Compound Detail

CHEMBL5090197

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O=C(Nc1ccc2c(c1)OCO2)c1ccccc1Nc1cccc(C(F)(F)F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5090197
Phase	Preclinical
Structure Type	MOL
InChI Key	JATYNCWXASKYNI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

400.4

MW (Da)

5.43

ALogP

HBA

HBD

59.6

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 4.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
U-251 CHEMBL615022	IC50	4.89	4.89	12870.0	1
C6 CHEMBL614657	IC50	4.81	4.81	15620.0	1
U-87 MG CHEMBL614247	IC50	4.58	4.58	26010.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
U-251	IC50	=	12870.0	nM	4.89	Antiproliferative activity against human U-251 cells assessed as inhibition of c...	34537445
C6	IC50	=	15620.0	nM	4.81	Antiproliferative activity against rat C6 cells assessed as inhibition of cell g...	34537445
U-87 MG	IC50	=	26010.0	nM	4.58	Antiproliferative activity against human U-87 MG cells assessed as inhibition of...	34537445

PubMed	DOI	Target Context	# Activities
34537445	10.1016/j.ejmech.2021.113817	U-87 MG	1
34537445	10.1016/j.ejmech.2021.113817	U-251	1
34537445	10.1016/j.ejmech.2021.113817	C6	1
34537445	10.1016/j.ejmech.2021.113817	Prostaglandin G/H synthase 2	1
34537445	10.1016/j.ejmech.2021.113817	DNA topoisomerase 1	1

Data from ChEMBL 36 via Core Engine