Compound Detail

CHEMBL4850010

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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)c2cccc(N=[N+]=[N-])c2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4850010
Phase	Preclinical
Structure Type	MOL
InChI Key	WNLSLDRIWSRURA-OAGWZNDDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

877.0

MW (Da)

5.51

ALogP

HBA

HBD

251.2

PSA (Å²)

0.06

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C45H56N4O14
MW	876.96
Aromatic Rings	2
Heavy Atoms	63
NP-Likeness	1.65

Activity Summary

IC50 4 meas. best 7.92

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	7.92	7.92	12.0	1
KB CHEMBL398	IC50	7.89	7.89	13.0	1
A549/TR CHEMBL4483226	IC50	7.5	7.5	32.0	1
Unchecked CHEMBL612545	IC50	6.5	6.5	315.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	12.0	nM	7.92	Cytotoxicity against human A549 cells assessed as inhibition of cell growth meas...	34058663
KB	IC50	=	13.0	nM	7.89	Cytotoxicity against human KB cells assessed as inhibition of cell growth measur...	34058663
A549/TR	IC50	=	32.0	nM	7.5	Cytotoxicity against human A549/Taxol cells assessed as inhibition of cell growt...	34058663
Unchecked	IC50	=	315.0	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