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Compound Detail

CHEMBL3681007

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Cc1[nH]nc(N)c1-c1nc2cc(F)c(S(N)(=O)=O)cc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3681007
Phase Preclinical
Structure Type MOL
InChI Key VBUGCZILHWRGPF-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

327.4
MW (Da)
1.36
ALogP
6
HBA
3
HBD
127.8
PSA (Ų)
0.65
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H10FN5O2S2
MW 327.37
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -2.21

Activity Summary

IC50 8 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Integrin-linked protein kinase
CHEMBL5247
 IC50 8.15 8.15 7.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.0 6.0 1000.0 1
RAW264.7
CHEMBL612557
 IC50 5.57 5.2633 2700.0 3
HUVEC
CHEMBL613979
 IC50 5.57 5.57 2700.0 1
ADMET
CHEMBL612558
 IC50 4.82 4.82 15100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Integrin-linked protein kinase IC50 = 7.0 nM 8.15 Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculov... -
Integrin-linked protein kinase IC50 = 7.0 nM 8.15 In Vitro Ezyme Assay: 5 uL of each compound dilution were robotically pipetted t... -
NON-PROTEIN TARGET IC50 = 1000.0 nM 6.0 Antiinflammatory activity in ConA-stimulated Balb/c mouse primary splenocytes as... -
RAW264.7 IC50 = 2700.0 nM 5.57 Antiinflammatory activity in LPS/IFN-gamma-stimulated Balb/c mouse RAW264.7 cell... -
HUVEC IC50 = 2700.0 nM 5.57 Antiinflammatory activity in HUVEC assessed as inhibition of TNFalpha-induced MC... -
RAW264.7 IC50 = 6700.0 nM 5.17 Cytotoxicity against Balb/c mouse RAW264.7 cells assessed as cell survival by MT... -
RAW264.7 IC50 = 9000.0 nM 5.05 Antiinflammatory activity in LPS/IFN-gamma-stimulated Balb/c mouse RAW264.7 cell... -
ADMET IC50 = 15100.0 nM 4.82 Cytotoxicity against ConA-stimulated Balb/c mouse primary splenocytes assessed a... -

Data from ChEMBL 36 via Core Engine