Compound Detail

CHEMBL4175385

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COc1ccc([C@@H]2C/C(=N/OCc3cn(-c4ccc(C(N)=O)cc4)nn3)c3cc(CC=C(C)C)c(OC)cc3O2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4175385
Phase	Preclinical
Structure Type	MOL
InChI Key	OSLPVBVJMXAEDX-SLUFERFRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

567.6

MW (Da)

5.34

ALogP

HBA

HBD

123.1

PSA (Å²)

0.20

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	IC50	5.15	5.15	7130.0	1
A549 CHEMBL392	IC50	5.11	5.11	7720.0	1
MCF7 CHEMBL387	IC50	4.93	4.93	11670.0	1
PC-3 CHEMBL390	IC50	4.79	4.79	16080.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	IC50	=	7130.0	nM	5.15	Cytotoxicity against human HCT116 cells assessed as growth inhibition after 48 h...	29335212
A549	IC50	=	7720.0	nM	5.11	Cytotoxicity against human A549 cells assessed as growth inhibition after 48 hrs...	29335212
MCF7	IC50	=	11670.0	nM	4.93	Cytotoxicity against human MCF7 cells assessed as growth inhibition after 48 hrs...	29335212
PC-3	IC50	=	16080.0	nM	4.79	Cytotoxicity against human PC3 cells assessed as growth inhibition after 48 hrs ...	29335212

PubMed	DOI	Target Context	# Activities
29335212	10.1016/j.ejmech.2018.01.006	HCT-116	7
29335212	10.1016/j.ejmech.2018.01.006	A549	2
29335212	10.1016/j.ejmech.2018.01.006	MCF7	2
29335212	10.1016/j.ejmech.2018.01.006	PC-3	2

Data from ChEMBL 36 via Core Engine