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Compound Detail

CHEMBL1968732

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Cc1ccc(S(=O)(=O)/N=C2/C=C(Sc3nc[nH]n3)C(=O)c3ccccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1968732
Phase Preclinical
Structure Type MOL
InChI Key HDOKKAMQZREOLG-KQWNVCNZSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

410.5
MW (Da)
3.16
ALogP
6
HBA
1
HBD
105.1
PSA (Ų)
0.71
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 C19H14N4O3S2
MW 410.48
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.21

Activity Summary

IC50 8 meas. best 5.75
EC50 1 meas. best 5.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hexokinase HKDC1
CHEMBL1741200
 IC50 5.75 5.615 1800.0 2
Unchecked
CHEMBL612545
 EC50 5.67 5.67 2130.0 1
C-C chemokine receptor type 6
CHEMBL4423
 IC50 5.51 5.51 3120.0 1
DNA damage-inducible transcript 3 protein
CHEMBL2146304
 IC50 5.0 5.0 10000.0 1
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 IC50 4.71 4.71 19733.2 1
Unchecked
CHEMBL612545
 IC50 4.49 4.4 32590.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hexokinase HKDC1 IC50 = 1800.0 nM 5.75 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ... -
Unchecked EC50 = 2130.0 nM 5.67 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
C-C chemokine receptor type 6 IC50 = 3120.0 nM 5.51 PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of th... -
Hexokinase HKDC1 IC50 = 3290.0 nM 5.48 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ... -
DNA damage-inducible transcript 3 protein IC50 = 10000.0 nM 5.0 PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator... -
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 19733.19 nM 4.71 PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito... -
Unchecked IC50 = 32590.0 nM 4.49 PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit... -
Unchecked IC50 = 36590.0 nM 4.44 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 53780.0 nM 4.27 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -

Data from ChEMBL 36 via Core Engine