Compound Detail

CHEMBL173055

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CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCCCCCCCOc3ccc4c(=O)cc(N5CCOCC5)oc4c3C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL173055
Phase	Preclinical
Structure Type	MOL
InChI Key	RLASFQOSINVYEP-BLCDGAFUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

917.1

MW (Da)

6.02

ALogP

HBA

HBD

218.2

PSA (Å²)

0.09

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 5.76

EC50 1 meas. best 4.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
DNA-dependent protein kinase catalytic subunit CHEMBL3142	IC50	5.76	5.76	1750.0	1
Heat shock protein HSP 90-alpha CHEMBL3880	EC50	4.55	4.55	28000.0	1
Unchecked CHEMBL612545	IC50	4.55	4.55	28000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
DNA-dependent protein kinase catalytic subunit	IC50	=	1750.0	nM	5.76	Inhibition of DNA dependent protein kinase activity without hsp90 alpha protein	11294389
Heat shock protein HSP 90-alpha	EC50	=	28000.0	nM	4.55	Competitive binding towards Heat shock protein HSP 90-alpha	11294389
Unchecked	IC50	=	28000.0	nM	4.55	Inhibition of Phoshoinositol 3 kinase from MCF-7 breast cancer cells	11294389

PubMed	DOI	Target Context	# Activities
11294389	10.1016/s0960-894x(01)00099-3	Unchecked	1
11294389	10.1016/s0960-894x(01)00099-3	DNA-dependent protein kinase catalytic subunit	1
11294389	10.1016/s0960-894x(01)00099-3	Heat shock protein HSP 90-alpha	1

Data from ChEMBL 36 via Core Engine