Compound Detail

CHEMBL3085422

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CCCCCC[C@H](O)CCC[C@H](OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCCCCCCC3C[C@H](C)OC3=O)O2)O1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3085422
Phase	Preclinical
Structure Type	MOL
InChI Key	KAXRQQFAMAQUFK-LRMHIYRVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

787.1

MW (Da)

5.76

ALogP

HBA

HBD

184.6

PSA (Å²)

0.04

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 4 meas. best 8.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ADMET CHEMBL612558	EC50	8.05	8.05	9.0	1
L1210 CHEMBL386	EC50	8.0	7.55	10.0	2
Vero CHEMBL391	EC50	6.22	6.22	600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ADMET	EC50	=	9.0	nM	8.05	Cytotoxic activity against human epidermoid carcinoma cells (KB)	10780917
L1210	EC50	=	10.0	nM	8.0	Cytotoxic activity against mouse lymphocytic leukemia cells (L1210)	10780917
L1210	EC50	=	80.0	nM	7.1	Cytotoxic activity against mouse lymphocytic leukemia cells (L1210)	10780917
Vero	EC50	=	600.0	nM	6.22	Cytotoxic activity against african green monkey (Cercopithecus aethiops) kidney ...	10780917

PubMed	DOI	Target Context	# Activities
10780917	10.1021/jm990568m	L1210	3
10780917	10.1021/jm990568m	ADMET	1
10780917	10.1021/jm990568m	Vero	1

Data from ChEMBL 36 via Core Engine