Compound Detail

CHEMBL4863640

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CC(=O)O[C@@]12CO[C@@H]1C[C@H](OCS(C)(=O)=O)[C@@]1(C)C(=O)[C@H](OCS(C)(=O)=O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4863640
Phase	Preclinical
Structure Type	MOL
InChI Key	KLQIANCUYITRIV-MIDYMNAOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

992.1

MW (Da)

3.31

ALogP

HBA

HBD

270.7

PSA (Å²)

0.14

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C47H61NO18S2
MW	992.13
Aromatic Rings	2
Heavy Atoms	68
NP-Likeness	1.44

Activity Summary

IC50 2 meas. best 7.28

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	7.28	7.28	53.0	1
A549/TR CHEMBL4483226	IC50	5.71	5.71	1953.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	53.0	nM	7.28	Cytotoxicity against human A549 cells assessed as inhibition of cell growth meas...	34058663
A549/TR	IC50	=	1953.0	nM	5.71	Cytotoxicity against human A549/Taxol cells assessed as inhibition of cell growt...	34058663

Literature References

PubMed	DOI	Target Context	# Activities
34058663	10.1016/j.bmc.2021.116224	Unchecked	2
34058663	10.1016/j.bmc.2021.116224	A549	1
34058663	10.1016/j.bmc.2021.116224	A549/TR	1
34058663	10.1016/j.bmc.2021.116224	KB	1

Data from ChEMBL 36 via Core Engine