Compound Detail

CHEMBL4645051

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C=C1C(=O)O[C@H]2[C@H]1CCC(/C=N/NC(=O)Nc1ccccn1)=C\CC[C@@]1(C)O[C@@H]21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4645051
Phase	Preclinical
Structure Type	MOL
InChI Key	APTONZVHMGOTJT-AICKGTJASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

396.4

MW (Da)

2.94

ALogP

HBA

HBD

105.2

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.97

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
BGC-823 CHEMBL614526	IC50	5.97	5.97	1080.0	1
U-87 MG CHEMBL614247	IC50	5.52	5.52	3050.0	1
HepG2 CHEMBL395	IC50	5.49	5.49	3230.0	1
PC-9 CHEMBL614102	IC50	5.38	5.38	4180.0	1
HCT-116 CHEMBL394	IC50	5.09	5.09	8090.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
BGC-823	IC50	=	1080.0	nM	5.97	Antiproliferation activity against human BGC823 cells assessed as reduction in c...	32546298
U-87 MG	IC50	=	3050.0	nM	5.52	Antiproliferation activity against human U87MG cells assessed as reduction in ce...	32546298
HepG2	IC50	=	3230.0	nM	5.49	Antiproliferation activity against human HepG2 cells assessed as reduction in ce...	32546298
PC-9	IC50	=	4180.0	nM	5.38	Antiproliferation activity against human PC9 cells assessed as reduction in cell...	32546298
HCT-116	IC50	=	8090.0	nM	5.09	Antiproliferation activity against human HCT116 cells assessed as reduction in c...	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