Compound Detail

CHEMBL4483778

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C=C1C(=O)O[C@H]2[C@H]1CC/C(C(=O)OCCOCCOCCOCCOCCOCCOC(=O)/C1=C/CC[C@@]3(C)O[C@H]3[C@H]3OC(=O)C(=C)[C@@H]3CC1)=C\CC[C@@]1(C)O[C@@H]21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4483778
Phase	Preclinical
Structure Type	MOL
InChI Key	HIHLTQCSRFBDDQ-QDJGCMBGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

802.9

MW (Da)

3.67

ALogP

HBA

HBD

176.4

PSA (Å²)

0.06

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 4.98

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
U-118-MG CHEMBL1075602	IC50	4.98	4.98	10580.0	1
U-87 MG CHEMBL614247	IC50	4.82	4.82	15070.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
U-118-MG	IC50	=	10580.0	nM	4.98	Antiproliferative activity against human U118MG cells assessed as reduction in c...	31977207
U-87 MG	IC50	=	15070.0	nM	4.82	Antiproliferative activity against human U87 cells assessed as reduction in cell...	31977207

PubMed	DOI	Target Context	# Activities
31977207	10.1021/acs.jmedchem.9b01328	U-87 MG	1
31977207	10.1021/acs.jmedchem.9b01328	U-118-MG	1
31977207	10.1021/acs.jmedchem.9b01328	SF-126	1
31977207	10.1021/acs.jmedchem.9b01328	Unchecked	1
31977207	10.1021/acs.jmedchem.9b01328	U-251	1
31977207	10.1021/acs.jmedchem.9b01328	C6	1
31977207	10.1021/acs.jmedchem.9b01328	NIH3T3	1
31977207	10.1021/acs.jmedchem.9b01328	Pyruvate kinase PKM	1

Data from ChEMBL 36 via Core Engine