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Compound Detail

CHEMBL3685661

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Cc1[nH]nc(N)c1-c1nc2cc(F)ccc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3685661
Phase Preclinical
Structure Type MOL
InChI Key UPFLHWHGWALIPT-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

248.3
MW (Da)
2.72
ALogP
4
HBA
2
HBD
67.6
PSA (Ų)
0.70
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H9FN4S
MW 248.29
Aromatic Rings 3
Heavy Atoms 17
NP-Likeness -2.20

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
RAW264.7
CHEMBL612557
 IC50 5.3 4.9833 5000.0 3
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.99 4.99 10300.0 1
HUVEC
CHEMBL613979
 IC50 4.73 4.73 18500.0 1
ADMET
CHEMBL612558
 IC50 4.65 4.65 22600.0 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... -
RAW264.7 IC50 = 5000.0 nM 5.3 Antiinflammatory activity in LPS/IFN-gamma-stimulated Balb/c mouse RAW264.7 cell... -
NON-PROTEIN TARGET IC50 = 10300.0 nM 4.99 Antiinflammatory activity in ConA-stimulated Balb/c mouse primary splenocytes as... -
RAW264.7 IC50 = 10700.0 nM 4.97 Antiinflammatory activity in LPS/IFN-gamma-stimulated Balb/c mouse RAW264.7 cell... -
HUVEC IC50 = 18500.0 nM 4.73 Antiinflammatory activity in HUVEC assessed as inhibition of TNFalpha-induced MC... -
RAW264.7 IC50 = 20700.0 nM 4.68 Cytotoxicity against Balb/c mouse RAW264.7 cells assessed as cell survival by MT... -
ADMET IC50 = 22600.0 nM 4.65 Cytotoxicity against ConA-stimulated Balb/c mouse primary splenocytes assessed a... -

Data from ChEMBL 36 via Core Engine