Compound Detail

CHEMBL3417317

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CCC(O)NC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3417317
Phase	Preclinical
Structure Type	MOL
InChI Key	SMKSYSDKVWGHQH-XRFBZDAOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

507.7

MW (Da)

6.46

ALogP

HBA

HBD

86.6

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.0	6.605	100.0	2
HepG2 CHEMBL395	IC50	6.55	6.55	280.0	1
Telomerase reverse transcriptase CHEMBL2916	IC50	6.47	6.47	340.0	1
MGC-803 CHEMBL3706566	IC50	5.91	5.91	1220.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	100.0	nM	7.0	Anticancer activity against human SGC7901 cells assessed as cell survival after ...	25812966
HepG2	IC50	=	280.0	nM	6.55	Anticancer activity against human HepG2 cells assessed as cell survival after 48...	25812966
Telomerase reverse transcriptase	IC50	=	340.0	nM	6.47	Inhibition of telomerase in human MGC803 cell extracts after 24 hrs by TRAP-PCR-...	25812966
NON-PROTEIN TARGET	IC50	=	610.0	nM	6.21	Anticancer activity against human SMMC7721 cells assessed as cell survival after...	25812966
MGC-803	IC50	=	1220.0	nM	5.91	Anticancer activity against human MGC803 cells assessed as cell survival after 4...	25812966

PubMed	DOI	Target Context	# Activities
25812966	10.1016/j.ejmech.2015.03.039	MGC-803	2
25812966	10.1016/j.ejmech.2015.03.039	NON-PROTEIN TARGET	2
25812966	10.1016/j.ejmech.2015.03.039	HepG2	2
25812966	10.1016/j.ejmech.2015.03.039	Telomerase reverse transcriptase	1
25812966	10.1016/j.ejmech.2015.03.039	No relevant target	1

Data from ChEMBL 36 via Core Engine