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Compound Detail

CHEMBL3681027

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Cc1[nH]nc(N)c1-c1nc2ccc(S(=O)(=O)NCc3ccncc3)cc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3681027
Phase Preclinical
Structure Type MOL
InChI Key BPOYLASJFDENBE-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

400.5
MW (Da)
2.45
ALogP
7
HBA
3
HBD
126.7
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16N6O2S2
MW 400.49
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -2.07

Activity Summary

IC50 8 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Integrin-linked protein kinase
CHEMBL5247
 IC50 7.4 7.4 40.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.82 5.82 1500.0 1
RAW264.7
CHEMBL612557
 IC50 5.68 5.39 2100.0 3
ADMET
CHEMBL612558
 IC50 5.42 5.42 3800.0 1
HUVEC
CHEMBL613979
 IC50 5.2 5.2 6300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Integrin-linked protein kinase IC50 = 40.0 nM 7.4 Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculov... -
Integrin-linked protein kinase IC50 = 40.0 nM 7.4 In Vitro Ezyme Assay: 5 uL of each compound dilution were robotically pipetted t... -
NON-PROTEIN TARGET IC50 = 1500.0 nM 5.82 Antiinflammatory activity in ConA-stimulated Balb/c mouse primary splenocytes as... -
RAW264.7 IC50 = 2100.0 nM 5.68 Antiinflammatory activity in LPS/IFN-gamma-stimulated Balb/c mouse RAW264.7 cell... -
RAW264.7 IC50 = 3300.0 nM 5.48 Antiinflammatory activity in LPS/IFN-gamma-stimulated Balb/c mouse RAW264.7 cell... -
ADMET IC50 = 3800.0 nM 5.42 Cytotoxicity against ConA-stimulated Balb/c mouse primary splenocytes assessed a... -
HUVEC IC50 = 6300.0 nM 5.2 Antiinflammatory activity in HUVEC assessed as inhibition of TNFalpha-induced MC... -
RAW264.7 IC50 = 9700.0 nM 5.01 Cytotoxicity against Balb/c mouse RAW264.7 cells assessed as cell survival by MT... -

Data from ChEMBL 36 via Core Engine