Compound Detail

CHEMBL2011656

PHAEOSPHAERIN C

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COC1=C2c3c4c5c(c(O)cc(OC)c5c5c(OC)cc(O)c(c35)C1=O)C(=O)[C@@H](OC)[C@]4(CC(C)O)[C@@H]2C(C)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2011656
Name	PHAEOSPHAERIN C
Phase	Preclinical
Structure Type	MOL
InChI Key	BRUZRJKHXRRPCZ-HTKIONCRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

548.5

MW (Da)

3.41

ALogP

HBA

HBD

148.8

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 5 meas. best 5.21

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PC-3 CHEMBL390	IC50	5.21	5.21	6110.0	1
K562 CHEMBL385	IC50	5.15	4.93	7080.0	2
LNCaP CHEMBL612518	IC50	4.84	4.84	14350.0	1
DU-145 CHEMBL613508	IC50	4.82	4.82	15210.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PC-3	IC50	=	6110.0	nM	5.21	Cytotoxicity against human PC3 cells after 24 hrs by MTT assay	22276650
K562	IC50	=	7080.0	nM	5.15	Cytotoxicity against human K562 cells treated for 4 hrs followed irradiated with...	22276650
LNCaP	IC50	=	14350.0	nM	4.84	Cytotoxicity against human LNCAP cells after 24 hrs by MTT assay	22276650
DU-145	IC50	=	15210.0	nM	4.82	Cytotoxicity against human DU145 cells after 24 hrs by MTT assay	22276650
K562	IC50	=	19490.0	nM	4.71	Cytotoxicity against human K562 cells after 24 hrs by MTT assay	22276650

PubMed	DOI	Target Context	# Activities
22276650	10.1021/np200614h	K562	3
22276650	10.1021/np200614h	PC-3	1
22276650	10.1021/np200614h	DU-145	1
22276650	10.1021/np200614h	LNCaP	1
22276650	10.1021/np200614h	ADMET	1

Data from ChEMBL 36 via Core Engine