Compound Detail

CHEMBL3681009

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Cc1[nH]nc(N)c1-c1nc2cc(F)c(S(=O)(=O)NCc3ccncc3)cc2s1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3681009
Phase	Preclinical
Structure Type	MOL
InChI Key	AYMNDSCQMZZEPC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

418.5

MW (Da)

2.59

ALogP

HBA

HBD

126.7

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 6.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Integrin-linked protein kinase CHEMBL5247	IC50	6.89	6.89	130.0	2
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.48	5.48	3300.0	1
RAW264.7 CHEMBL612557	IC50	5.36	5.05	4400.0	3
HUVEC CHEMBL613979	IC50	4.93	4.93	11700.0	1
ADMET CHEMBL612558	IC50	4.83	4.83	14800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Integrin-linked protein kinase	IC50	=	130.0	nM	6.89	Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculov...	-
Integrin-linked protein kinase	IC50	=	130.0	nM	6.89	In Vitro Ezyme Assay: 5 uL of each compound dilution were robotically pipetted t...	-
NON-PROTEIN TARGET	IC50	=	3300.0	nM	5.48	Antiinflammatory activity in ConA-stimulated Balb/c mouse primary splenocytes as...	-
RAW264.7	IC50	=	4400.0	nM	5.36	Antiinflammatory activity in LPS/IFN-gamma-stimulated Balb/c mouse RAW264.7 cell...	-
RAW264.7	IC50	=	6900.0	nM	5.16	Antiinflammatory activity in LPS/IFN-gamma-stimulated Balb/c mouse RAW264.7 cell...	-
HUVEC	IC50	=	11700.0	nM	4.93	Antiinflammatory activity in HUVEC assessed as inhibition of TNFalpha-induced MC...	-
ADMET	IC50	=	14800.0	nM	4.83	Cytotoxicity against ConA-stimulated Balb/c mouse primary splenocytes assessed a...	-
RAW264.7	IC50	=	23400.0	nM	4.63	Cytotoxicity against Balb/c mouse RAW264.7 cells assessed as cell survival by MT...	-

Data from ChEMBL 36 via Core Engine