Compound Detail

CHEMBL225604

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COC(=O)CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@H]([C@]5(C)CCC(=O)O5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL225604
Phase	Preclinical
Structure Type	MOL
InChI Key	ANHOWKNWMOVOFJ-PFVOOUMGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

516.7

MW (Da)

6.24

ALogP

HBA

HBD

78.9

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 6 meas. best 5.48

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ADMET CHEMBL612558	IC50	5.48	4.7075	3300.0	4
K562 CHEMBL385	IC50	4.33	4.33	47200.0	1
KB CHEMBL398	IC50	4.24	4.24	58000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ADMET	IC50	=	3300.0	nM	5.48	Cytotoxicity against human colchicine-resistant KBC2 cells in presence of 2.5 uM...	17346076
ADMET	IC50	=	26500.0	nM	4.58	Cytotoxicity against human doxorubicin-resistant K562/Adr cells in presence of 1...	17346076
ADMET	IC50	=	30400.0	nM	4.52	Cytotoxicity against human colchicine-resistant KBC2 cells after 48 hrs by MTT a...	17346076
K562	IC50	=	47200.0	nM	4.33	Cytotoxicity against human K562 cells after 48 hrs by MTT assay	17346076
ADMET	IC50	=	56100.0	nM	4.25	Cytotoxicity against human doxorubicin-resistant K562/Adr cells after 48 hrs by ...	17346076
KB	IC50	=	58000.0	nM	4.24	Cytotoxicity against human KB cells after 48 hrs by MTT assay	17346076

PubMed	DOI	Target Context	# Activities
17346076	10.1021/np060631s	ADMET	4
17346076	10.1021/np060631s	MCF7	1
17346076	10.1021/np060631s	COLO 205	1
17346076	10.1021/np060631s	KB	1
17346076	10.1021/np060631s	K562	1

Data from ChEMBL 36 via Core Engine