Compound Detail

CHEMBL3393328

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CC(=O)N1CCC(c2cc(Nc3cc(C#N)ccn3)nc(N3CCC(F)(F)C3)c2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3393328
Phase	Preclinical
Structure Type	MOL
InChI Key	HCDVOAGDQONFDT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

426.5

MW (Da)

3.66

ALogP

HBA

HBD

85.2

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.75

Ki 2 meas. best 7.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase kinase kinase 12 CHEMBL1908389	Ki	7.6	7.6	25.0	1
Protein delta homolog 1 CHEMBL5671	Ki	7.6	7.6	25.0	1
Developmentally-regulated GTP-binding protein 1 CHEMBL6066214	IC50	6.75	6.75	180.0	1
Unchecked CHEMBL612545	IC50	6.75	6.75	180.0	1

Parameter	Value	Units	Species
F	96.0	%	Canis lupus familiaris

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase kinase kinase 12	Ki	=	25.0	nM	7.6	Inhibition of DLK (unknown origin)	25341110
Protein delta homolog 1	Ki	=	25.0	nM	7.6	Binding affinity to DLK (unknown origin) assessed as inhibition constant	37713805
Unchecked	IC50	=	180.0	nM	6.75	Neuroprotective activity in E14.5 rat embryo DRG neurons	25341110
Developmentally-regulated GTP-binding protein 1	IC50	=	180.0	nM	6.75	Inhibition of DRG1 (unknown origin)	37713805

PubMed	DOI	Target Context	# Activities
37713805	10.1016/j.ejmech.2023.115802	ADMET	4
25341110	10.1021/jm5013984	MDCK	2
25341110	10.1021/jm5013984	Unchecked	1
25341110	10.1021/jm5013984	Mitogen-activated protein kinase kinase kinase 12	1
37713805	10.1016/j.ejmech.2023.115802	Protein delta homolog 1	1
37713805	10.1016/j.ejmech.2023.115802	Developmentally-regulated GTP-binding protein 1	1

Data from ChEMBL 36 via Core Engine