Compound Detail

CHEMBL4646929

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C=C1C(=O)O[C@H]2[C@H]1CCC(/C=N/NC(=S)Nc1cccc(C(F)(F)F)c1)=C\CC[C@@]1(C)O[C@@H]21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4646929
Phase	Preclinical
Structure Type	MOL
InChI Key	ZBSWWAZKCCWCKH-WQDDGORTSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

479.5

MW (Da)

4.73

ALogP

HBA

HBD

75.2

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.11

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PC-9 CHEMBL614102	IC50	5.11	5.11	7730.0	1
U-87 MG CHEMBL614247	IC50	5.01	5.01	9750.0	1
HepG2 CHEMBL395	IC50	4.77	4.77	16820.0	1
HCT-116 CHEMBL394	IC50	4.73	4.73	18780.0	1
BGC-823 CHEMBL614526	IC50	4.46	4.46	34360.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PC-9	IC50	=	7730.0	nM	5.11	Antiproliferation activity against human PC9 cells assessed as reduction in cell...	32546298
U-87 MG	IC50	=	9750.0	nM	5.01	Antiproliferation activity against human U87MG cells assessed as reduction in ce...	32546298
HepG2	IC50	=	16820.0	nM	4.77	Antiproliferation activity against human HepG2 cells assessed as reduction in ce...	32546298
HCT-116	IC50	=	18780.0	nM	4.73	Antiproliferation activity against human HCT116 cells assessed as reduction in c...	32546298
BGC-823	IC50	=	34360.0	nM	4.46	Antiproliferation activity against human BGC823 cells assessed as reduction in c...	32546298

PubMed	DOI	Target Context	# Activities
32546298	10.1016/j.bmc.2020.115557	HCT-116	1
32546298	10.1016/j.bmc.2020.115557	U-87 MG	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