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Compound Detail

CHEMBL3193058

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O=C(CCl)/N=c1\sccn1Cc1ccccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3193058
Phase Preclinical
Structure Type MOL
InChI Key PYEWRVJBQXWXNV-QINSGFPZSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

301.2
MW (Da)
2.92
ALogP
3
HBA
0
HBD
34.4
PSA (Ų)
0.80
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 C12H10Cl2N2OS
MW 301.20
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -2.39

Activity Summary

EC50 5 meas. best 6.46
IC50 5 meas. best 6.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.65 6.0033 222.0 3
Jurkat
CHEMBL397
 IC50 6.51 6.51 310.0 1
BJ
CHEMBL614358
 EC50 6.46 5.9125 343.0 4
Unchecked
CHEMBL612545
 EC50 6.16 6.16 691.0 1
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 5.96 5.96 1110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 222.0 nM 6.65 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of both... -
Jurkat IC50 = 310.0 nM 6.51 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS of chemical inhibitors of b... -
BJ EC50 = 343.0 nM 6.46 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound... -
BJ EC50 = 403.0 nM 6.39 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked IC50 = 442.0 nM 6.36 PUBCHEM_BIOASSAY: Luminescent dose response cell-based high throughput screening... -
Unchecked EC50 = 691.0 nM 6.16 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Tyrosine-protein kinase JAK2 IC50 = 1110.0 nM 5.96 PUBCHEM_BIOASSAY: Luminescent counterscreen for inhibitors of the Janus kinase 2... -
BJ EC50 = 1335.0 nM 5.88 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Unchecked IC50 = 10100.0 nM 5.0 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of bot... -
BJ EC50 = 12114.0 nM 4.92 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -

Data from ChEMBL 36 via Core Engine