Compound Detail

CHEMBL3601864

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C[C@H]1[C@H](OC(=O)CCC(=O)O[C@@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3601864
Phase	Preclinical
Structure Type	MOL
InChI Key	OTIARJABKBSMJX-BPBIIXOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

650.8

MW (Da)

5.27

ALogP

HBA

HBD

126.4

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.59

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	8.59	8.59	2.6	1
Human betaherpesvirus 5 CHEMBL371	IC50	5.98	5.98	1040.0	1
CCRF-CEM CHEMBL382	IC50	5.56	5.56	2750.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.55	5.55	2790.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	2.6	nM	8.59	Antimalarial activity against Plasmodium falciparum 3D7 infected in human erythr...	26260339
Human betaherpesvirus 5	IC50	=	1040.0	nM	5.98	Antiviral activity against Human cytomegalovirus AD169 expressing GFP infected i...	26260339
CCRF-CEM	IC50	=	2750.0	nM	5.56	Cytotoxicity against human CCRF-CEM cells assessed as cell viability after 72 hr...	26260339
NON-PROTEIN TARGET	IC50	=	2790.0	nM	5.55	Cytotoxicity against human CEM/ADR5000 cells assessed as cell viability after 72...	26260339

PubMed	DOI	Target Context	# Activities
26260339	10.1016/j.bmc.2015.07.048	CCRF-CEM	2
26260339	10.1016/j.bmc.2015.07.048	NON-PROTEIN TARGET	1
26260339	10.1016/j.bmc.2015.07.048	Plasmodium falciparum	1
26260339	10.1016/j.bmc.2015.07.048	Human betaherpesvirus 5	1

Data from ChEMBL 36 via Core Engine