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Compound Detail

CHEMBL3681024

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

Basic Information

ChEMBL ID CHEMBL3681024
Phase Preclinical
Structure Type MOL
InChI Key WNAMZFOXKDMWAL-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

391.4
MW (Da)
2.42
ALogP
6
HBA
3
HBD
113.8
PSA (Ų)
0.63
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 C13H12F3N5O2S2
MW 391.40
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -2.25

Activity Summary

IC50 8 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Integrin-linked protein kinase
CHEMBL5247
 IC50 7.05 7.05 90.0 2
RAW264.7
CHEMBL612557
 IC50 5.52 5.2 3000.0 3
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.43 5.43 3700.0 1
HUVEC
CHEMBL613979
 IC50 5.23 5.23 5900.0 1
ADMET
CHEMBL612558
 IC50 4.64 4.64 23100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Integrin-linked protein kinase IC50 = 90.0 nM 7.05 Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculov... -
Integrin-linked protein kinase IC50 = 90.0 nM 7.05 In Vitro Ezyme Assay: 5 uL of each compound dilution were robotically pipetted t... -
RAW264.7 IC50 = 3000.0 nM 5.52 Antiinflammatory activity in LPS/IFN-gamma-stimulated Balb/c mouse RAW264.7 cell... -
NON-PROTEIN TARGET IC50 = 3700.0 nM 5.43 Antiinflammatory activity in ConA-stimulated Balb/c mouse primary splenocytes as... -
RAW264.7 IC50 = 5600.0 nM 5.25 Antiinflammatory activity in LPS/IFN-gamma-stimulated Balb/c mouse RAW264.7 cell... -
HUVEC IC50 = 5900.0 nM 5.23 Antiinflammatory activity in HUVEC assessed as inhibition of TNFalpha-induced MC... -
RAW264.7 IC50 = 14700.0 nM 4.83 Cytotoxicity against Balb/c mouse RAW264.7 cells assessed as cell survival by MT... -
ADMET IC50 = 23100.0 nM 4.64 Cytotoxicity against ConA-stimulated Balb/c mouse primary splenocytes assessed a... -

Data from ChEMBL 36 via Core Engine