Compound Detail

CHEMBL4785348

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CC(C)NC(=O)c1n[nH]c2ccc(-c3cncc(CN4CCC(F)(F)CC4)c3)cc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4785348
Phase	Preclinical
Structure Type	MOL
InChI Key	VWPTZVMBSFOJFR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

413.5

MW (Da)

3.99

ALogP

HBA

HBD

73.9

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 7 meas. best 8.22

IC50 2 meas. best 7.33

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	EC50	8.22	8.22	6.0	2
Unchecked CHEMBL612545	EC50	8.1	7.0	8.0	3
Dual specificity protein kinase CLK2 CHEMBL4225	EC50	7.89	7.89	13.0	1
Proto-oncogene Wnt-1 CHEMBL1255129	IC50	7.33	7.33	47.0	1
Unchecked CHEMBL612545	IC50	6.62	6.62	237.0	1
Dual specificity protein kinase CLK3 CHEMBL4226	EC50	5.39	5.39	4024.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	EC50	=	6.0	nM	8.22	Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as su...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	EC50	=	6.0	nM	8.22	DYRK1A activity assay: SH-SY5Y cells are cultured in DMEM/F-12 medium supplement...	-
Unchecked	EC50	=	8.0	nM	8.1	Inhibition of IL1-beta induced MMP3 expression levels in human chondrocytes asse...	-
Dual specificity protein kinase CLK2	EC50	=	13.0	nM	7.89	Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as subst...	-
Unchecked	EC50	=	47.1	nM	7.33	Effect on Wnt signaling pathway in human SW480 cells harbouring TCF/LEF lucifera...	-
Proto-oncogene Wnt-1	IC50	=	47.0	nM	7.33	Wnt activity assay: Reporter cell lines were generated by stably transducing cel...	-
Unchecked	IC50	=	237.0	nM	6.62	Inhibition of fibrosis: Each compound was dissolved in DMSO as a 10 mM stock and...	-
Unchecked	EC50	=	2700.0	nM	5.57	Induction of chondrogenesis in human MSC assessed as incubated for 6 days by rho...	-
Dual specificity protein kinase CLK3	EC50	=	4024.0	nM	5.39	Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as subs...	-

Data from ChEMBL 36 via Core Engine