Compound Detail

CHEMBL4743194

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CC(C)Oc1ccc(NC(=O)c2n[nH]c3ccc(-c4cncc(CN5CC6CC(C5)O6)c4)cc23)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4743194
Phase	Preclinical
Structure Type	MOL
InChI Key	OLMDVYFVQFYWFE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

484.6

MW (Da)

4.03

ALogP

HBA

HBD

105.3

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 7 meas. best 9.7

IC50 2 meas. best 7.21

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	9.7	8.1433	0.2	3
Dual specificity protein kinase CLK2 CHEMBL4225	EC50	8.7	8.7	2.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	EC50	8.4	8.4	4.0	2
Proto-oncogene Wnt-1 CHEMBL1255129	IC50	7.21	7.21	61.0	1
Dual specificity protein kinase CLK3 CHEMBL4226	EC50	7.06	7.06	88.0	1
Unchecked CHEMBL612545	IC50	6.75	6.75	180.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	0.2	nM	9.7	Inhibition of IL1-beta induced MMP3 expression levels in human chondrocytes asse...	-
Dual specificity protein kinase CLK2	EC50	=	2.0	nM	8.7	Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as subst...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	EC50	=	4.0	nM	8.4	Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as su...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	EC50	=	4.0	nM	8.4	DYRK1A activity assay: SH-SY5Y cells are cultured in DMEM/F-12 medium supplement...	-
Unchecked	EC50	=	30.0	nM	7.52	Induction of chondrogenesis in human MSC assessed as incubated for 6 days by rho...	-
Unchecked	EC50	=	61.0	nM	7.21	Effect on Wnt signaling pathway in human SW480 cells harbouring TCF/LEF lucifera...	-
Proto-oncogene Wnt-1	IC50	=	61.0	nM	7.21	Wnt activity assay: Reporter cell lines were generated by stably transducing cel...	-
Dual specificity protein kinase CLK3	EC50	=	88.0	nM	7.06	Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as subs...	-
Unchecked	IC50	=	180.0	nM	6.75	Inhibition of fibrosis: Each compound was dissolved in DMSO as a 10 mM stock and...	-

Data from ChEMBL 36 via Core Engine