Compound Detail

CHEMBL4164455

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CO[C@@H](C(=O)N[C@@H]1CC[C@@H](O)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4164455
Phase	Preclinical
Structure Type	MOL
InChI Key	FVBBTOIQETYGOA-GUTKPDTESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

388.5

MW (Da)

-1.56

ALogP

HBA

HBD

148.3

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 6 meas. best 5.29

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
KB CHEMBL398	IC50	5.29	5.29	5100.0	1
HL-60 CHEMBL383	IC50	4.92	4.92	12100.0	1
HeLa CHEMBL399	IC50	4.81	4.81	15400.0	1
Lu1 CHEMBL613290	IC50	4.76	4.76	17200.0	1
HepG2 CHEMBL395	IC50	4.67	4.67	21300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
KB	IC50	=	5100.0	nM	5.29	Cytotoxicity in human KB cells assessed as reduction in cell growth incubated fo...	30108762
HL-60	IC50	=	12100.0	nM	4.92	Cytotoxicity in human HL60 cells assessed as reduction in cell growth incubated ...	30108762
HeLa	IC50	=	15400.0	nM	4.81	Cytotoxicity in human HeLa cells assessed as reduction in cell growth incubated ...	30108762
Lu1	IC50	=	17200.0	nM	4.76	Cytotoxicity in human Lu1 cells assessed as reduction in cell growth incubated f...	30108762
HepG2	IC50	=	21300.0	nM	4.67	Cytotoxicity in human HepG2 cells assessed as reduction in cell growth incubated...	30108762

PubMed	DOI	Target Context	# Activities
30108762	10.1039/C6MD00587J	KB	1
30108762	10.1039/C6MD00587J	Lu1	1
30108762	10.1039/C6MD00587J	HepG2	1
30108762	10.1039/C6MD00587J	MCF7	1
30108762	10.1039/C6MD00587J	HL-60	1
30108762	10.1039/C6MD00587J	HeLa	1

Data from ChEMBL 36 via Core Engine