Compound Detail

CHEMBL4847197

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C[C@H]1[C@@H](O[C@H]2C[C@@H]3[C@H](CC[C@]4(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]34)[C@@]3(C)CC[C@@H](O[C@H]4O[C@@H]5O[C@]6(C)CC[C@H]7[C@H](C)CC[C@@H]([C@H]4C)[C@@]57OO6)C[C@@H]23)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4847197
Phase	Preclinical
Structure Type	MOL
InChI Key	KUNCPZMULGOKDD-WSLWJQSHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

925.2

MW (Da)

10.94

ALogP

HBA

HBD

129.6

PSA (Å²)

0.18

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C54H84O12
MW	925.25
Aromatic Rings	0
Heavy Atoms	66
NP-Likeness	2.00

Activity Summary

IC50 2 meas. best 5.51

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PC-3 CHEMBL390	IC50	5.51	5.51	3090.0	1
HeLa CHEMBL399	IC50	5.14	5.14	7170.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PC-3	IC50	=	3090.0	nM	5.51	Anticancer activity against human PC-3 cells assessed as inhibition of cell prol...	34399390
HeLa	IC50	=	7170.0	nM	5.14	Anticancer activity against human HeLa cells assessed as inhibition of cell prol...	34399390

Literature References

PubMed	DOI	Target Context	# Activities
34399390	10.1016/j.ejmech.2021.113754	HeLa	1
34399390	10.1016/j.ejmech.2021.113754	PC-3	1
34399390	10.1016/j.ejmech.2021.113754	Jurkat	1
34399390	10.1016/j.ejmech.2021.113754	786-0	1
34399390	10.1016/j.ejmech.2021.113754	MCF7	1

Data from ChEMBL 36 via Core Engine