Compound Detail

CHEMBL3360308

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COc1cccc(-c2ccc(F)cc2[C@H]2Cc3nc(N)nc(C)c3C(=O)N2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3360308
Phase	Preclinical
Structure Type	MOL
InChI Key	XLMJRDQLZYJXGV-OAHLLOKOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

379.4

MW (Da)

2.60

ALogP

HBA

HBD

103.0

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.43

EC50 1 meas. best 6.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Heat shock protein HSP 90-alpha CHEMBL3880	IC50	7.43	7.43	37.0	1
Heat shock protein HSP90 CHEMBL2095165	IC50	6.44	6.405	360.0	2
NON-PROTEIN TARGET CHEMBL3879801	EC50	6.4	6.4	400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Heat shock protein HSP 90-alpha	IC50	=	37.0	nM	7.43	Inhibition of N-terminal His-tagged HSP90-alpha (unknown origin) after 2 hrs by ...	25368984
Heat shock protein HSP90	IC50	=	360.0	nM	6.44	Inhibition of HSP90 (unknown origin) assessed as down regulation of Hsp70 after ...	25368984
NON-PROTEIN TARGET	EC50	=	400.0	nM	6.4	Cytotoxicity against human GTL16 cells after 72 hrs by CellTitre-Glo assay	25368984
Heat shock protein HSP90	IC50	=	430.0	nM	6.37	Inhibition of HSP90 (unknown origin) assessed as down regulation of c-Met after ...	25368984

PubMed	DOI	Target Context	# Activities
25368984	10.1021/jm501107q	Heat shock protein HSP90	2
25368984	10.1021/jm501107q	NON-PROTEIN TARGET	1
25368984	10.1021/jm501107q	Heat shock protein HSP 90-alpha	1

Data from ChEMBL 36 via Core Engine