Compound Detail

CHEMBL3787611

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C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCN(C)C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3787611
Phase	Preclinical
Structure Type	MOL
InChI Key	HSHITWVTPWMCCB-WECSNRJHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

643.0

MW (Da)

9.10

ALogP

HBA

HBD

69.6

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 4 meas. best 8.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus 1 CHEMBL378	EC50	8.7	8.1425	2.0	4

Parameter	Value	Units	Species
AUC	74.58	ng.hr.mL-1	Rattus norvegicus
CL	8.3	mL.min-1.kg-1	Rattus norvegicus
Cmax	36.0	nM	Rattus norvegicus
T1/2	2.0	hr	Homo sapiens
T1/2	2.0	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus 1	EC50	=	2.0	nM	8.7	Antiviral activity against wild type HIV1 NL4-3 infected in human MT2 cells afte...	26988305
Human immunodeficiency virus 1	EC50	=	3.0	nM	8.52	Antiviral activity against wild type HIV1 NL4-3 infected in human MT2 cells afte...	26988305
Human immunodeficiency virus 1	EC50	=	9.0	nM	8.05	Antiviral activity against wild type HIV1 NL4-3 habouring Gag protein V370A muta...	26988305
Human immunodeficiency virus 1	EC50	=	50.0	nM	7.3	Antiviral activity against wild type HIV1 NL4-3 habouring Gag protein delta V370...	26988305

PubMed	DOI	Target Context	# Activities
26988305	10.1016/j.bmcl.2016.03.019	Human immunodeficiency virus 1	4
26988305	10.1016/j.bmcl.2016.03.019	Rattus norvegicus	4
26988305	10.1016/j.bmcl.2016.03.019	Liver microsome	2
26988305	10.1016/j.bmcl.2016.03.019	MT2	1

Data from ChEMBL 36 via Core Engine