Compound Detail

CHEMBL1098258

GUKULENIN A

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CC(=O)O[C@@H](C=O)[C@]1(C)CC[C@H](C(C)C)[C@@H]1c1cc([C@]2(O)Cc3cc(O)c(=O)c(C)c4c3[C@@H](O2)[C@H](O)[C@]2(C)CC[C@H](C(C)C)[C@H]42)cc(O)c(=O)c1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1098258
Name	GUKULENIN A
Phase	Preclinical
Structure Type	MOL
InChI Key	WLDVYQCSQQXPRE-WSUXPNIVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

718.9

MW (Da)

5.71

ALogP

HBA

HBD

167.7

PSA (Å²)

0.21

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 4 meas. best 7.24

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
FaDu CHEMBL612250	IC50	7.24	7.24	57.0	1
HCT-116 CHEMBL394	IC50	7.21	7.21	62.0	1
SN12C CHEMBL614054	IC50	7.04	7.04	92.0	1
MKN-45 CHEMBL614354	IC50	6.89	6.89	130.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
FaDu	IC50	=	57.0	nM	7.24	Cytotoxicity against human FADU cells after 24 hrs by MTT assay	20232859
HCT-116	IC50	=	62.0	nM	7.21	Cytotoxicity against human HCT116 cells after 24 hrs by MTT assay	20232859
SN12C	IC50	=	92.0	nM	7.04	Cytotoxicity against human SN12C cells after 24 hrs by MTT assay	20232859
MKN-45	IC50	=	130.0	nM	6.89	Cytotoxicity against human MKN45 cells after 24 hrs by MTT assay	20232859

PubMed	DOI	Target Context	# Activities
24025124	10.1021/np400389c	Unchecked	2
20232859	10.1021/np900606h	FaDu	1
20232859	10.1021/np900606h	HCT-116	1
20232859	10.1021/np900606h	SN12C	1
20232859	10.1021/np900606h	MKN-45	1
24025124	10.1021/np400389c	Sodium/potassium-transporting ATPase	1
24025124	10.1021/np400389c	A549	1
24025124	10.1021/np400389c	K562	1

Data from ChEMBL 36 via Core Engine