Compound Detail

CHEMBL4647017

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C=C1C(=O)O[C@H]2[C@H]1CCC(/C=N/NC(=O)Nc1ccc(C(F)(F)F)cc1)=C\CC[C@@]1(C)O[C@@H]21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4647017
Phase	Preclinical
Structure Type	MOL
InChI Key	ROMCDQXUNLGMJO-AAKZOTGXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

463.5

MW (Da)

4.57

ALogP

HBA

HBD

92.3

PSA (Å²)

0.23

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.84

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
BGC-823 CHEMBL614526	IC50	5.84	5.84	1440.0	1
HepG2 CHEMBL395	IC50	5.76	5.76	1740.0	1
U-87 MG CHEMBL614247	IC50	5.6	5.6	2490.0	1
HCT-116 CHEMBL394	IC50	5.38	5.38	4160.0	1
PC-9 CHEMBL614102	IC50	5.33	5.33	4660.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
BGC-823	IC50	=	1440.0	nM	5.84	Antiproliferation activity against human BGC823 cells assessed as reduction in c...	32546298
HepG2	IC50	=	1740.0	nM	5.76	Antiproliferation activity against human HepG2 cells assessed as reduction in ce...	32546298
U-87 MG	IC50	=	2490.0	nM	5.6	Antiproliferation activity against human U87MG cells assessed as reduction in ce...	32546298
HCT-116	IC50	=	4160.0	nM	5.38	Antiproliferation activity against human HCT116 cells assessed as reduction in c...	32546298
PC-9	IC50	=	4660.0	nM	5.33	Antiproliferation activity against human PC9 cells assessed as reduction in cell...	32546298

PubMed	DOI	Target Context	# Activities
32546298	10.1016/j.bmc.2020.115557	ADMET	4
32546298	10.1016/j.bmc.2020.115557	MC-38	2
32546298	10.1016/j.bmc.2020.115557	U-87 MG	1
32546298	10.1016/j.bmc.2020.115557	HCT-116	1
32546298	10.1016/j.bmc.2020.115557	HepG2	1
32546298	10.1016/j.bmc.2020.115557	BGC-823	1
32546298	10.1016/j.bmc.2020.115557	PC-9	1

Data from ChEMBL 36 via Core Engine