Compound Detail

CHEMBL5265884

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C[C@@H]1CC[C@H]2[C@@H](C)C(CCC(=O)NCCCN3CCN(CCCNC(=O)CCC4O[C@H]5O[C@]6(C)CC[C@H]7[C@H](C)CC[C@@H]([C@H]4C)[C@@]57OO6)CC3)O[C@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5265884
Phase	Preclinical
Structure Type	MOL
InChI Key	JVHGAAKZMCRLRS-OAZVRWERSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

845.1

MW (Da)

5.68

ALogP

HBA

HBD

138.5

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C46H76N4O10
MW	845.13
Aromatic Rings	0
Heavy Atoms	60
NP-Likeness	0.88

Activity Summary

IC50 2 meas. best 6.35

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SK-MEL CHEMBL614914	IC50	6.35	6.35	450.0	1
XF498 CHEMBL613533	IC50	6.34	6.34	460.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SK-MEL	IC50	=	450.0	nM	6.35	Antiproliferative activity against human SK-MEL cells assessed as reduction in c...	27010926
XF498	IC50	=	460.0	nM	6.34	Antiproliferative activity against human XF498 cells assessed as reduction in ce...	27010926

Literature References

PubMed	DOI	Target Context	# Activities
27010926	10.1021/acs.jmedchem.5b01380	SK-MEL	1
27010926	10.1021/acs.jmedchem.5b01380	XF498	1

Data from ChEMBL 36 via Core Engine