Compound Detail

CHEMBL3085428

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CCCCCC[C@@H](CCC[C@H](OC(C)=O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCCCCCCCCCCC3=C[C@H](C)OC3=O)OC(C)=O)O2)O1)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3085428
Phase	Preclinical
Structure Type	MOL
InChI Key	OHQAUEFEGUCXSA-DTTLOMOPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

869.1

MW (Da)

6.82

ALogP

HBA

HBD

196.7

PSA (Å²)

0.03

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C47H80O14
MW	869.14
Aromatic Rings	0
Heavy Atoms	61
NP-Likeness	1.74

Activity Summary

EC50 3 meas. best 7.96

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ADMET CHEMBL612558	EC50	7.96	7.96	11.0	1
L1210 CHEMBL386	EC50	7.77	7.77	17.0	1
Vero CHEMBL391	EC50	6.47	6.47	340.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ADMET	EC50	=	11.0	nM	7.96	Cytotoxic activity against human epidermoid carcinoma cells (KB)	10780917
L1210	EC50	=	17.0	nM	7.77	Cytotoxic activity against mouse lymphocytic leukemia cells (L1210)	10780917
Vero	EC50	=	340.0	nM	6.47	Cytotoxic activity against african green monkey (Cercopithecus aethiops) kidney ...	10780917

Literature References

PubMed	DOI	Target Context	# Activities
10780917	10.1021/jm990568m	ADMET	1
10780917	10.1021/jm990568m	Vero	1
10780917	10.1021/jm990568m	L1210	1

Data from ChEMBL 36 via Core Engine