Compound Detail

CHEMBL4590861

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CCCCCCCCC(c1cc(OC)c2c(c1OC)/C(=N/O)C=C/C2=N\O)S(=O)(=O)CCC(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4590861
Phase	Preclinical
Structure Type	MOL
InChI Key	KAFRRYFNNMNYJE-KUKFKUQFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

508.7

MW (Da)

5.88

ALogP

HBA

HBD

117.8

PSA (Å²)

0.18

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
K562 CHEMBL385	IC50	5.89	5.89	1290.0	1
HCT-15 CHEMBL612263	IC50	5.41	5.41	3890.0	1
MGC-803 CHEMBL3706566	IC50	5.11	5.11	7820.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
K562	IC50	=	1290.0	nM	5.89	Cytotoxicity against human K562 cells after 72 hrs by MTT assay	30677614
HCT-15	IC50	=	3890.0	nM	5.41	Cytotoxicity against human HCT15 cells after 72 hrs by MTT assay	30677614
MGC-803	IC50	=	7820.0	nM	5.11	Cytotoxicity against human MGC803 cells after 72 hrs by MTT assay	30677614

PubMed	DOI	Target Context	# Activities
30677614	10.1016/j.ejmech.2019.01.005	Unchecked	2
30677614	10.1016/j.ejmech.2019.01.005	HCT-15	1
30677614	10.1016/j.ejmech.2019.01.005	MGC-803	1
30677614	10.1016/j.ejmech.2019.01.005	K562	1

Data from ChEMBL 36 via Core Engine