Compound Detail

CHEMBL2153505

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C[C@@]12CCCc3coc(c31)C(=O)c1cc3c(cc12)C(=O)CCC3=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2153505
Phase	Preclinical
Structure Type	MOL
InChI Key	WZAJCHCYRGUDNA-FQEVSTJZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

320.3

MW (Da)

3.63

ALogP

HBA

HBD

64.3

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 4 meas. best 5.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha CHEMBL2221345	IC50	5.38	5.175	4200.0	2
T47D CHEMBL614361	IC50	4.8	4.8	15900.0	1
MDA-MB-231 CHEMBL400	IC50	4.55	4.55	28100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha	IC50	=	4200.0	nM	5.38	Inhibition of 1,10-phenanthroline-induced HIF1 activation in human T47D cells af...	22938093
Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha	IC50	=	10600.0	nM	4.97	Inhibition of hypoxia-induced HIF1 activation in human T47D cells after 16 hrs b...	22938093
T47D	IC50	=	15900.0	nM	4.8	Cytotoxicity against human T47D cells after 48 hrs by SRB assay	22938093
MDA-MB-231	IC50	=	28100.0	nM	4.55	Cytotoxicity against human MDA-MB-231 cells after 48 hrs by SRB assay	22938093

PubMed	DOI	Target Context	# Activities
22938093	10.1021/np3002892	Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha	4
22938093	10.1021/np3002892	Hep 3B2	2
22938093	10.1021/np3002892	T47D	1
22938093	10.1021/np3002892	MDA-MB-231	1

Data from ChEMBL 36 via Core Engine