Compound Detail

CHEMBL2018716

DEOXAPHOMIN B

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CC1=C(C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23C(=O)/C=C/[C@H](O)CCC[C@@H](C)C/C=C/[C@H]3[C@@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2018716
Name	DEOXAPHOMIN B
Phase	Preclinical
Structure Type	MOL
InChI Key	KQFLVQIYZGNZGX-ZQLHMVIYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

463.6

MW (Da)

3.91

ALogP

HBA

HBD

86.6

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 4 meas. best 4.91

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SK-MEL-2 CHEMBL614917	IC50	4.91	4.91	12370.0	1
SK-OV-3 CHEMBL614925	IC50	4.86	4.86	13900.0	1
A549 CHEMBL392	IC50	4.63	4.63	23230.0	1
HCT-15 CHEMBL612263	IC50	4.53	4.53	29320.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SK-MEL-2	IC50	=	12370.0	nM	4.91	Cytotoxicity against human SK-MEL-2 cells after 48 hrs by SRB assay	22483395
SK-OV-3	IC50	=	13900.0	nM	4.86	Cytotoxicity against human SKOV3 cells after 48 hrs by SRB assay	22483395
A549	IC50	=	23230.0	nM	4.63	Cytotoxicity against human A549 cells after 48 hrs by SRB assay	22483395
HCT-15	IC50	=	29320.0	nM	4.53	Cytotoxicity against human HCT15 cells after 48 hrs by SRB assay	22483395

PubMed	DOI	Target Context	# Activities
22483395	10.1016/j.bmcl.2012.03.058	A549	1
22483395	10.1016/j.bmcl.2012.03.058	SK-OV-3	1
22483395	10.1016/j.bmcl.2012.03.058	SK-MEL-2	1
22483395	10.1016/j.bmcl.2012.03.058	XF498	1
22483395	10.1016/j.bmcl.2012.03.058	HCT-15	1

Data from ChEMBL 36 via Core Engine