Compound Detail

CHEMBL4762155

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CC(C)Oc1ccc(NC(=O)c2n[nH]c3ccc(-c4cncc(CN5CCCCC5)c4)cc23)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4762155
Phase	Preclinical
Structure Type	MOL
InChI Key	QWXGMMPJHDIFKI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

470.6

MW (Da)

5.05

ALogP

HBA

HBD

96.0

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 6 meas. best 8.52

IC50 2 meas. best 7.39

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	EC50	8.52	8.145	3.0	2
Unchecked CHEMBL612545	EC50	8.0	7.695	10.0	2
Dual specificity protein kinase CLK2 CHEMBL4225	EC50	7.89	7.89	13.0	1
Proto-oncogene Wnt-1 CHEMBL1255129	IC50	7.39	7.39	41.0	1
Unchecked CHEMBL612545	IC50	6.6	6.6	251.0	1
Dual specificity protein kinase CLK3 CHEMBL4226	EC50	6.21	6.21	616.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	EC50	=	3.0	nM	8.52	DYRK1A activity assay: SH-SY5Y cells are cultured in DMEM/F-12 medium supplement...	-
Unchecked	EC50	=	10.0	nM	8.0	Induction of chondrogenesis in human MSC assessed as incubated for 6 days by rho...	-
Dual specificity protein kinase CLK2	EC50	=	13.0	nM	7.89	Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as subst...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	EC50	=	17.0	nM	7.77	Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as su...	-
Unchecked	EC50	=	41.0	nM	7.39	Effect on Wnt signaling pathway in human SW480 cells harbouring TCF/LEF lucifera...	-
Proto-oncogene Wnt-1	IC50	=	41.0	nM	7.39	Wnt activity assay: Reporter cell lines were generated by stably transducing cel...	-
Unchecked	IC50	=	251.0	nM	6.6	Inhibition of fibrosis: Each compound was dissolved in DMSO as a 10 mM stock and...	-
Dual specificity protein kinase CLK3	EC50	=	616.0	nM	6.21	Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as subs...	-

Data from ChEMBL 36 via Core Engine