Compound Detail

CHEMBL361580

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Cc1coc2c3c(ccc2c1=O)OC(C)(C)[C@H](OC(=O)C12CCC(C)(C(=O)O1)C2(C)C)[C@@H]3OC(=O)C12CCC(C)(C(=O)O1)C2(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL361580
Phase	Preclinical
Structure Type	MOL
InChI Key	BSQDSEXOQKWODR-QFSSIGTRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

636.7

MW (Da)

5.01

ALogP

HBA

HBD

144.6

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 9.0

IC50 2 meas. best 5.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus 3 CHEMBL612359	EC50	9.0	9.0	1.0	1
Unchecked CHEMBL612545	EC50	5.89	5.89	1280.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.5	5.5	3140.0	1
Human immunodeficiency virus 3 CHEMBL612359	IC50	4.83	4.83	14700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus 3	EC50	=	0.99	nM	9.0	Effective concentration against HIV IIIB replication in H9 lymphocytes	15267246
Unchecked	EC50	=	1280.0	nM	5.89	Effective concentration against HIV-I RTMDR1 in MT-4 cells	15267246
NON-PROTEIN TARGET	IC50	=	3140.0	nM	5.5	Inhibitory concentration against HIV-I RTMDR1 in MT-4 cells	15267246
Human immunodeficiency virus 3	IC50	=	14700.0	nM	4.83	Inhibitory concentration against HIV IIIB replication in H9 lymphocytes	15267246

PubMed	DOI	Target Context	# Activities
15267246	10.1021/jm0400505	ADMET	2
15267246	10.1021/jm0400505	Human immunodeficiency virus 3	2
15267246	10.1021/jm0400505	NON-PROTEIN TARGET	1
15267246	10.1021/jm0400505	Unchecked	1

Data from ChEMBL 36 via Core Engine