Compound Detail

CHEMBL1097925

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CC(C)[C@@](O)(C[C@H]1C(=O)/C(=C(\O)[C@H]2[C@@H]3CCCC[C@H]3C=C[C@H]2C)C(=O)N1C)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1097925
Phase	Preclinical
Structure Type	MOL
InChI Key	DIFKWHRMEGFLSD-DBEUHZBBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

419.5

MW (Da)

2.70

ALogP

HBA

HBD

115.1

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 4 meas. best 6.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Proteasome assembly chaperone 3 CHEMBL1075137	IC50	6.7	6.7	200.0	1
Catenin beta-1/Transcription factor 7 CHEMBL3885542	IC50	5.22	5.22	6000.0	1
PAC1-PAC2 complex CHEMBL3885624	IC50	5.22	5.22	6000.0	1
HeLa CHEMBL399	IC50	4.17	4.17	68000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Proteasome assembly chaperone 3	IC50	=	200.0	nM	6.7	Inhibition of PAC3 homodimerization by protein fragment complementation assay	20180542
PAC1-PAC2 complex	IC50	=	6000.0	nM	5.22	Inhibition of PAC1/PAC2 interaction by protein fragment complementation assay	20180542
Catenin beta-1/Transcription factor 7	IC50	=	6000.0	nM	5.22	Inhibition of T cell factor7/beta-catenin interaction by protein fragment comple...	20180542
HeLa	IC50	=	68000.0	nM	4.17	Cytotoxicity against human HeLa cells after 120 hrs by WST8 assay	20180542

PubMed	DOI	Target Context	# Activities
20180542	10.1021/np900788e	HeLa	2
20180542	10.1021/np900788e	Proteasome assembly chaperone 3	1
20180542	10.1021/np900788e	PAC1-PAC2 complex	1
20180542	10.1021/np900788e	Catenin beta-1/Transcription factor 7	1

Data from ChEMBL 36 via Core Engine