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Compound Detail

CHEMBL3680998

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CNS(=O)(=O)c1ccc2nc(-c3c(N)n[nH]c3C)sc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3680998
Phase Preclinical
Structure Type MOL
InChI Key AVXBZMGJOBYYHF-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

323.4
MW (Da)
1.49
ALogP
6
HBA
3
HBD
113.8
PSA (Ų)
0.68
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 C12H13N5O2S2
MW 323.40
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -2.29

Activity Summary

IC50 9 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Integrin-linked protein kinase
CHEMBL5247
 IC50 7.16 7.16 70.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.1 6.1 800.0 1
RAW264.7
CHEMBL612557
 IC50 5.82 5.6033 1500.0 3
HUVEC
CHEMBL613979
 IC50 5.38 5.38 4200.0 1
Unchecked
CHEMBL612545
 IC50 4.9 4.9 12500.0 1
ADMET
CHEMBL612558
 IC50 4.64 4.64 23000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Integrin-linked protein kinase IC50 = 70.0 nM 7.16 Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculov... -
Integrin-linked protein kinase IC50 = 70.0 nM 7.16 In Vitro Ezyme Assay: 5 uL of each compound dilution were robotically pipetted t... -
NON-PROTEIN TARGET IC50 = 800.0 nM 6.1 Antiinflammatory activity in ConA-stimulated Balb/c mouse primary splenocytes as... -
RAW264.7 IC50 = 1500.0 nM 5.82 Antiinflammatory activity in LPS/IFN-gamma-stimulated Balb/c mouse RAW264.7 cell... -
RAW264.7 IC50 = 1600.0 nM 5.8 Antiinflammatory activity in LPS/IFN-gamma-stimulated Balb/c mouse RAW264.7 cell... -
HUVEC IC50 = 4200.0 nM 5.38 Antiinflammatory activity in HUVEC assessed as inhibition of TNFalpha-induced MC... -
RAW264.7 IC50 = 6400.0 nM 5.19 Cytotoxicity against Balb/c mouse RAW264.7 cells assessed as cell survival by MT... -
Unchecked IC50 = 12500.0 nM 4.9 Cytoprotective activity against PAN-induced toxicity in mouse K5P5 cells assesse... -
ADMET IC50 = 23000.0 nM 4.64 Cytotoxicity against ConA-stimulated Balb/c mouse primary splenocytes assessed a... -

Data from ChEMBL 36 via Core Engine