Compound Detail

CHEMBL5274528

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CC(C)(O)C#Cc1cc2c(ccn2-c2ccnc(N)n2)cc1F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5274528
Phase	Preclinical
Structure Type	MOL
InChI Key	QNLKTULNTVSYRA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

310.3

MW (Da)

2.26

ALogP

HBA

HBD

77.0

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 7.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HepG2 CHEMBL395	IC50	7.55	7.375	28.0	2
Tau-tubulin kinase 1 CHEMBL1926492	IC50	7.07	6.4	86.0	2

Parameter	Value	Units	Species
CL	21.0	mL.min-1.kg-1	Homo sapiens
CL	69.0	mL.min-1.kg-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HepG2	IC50	=	28.0	nM	7.55	Cytotoxicity against human HepG2 cells in glucose containing media incubated for...	33944571
HepG2	IC50	=	63.0	nM	7.2	Cytotoxicity against human HepG2 cells in galactose containing media incubated f...	33944571
Tau-tubulin kinase 1	IC50	=	86.0	nM	7.07	Inhibition of GST-tagged TTBK1 (1 to 421) (unknown origin) using DNA Topoisomera...	33944571
Tau-tubulin kinase 1	IC50	=	1852.0	nM	5.73	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