Compound Detail

CHEMBL221644

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CC1(C)CCC2=C(O1)c1ccccc1/C(=N/O)C2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL221644
Phase	Preclinical
Structure Type	MOL
InChI Key	ZYGJOALPFNIQHK-VBKFSLOCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

257.3

MW (Da)

2.75

ALogP

HBA

HBD

58.9

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.58

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	IC50	5.58	5.58	2625.0	1
NCI-H1975 CHEMBL614348	IC50	5.58	5.58	2625.0	1
HL-60 CHEMBL383	IC50	5.5	5.46	3200.0	2
SF-295 CHEMBL614908	IC50	5.46	5.46	3470.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	IC50	=	2625.0	nM	5.58	Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability...	33158575
NCI-H1975	IC50	=	2625.0	nM	5.58	Cytotoxicity against human NCI-H1975 cells assessed as reduction in cell viabili...	33158575
HL-60	IC50	=	3200.0	nM	5.5	Cytotoxicity against human promyelocytic leukemia HL60 cell line by MTT assay	17249647
SF-295	IC50	=	3470.0	nM	5.46	Cytotoxicity against human SF-295 cells assessed as reduction in cell viability ...	33158575
HL-60	IC50	=	3840.0	nM	5.42	Cytotoxicity against human HL-60 cells assessed as reduction in cell viability i...	33158575

PubMed	DOI	Target Context	# Activities
17249647	10.1021/jm060849b	HL-60	1
17249647	10.1021/jm060849b	No relevant target	1
33158575	10.1016/j.ejmech.2020.112962	HCT-116	1
33158575	10.1016/j.ejmech.2020.112962	HL-60	1
33158575	10.1016/j.ejmech.2020.112962	SF-295	1
33158575	10.1016/j.ejmech.2020.112962	NCI-H1975	1

Data from ChEMBL 36 via Core Engine