Compound Detail

CHEMBL4760181

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CO[C@H]1CC[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)C/C=C/C=C/C(=O)O[C@H]([C@@H](C)[C@@H](O)[C@@H](C)CC[C@@H](OC(=O)C(C)N(C)C)[C@H](C)[C@H](OC(C)=O)[C@H](C)C/C=N/NC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)C/C=C/[C@H](OC)C[C@H](C)C/C=C/1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4760181
Phase	Preclinical
Structure Type	MOL
InChI Key	LIDMGKIYCUJMON-HGUDXNQDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1393.9

MW (Da)

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C72H124N6O18S
MW	1393.88

Activity Summary

IC50 1 meas. best 6.16

Kd 1 meas. best 4.75

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa S3 CHEMBL4296436	IC50	6.16	6.16	700.0	1
Unchecked CHEMBL612545	Kd	4.75	4.75	18000.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
Ka	8.38	10^2/M/s	Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa S3	IC50	=	700.0	nM	6.16	Cytotoxicity against human HeLa S3 cells assessed as reduction in cell viability...	27161875
Unchecked	Kd	=	18000.0	nM	4.75	Binding affinity to streptavidin immobilized actin (unknown origin) assessed as ...	27161875

Literature References

PubMed	DOI	Target Context	# Activities
27161875	10.1016/j.bmc.2016.04.049	Unchecked	3
27161875	10.1016/j.bmc.2016.04.049	HeLa S3	1

Data from ChEMBL 36 via Core Engine