Compound Detail

CHEMBL3414611

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C=C1[C@H](OC(C)=O)[C@H]2[C@@H](OC(C)=O)[C@](C)(OC(C)=O)C[C@]2(OC(C)=O)C(=O)[C@H](C)/C=C/C(C)(C)C(=O)[C@H](OC(=O)/C(C)=C/C)[C@H]1OC(C)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3414611
Phase	Preclinical
Structure Type	MOL
InChI Key	UKVKACNHLXTJKA-BXADOLSOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

690.7

MW (Da)

3.23

ALogP

HBA

HBD

191.9

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 2 meas. best 5.7

EC50 1 meas. best 4.76

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus 2 CHEMBL380	IC50	5.7	5.7	2000.0	1
NON-PROTEIN TARGET CHEMBL3879801	EC50	4.76	4.76	17400.0	1
Human immunodeficiency virus 1 CHEMBL378	IC50	4.67	4.67	21500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus 2	IC50	=	2000.0	nM	5.7	Antiviral activity against Human immunodeficiency virus type 2 ROD infected in h...	24926807
NON-PROTEIN TARGET	EC50	=	17400.0	nM	4.76	Antiviral activity against Chikungunya virus 899 infected in African green monke...	24926807
Human immunodeficiency virus 1	IC50	=	21500.0	nM	4.67	Antiviral activity against Human immunodeficiency virus 1 3b infected in human M...	24926807

PubMed	DOI	Target Context	# Activities
24926807	10.1021/np500271u	Unchecked	3
24926807	10.1021/np500271u	Vero	1
24926807	10.1021/np500271u	NON-PROTEIN TARGET	1
24926807	10.1021/np500271u	Sindbis virus	1
24926807	10.1021/np500271u	Semliki Forest virus	1
24926807	10.1021/np500271u	MT4	1
24926807	10.1021/np500271u	Human immunodeficiency virus 1	1
24926807	10.1021/np500271u	Human immunodeficiency virus 2	1

Data from ChEMBL 36 via Core Engine