Compound Detail

CHEMBL4867861

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CC[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](OC)[C@@]3(C)C(=O)[C@H](OC)C(=C1C)C2(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4867861
Phase	Preclinical
Structure Type	MOL
InChI Key	RWMHLVAVBWNRSZ-QTVPBCBFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

787.9

MW (Da)

3.61

ALogP

HBA

HBD

202.4

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	C41H57NO14
MW	787.90
Aromatic Rings	1
Heavy Atoms	56
NP-Likeness	1.95

Activity Summary

IC50 4 meas. best 7.82

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	7.82	7.82	15.0	1
KB CHEMBL398	IC50	7.72	7.72	19.0	1
A549/TR CHEMBL4483226	IC50	6.49	6.49	324.0	1
Unchecked CHEMBL612545	IC50	6.04	6.04	911.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	15.0	nM	7.82	Cytotoxicity against human A549 cells assessed as inhibition of cell growth meas...	34058663
KB	IC50	=	19.0	nM	7.72	Cytotoxicity against human KB cells assessed as inhibition of cell growth measur...	34058663
A549/TR	IC50	=	324.0	nM	6.49	Cytotoxicity against human A549/Taxol cells assessed as inhibition of cell growt...	34058663
Unchecked	IC50	=	911.0	nM	6.04	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