Compound Detail

CHEMBL1288631

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COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc5ccc6cccc7ccc3c5c67)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1288631
Phase	Preclinical
Structure Type	MOL
InChI Key	NTMAKYGMVPHOLS-ZDGZTXTGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

613.7

MW (Da)

7.43

ALogP

HBA

HBD

84.5

PSA (Å²)

0.15

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 10.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PC-3 CHEMBL390	IC50	10.0	10.0	0.1	1
HCT-15 CHEMBL612263	IC50	10.0	10.0	0.1	1
A549 CHEMBL392	IC50	9.05	9.05	0.9	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	8.7	8.7	2.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-15	IC50	=	0.1	nM	10.0	Anticancer activity against human HCT15 cells assessed as cell viability after 4...	21074444
PC-3	IC50	=	0.1	nM	10.0	Anticancer activity against human PC3 cells assessed as cell viability after 48 ...	21074444
A549	IC50	=	0.9	nM	9.05	Anticancer activity against human A549 cells assessed as cell viability after 48...	21074444
NON-PROTEIN TARGET	IC50	=	2.0	nM	8.7	Anticancer activity against human 502713 cells assessed as cell viability after ...	21074444

PubMed	DOI	Target Context	# Activities
21074444	10.1016/j.bmc.2010.10.042	Unchecked	2
21074444	10.1016/j.bmc.2010.10.042	NON-PROTEIN TARGET	1
21074444	10.1016/j.bmc.2010.10.042	HCT-15	1
21074444	10.1016/j.bmc.2010.10.042	A549	1
21074444	10.1016/j.bmc.2010.10.042	PC-3	1

Data from ChEMBL 36 via Core Engine