Compound Detail

CHEMBL4875542

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CO[C@H]1C(=O)[C@]2(C)[C@@H](OC)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)C(C)=C1C2(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4875542
Phase	Preclinical
Structure Type	MOL
InChI Key	KLBPUKJGSFEVKD-LYEXFJIESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

813.9

MW (Da)

4.16

ALogP

HBA

HBD

202.4

PSA (Å²)

0.17

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C43H59NO14
MW	813.94
Aromatic Rings	1
Heavy Atoms	58
NP-Likeness	2.06

Activity Summary

IC50 4 meas. best 8.3

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	8.3	8.3	5.0	1
KB CHEMBL398	IC50	7.7	7.7	20.0	1
A549/TR CHEMBL4483226	IC50	7.6	7.6	25.0	1
Unchecked CHEMBL612545	IC50	6.5	6.5	320.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	5.0	nM	8.3	Cytotoxicity against human A549 cells assessed as inhibition of cell growth meas...	34058663
KB	IC50	=	20.0	nM	7.7	Cytotoxicity against human KB cells assessed as inhibition of cell growth measur...	34058663
A549/TR	IC50	=	25.0	nM	7.6	Cytotoxicity against human A549/Taxol cells assessed as inhibition of cell growt...	34058663
Unchecked	IC50	=	320.0	nM	6.5	Cytotoxicity against human KB/VCR cells assessed as inhibition of cell growth me...	34058663

Literature References

PubMed	DOI	Target Context	# Activities
34058663	10.1016/j.bmc.2021.116224	Unchecked	3
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