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Compound Detail

CHEMBL1464261

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COc1ccc(Cn2c(SCc3cc(C)ccc3C)nc3cc(OC)c(OC)cc3c2=N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1464261
Phase Preclinical
Structure Type MOL
InChI Key MJUUNVIXFDMFRG-UHFFFAOYSA-N
7
Targets
15
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

475.6
MW (Da)
5.50
ALogP
7
HBA
1
HBD
69.4
PSA (Ų)
0.27
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H29N3O3S
MW 475.61
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.14

Activity Summary

EC50 12 meas. best 5.92
IC50 3 meas. best 5.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.92 5.1957 1192.0 7
Unchecked
CHEMBL612545
 IC50 5.59 5.59 2589.0 1
Streptokinase A
CHEMBL1293228
 EC50 5.56 5.37 2726.0 2
DNA damage-inducible transcript 3 protein
CHEMBL2146304
 IC50 5.45 5.45 3550.0 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.29 5.29 5158.0 1
Insulin-degrading enzyme
CHEMBL1293287
 EC50 5.16 5.16 6954.0 1
Streptococcus
CHEMBL612313
 EC50 5.08 5.08 8367.0 1
HEK293
CHEMBL614818
 IC50 4.97 4.97 10658.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 1192.0 nM 5.92 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Unchecked EC50 = 1877.0 nM 5.73 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked EC50 = 2467.0 nM 5.61 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked IC50 = 2589.0 nM 5.59 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium... -
Streptokinase A EC50 = 2726.0 nM 5.56 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
DNA damage-inducible transcript 3 protein IC50 = 3550.0 nM 5.45 PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator... -
Streptococcus sp. 'group A' EC50 = 5158.0 nM 5.29 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptokinase A EC50 = 6670.0 nM 5.18 PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify I... -
Insulin-degrading enzyme EC50 = 6954.0 nM 5.16 PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dos... -
Streptococcus EC50 = 8367.0 nM 5.08 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Unchecked EC50 = 9830.0 nM 5.01 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
Unchecked EC50 = 10823.0 nM 4.97 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
HEK293 IC50 = 10658.0 nM 4.97 PUBCHEM_BIOASSAY: Counterscreen for activators of insulin-degrading enzyme (IDE)... -
Unchecked EC50 = 24065.0 nM 4.62 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 30723.0 nM 4.51 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -

Data from ChEMBL 36 via Core Engine