Compound Detail

CHEMBL359975

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CCc1cc(=O)c2cc(C(C)(C)C)c3c(c2o1)[C@@H](OC(=O)C12CCC(C)(C(=O)O1)C2(C)C)[C@@H](OC(=O)C12CCC(C)(C(=O)O1)C2(C)C)C(C)(C)O3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL359975
Phase	Preclinical
Structure Type	MOL
InChI Key	ZCBYRAMPJJUXJH-XPSNZWPJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

706.8

MW (Da)

6.56

ALogP

HBA

HBD

144.6

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 5.79

IC50 1 meas. best 4.45

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus 3 CHEMBL612359	EC50	5.79	5.79	1620.0	1
Unchecked CHEMBL612545	EC50	5.13	5.13	7360.0	1
Human immunodeficiency virus 3 CHEMBL612359	IC50	4.45	4.45	35400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus 3	EC50	=	1620.0	nM	5.79	Effective concentration against HIV IIIB replication in H9 lymphocytes	15267246
Unchecked	EC50	=	7360.0	nM	5.13	Effective concentration against HIV-I RTMDR1 in MT-4 cells	15267246
Human immunodeficiency virus 3	IC50	=	35400.0	nM	4.45	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