Compound Detail

CHEMBL4100560

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C=C(c1ccc(OC)cc1)c1cc(C)nc2ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4100560
Phase	Preclinical
Structure Type	MOL
InChI Key	LPJFLJRKCGUKFU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

275.4

MW (Da)

4.61

ALogP

HBA

HBD

22.1

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 9.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
K-562R CHEMBL4296447	IC50	9.15	9.15	0.7	1
HCT-116 CHEMBL394	IC50	8.52	8.52	3.0	1
K562 CHEMBL385	IC50	7.77	7.77	17.0	1
A549 CHEMBL392	IC50	7.73	7.73	18.5	1
Unchecked CHEMBL612545	IC50	7.68	6.82	21.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
K-562R	IC50	=	0.7	nM	9.15	Cytotoxicity against human K562R cells assessed as decrease in cell growth after...	28166995
HCT-116	IC50	=	3.0	nM	8.52	Cytotoxicity against human HCT116 cells assessed as decrease in cell growth afte...	28166995
K562	IC50	=	17.0	nM	7.77	Cytotoxicity against human K562 cells assessed as decrease in cell growth after ...	28166995
A549	IC50	=	18.5	nM	7.73	Cytotoxicity against human A549 cells assessed as decrease in cell growth after ...	28166995
Unchecked	IC50	=	21.0	nM	7.68	Cytotoxicity against human U87 cells assessed as decrease in cell growth after 7...	28166995
Unchecked	IC50	=	1100.0	nM	5.96	Inhibition of sheep brain tubulin assembly by DAPI staining-based fluorimetric m...	28166995

PubMed	DOI	Target Context	# Activities
28166995	10.1016/j.ejmech.2016.11.012	Unchecked	2
28166995	10.1016/j.ejmech.2016.11.012	K562	1
28166995	10.1016/j.ejmech.2016.11.012	K-562R	1
28166995	10.1016/j.ejmech.2016.11.012	A549	1
28166995	10.1016/j.ejmech.2016.11.012	HCT-116	1

Data from ChEMBL 36 via Core Engine