Compound Detail

CHEMBL362142

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Cc1oc2c3c(ccc2c(=O)c1C)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	CHEMBL362142
Phase	Preclinical
Structure Type	MOL
InChI Key	ROHKADCZWVLLAL-YVGZAEJESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

650.7

MW (Da)

5.32

ALogP

HBA

HBD

144.6

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 8.15

IC50 2 meas. best 5.33

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus 3 CHEMBL612359	EC50	8.15	8.15	7.0	1
Unchecked CHEMBL612545	EC50	6.51	6.51	310.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.33	5.33	4720.0	1
Human immunodeficiency virus 3 CHEMBL612359	IC50	4.95	4.95	11300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus 3	EC50	=	7.0	nM	8.15	Effective concentration against HIV IIIB replication in H9 lymphocytes	15267246
Unchecked	EC50	=	310.0	nM	6.51	Effective concentration against HIV-I RTMDR1 in MT-4 cells	15267246
NON-PROTEIN TARGET	IC50	=	4720.0	nM	5.33	Inhibitory concentration against HIV-I RTMDR1 in MT-4 cells	15267246
Human immunodeficiency virus 3	IC50	=	11300.0	nM	4.95	Inhibitory concentration against HIV IIIB replication in H9 lymphocytes	15267246

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

Data from ChEMBL 36 via Core Engine