Compound Detail

CHEMBL4165136

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CO[C@@H](C(=O)N[C@H]1CCCCNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4165136
Phase	Preclinical
Structure Type	MOL
InChI Key	KVCNVLOEXZXXRD-ZFYKAPKOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

372.5

MW (Da)

-0.53

ALogP

HBA

HBD

128.1

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 5.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	5.89	5.89	1300.0	1
Lu1 CHEMBL613290	IC50	5.37	5.37	4300.0	1
HepG2 CHEMBL395	IC50	4.68	4.68	21100.0	1
KB CHEMBL398	IC50	4.68	4.68	21000.0	1
HeLa CHEMBL399	IC50	4.22	4.22	60700.0	1
HL-60 CHEMBL383	IC50	4.08	4.08	83300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	1300.0	nM	5.89	Cytotoxicity in human MCF7 cells assessed as reduction in cell growth incubated ...	30108762
Lu1	IC50	=	4300.0	nM	5.37	Cytotoxicity in human Lu1 cells assessed as reduction in cell growth incubated f...	30108762
KB	IC50	=	21000.0	nM	4.68	Cytotoxicity in human KB cells assessed as reduction in cell growth incubated fo...	30108762
HepG2	IC50	=	21100.0	nM	4.68	Cytotoxicity in human HepG2 cells assessed as reduction in cell growth incubated...	30108762
HeLa	IC50	=	60700.0	nM	4.22	Cytotoxicity in human HeLa cells assessed as reduction in cell growth incubated ...	30108762
HL-60	IC50	=	83300.0	nM	4.08	Cytotoxicity in human HL60 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