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Compound Detail

CHEMBL1998521

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C/C(=N\Nc1ncnc2sc(C)c(C)c12)c1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1998521
Phase Preclinical
Structure Type MOL
InChI Key QQAPYCCTKYLXHU-VXLYETTFSA-N
4
Targets
18
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

297.4
MW (Da)
3.54
ALogP
6
HBA
1
HBD
63.1
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 C15H15N5S
MW 297.39
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -2.14

Activity Summary

EC50 14 meas. best 6.65
IC50 4 meas. best 7.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.12 5.0775 76.2 4
Unchecked
CHEMBL612545
 EC50 6.65 5.7844 222.0 9
BJ
CHEMBL614358
 EC50 6.15 6.0933 711.0 3
RNA-binding protein pos-1
CHEMBL1293304
 EC50 4.63 4.63 23307.0 1
Zinc finger protein mex-5
CHEMBL1293319
 EC50 4.33 4.33 46700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 76.23 nM 7.12 PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc... -
Unchecked EC50 = 222.0 nM 6.65 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
Unchecked EC50 = 244.0 nM 6.61 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 378.0 nM 6.42 PUBCHEM_BIOASSAY: Luminescence Cell-Based HTS Dose Confirmation to Identify Inhi... -
Unchecked EC50 = 472.0 nM 6.33 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
BJ EC50 = 711.0 nM 6.15 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 754.0 nM 6.12 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 966.0 nM 6.01 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Unchecked EC50 = 2025.0 nM 5.69 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 2600.0 nM 5.58 PUBCHEM_BIOASSAY: Dose response counterscreen for uHTS small molecule activators... -
Unchecked EC50 = 5590.0 nM 5.25 PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the... -
Unchecked EC50 = 10420.0 nM 4.98 PUBCHEM_BIOASSAY: Confirmation dose response of additional hit compounds from hi... -
RNA-binding protein pos-1 EC50 = 23307.0 nM 4.63 PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden... -
Unchecked IC50 = 26420.0 nM 4.58 PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit... -
Unchecked EC50 = 28100.0 nM 4.55 PUBCHEM_BIOASSAY: Dose response counterscreen of small molecule activators of th... -
Unchecked IC50 = 33380.0 nM 4.48 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Zinc finger protein mex-5 EC50 = 46700.0 nM 4.33 PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden... -
Unchecked IC50 = 73850.0 nM 4.13 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -

Data from ChEMBL 36 via Core Engine