Compound Detail

CHEMBL185270

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Cc1cc(=O)c2ccc3c(c2o1)[C@@H](OC(=O)C12CCC(C)(C(=O)O1)C2(C)C)[C@@H](OC(=O)C(C)C)C(C)(C)O3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL185270
Phase	Preclinical
Structure Type	MOL
InChI Key	ZRQAULHFZIFPNV-RGHCOQMCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

526.6

MW (Da)

4.55

ALogP

HBA

HBD

118.3

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 6.52

IC50 2 meas. best 4.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	6.52	6.52	300.0	1
Human immunodeficiency virus 3 CHEMBL612359	EC50	6.06	6.06	880.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.77	4.77	17100.0	1
Human immunodeficiency virus 3 CHEMBL612359	IC50	4.39	4.39	40700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	300.0	nM	6.52	Effective concentration against HIV-I RTMDR1 in MT-4 cells	15267246
Human immunodeficiency virus 3	EC50	=	880.0	nM	6.06	Effective concentration against HIV IIIB replication in H9 lymphocytes	15267246
NON-PROTEIN TARGET	IC50	=	17100.0	nM	4.77	Inhibitory concentration against HIV-I RTMDR1 in MT-4 cells	15267246
Human immunodeficiency virus 3	IC50	=	40700.0	nM	4.39	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