 5.88 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
ATP-dependent molecular chaperone HSP82 EC50 = 2447.0 nM 5.61 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Measure Toxicity of... -
Unchecked EC50 = 2960.0 nM 5.53 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Streptococcus EC50 = 6511.0 nM 5.19 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Unchecked EC50 = 6540.0 nM 5.18 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
ATP-dependent molecular chaperone HSP82 EC50 = 6721.0 nM 5.17 PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors... -
Unchecked EC50 = 8866.0 nM 5.05 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked EC50 = 9299.0 nM 5.03 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 10512.0 nM 4.98 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 10912.0 nM 4.96 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... -
Unchecked IC50 = 21010.0 nM 4.68 PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit... -
Unchecked IC50 = 30190.0 nM 4.52 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 33980.0 nM 4.47 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -

Data from ChEMBL 36 via Core Engine