Compound Detail

CHEMBL4761354

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CN1CCN(c2ccc(NC(=O)c3n[nH]c4ccc(-c5cncc(CN6CCC(F)(F)C6)c5)cc34)cn2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4761354
Phase	Preclinical
Structure Type	MOL
InChI Key	VEGYHVAUPWTKCC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

532.6

MW (Da)

3.87

ALogP

HBA

HBD

93.3

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 6 meas. best 9.0

IC50 2 meas. best 8.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	EC50	9.0	9.0	1.0	2
Dual specificity protein kinase CLK2 CHEMBL4225	EC50	9.0	9.0	1.0	1
Proto-oncogene Wnt-1 CHEMBL1255129	IC50	8.4	8.4	4.0	1
Unchecked CHEMBL612545	EC50	8.4	7.96	4.0	2
Dual specificity protein kinase CLK3 CHEMBL4226	EC50	7.96	7.96	11.0	1
Unchecked CHEMBL612545	IC50	6.85	6.85	140.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	EC50	=	1.0	nM	9.0	Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as su...	-
Dual specificity protein kinase CLK2	EC50	=	1.0	nM	9.0	Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as subst...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	EC50	=	1.0	nM	9.0	DYRK1A activity assay: SH-SY5Y cells are cultured in DMEM/F-12 medium supplement...	-
Unchecked	EC50	=	4.0	nM	8.4	Effect on Wnt signaling pathway in human SW480 cells harbouring TCF/LEF lucifera...	-
Proto-oncogene Wnt-1	IC50	=	4.0	nM	8.4	Wnt activity assay: Reporter cell lines were generated by stably transducing cel...	-
Dual specificity protein kinase CLK3	EC50	=	11.0	nM	7.96	Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as subs...	-
Unchecked	EC50	=	30.0	nM	7.52	Induction of chondrogenesis in human MSC assessed as incubated for 6 days by rho...	-
Unchecked	IC50	=	140.0	nM	6.85	Inhibition of fibrosis: Each compound was dissolved in DMSO as a 10 mM stock and...	-

Data from ChEMBL 36 via Core Engine