Compound Detail

CHEMBL4645514

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CN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccccc4C3(C)C)=C2N2CCN(c3ccc(-c4[nH]c5cc(F)cc6c5c4CCNC6=O)cc3)CC2)C(C)(C)c2ccccc21.[I-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4645514
Phase	Preclinical
Structure Type	MOL
InChI Key	QIUUJHYZYUVTNM-UHFFFAOYSA-N
Parent Compound	CHEMBL4650900
Active Moiety	CHEMBL4650900

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

812.1

MW (Da)

10.32

ALogP

HBA

HBD

57.6

PSA (Å²)

0.17

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 7.25

IC50 2 meas. best 7.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
GBM CHEMBL614570	IC50	7.7	7.69	20.0	2
GBM CHEMBL614570	EC50	7.25	7.07	56.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
GBM	IC50	=	20.0	nM	7.7	Synergistic antiproliferative activity against human patient derived GBM cells a...	32527552
GBM	IC50	=	21.0	nM	7.68	Antiproliferative activity against human patient derived GBM cells assessed as r...	32527552
GBM	EC50	=	56.0	nM	7.25	Synergistic cytotoxicity against human patient derived GBM cells assessed as red...	32527552
GBM	EC50	=	128.0	nM	6.89	Cytotoxicity against human patient derived GBM cells assessed as reduction in ce...	32527552

PubMed	DOI	Target Context	# Activities
32527552	10.1016/j.bmcl.2020.127252	GBM	9
32527552	10.1016/j.bmcl.2020.127252	Solute carrier organic anion transporter family member 1A2	2

Data from ChEMBL 36 via Core Engine