Compound Detail

CHEMBL5271137

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CN1CCC[C@@H](c2cn(-c3ccnc(N)n3)c3cc(C#CC(C)(C)O)ncc23)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5271137
Phase	Preclinical
Structure Type	MOL
InChI Key	NCHXPUWCNFDAKF-OAHLLOKOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

390.5

MW (Da)

2.33

ALogP

HBA

HBD

93.1

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 7.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tau-tubulin kinase 1 CHEMBL1926492	IC50	7.75	6.94	18.0	2
HepG2 CHEMBL395	IC50	7.22	7.09	60.0	2

Parameter	Value	Units	Species
CL	5.0	mL.min-1.kg-1	Homo sapiens
CL	11.0	mL.min-1.kg-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tau-tubulin kinase 1	IC50	=	18.0	nM	7.75	Inhibition of GST-tagged TTBK1 (1 to 421) (unknown origin) using DNA Topoisomera...	33944571
HepG2	IC50	=	60.0	nM	7.22	Cytotoxicity against human HepG2 cells in glucose containing media incubated for...	33944571
HepG2	IC50	=	110.0	nM	6.96	Cytotoxicity against human HepG2 cells in galactose containing media incubated f...	33944571
Tau-tubulin kinase 1	IC50	=	737.0	nM	6.13	Inhibition of TTBK1 in human HEK293T cells incubated for 1 hrs by HTRF assay	33944571

PubMed	DOI	Target Context	# Activities
33944571	10.1021/acs.jmedchem.1c00382	ADMET	4
33944571	10.1021/acs.jmedchem.1c00382	Tau-tubulin kinase 1	2
33944571	10.1021/acs.jmedchem.1c00382	No relevant target	2
33944571	10.1021/acs.jmedchem.1c00382	HepG2	2

Data from ChEMBL 36 via Core Engine