Compound Detail

CHEMBL142943

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

C=C(COC(=O)CC(C)(C)CC(=O)O)[C@@H]1CC[C@]2(COC(=O)CC(C)(C)CC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)CC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL142943
Phase	Preclinical
Structure Type	MOL
InChI Key	FYTMAXUJTXOSKV-ZXIKVUAASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

885.2

MW (Da)

10.30

ALogP

HBA

HBD

190.8

PSA (Å²)

0.07

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C51H80O12
MW	885.19
Aromatic Rings	0
Heavy Atoms	63
NP-Likeness	1.83

Activity Summary

EC50 2 meas. best 7.35

IC50 1 meas. best 4.76

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus 1 CHEMBL378	EC50	7.35	7.35	45.0	1
H9 CHEMBL614806	EC50	7.35	7.35	45.0	1
H9 CHEMBL614806	IC50	4.76	4.76	17500.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
H9	EC50	=	45.0	nM	7.35	Anti-HIV activity against acutely infected H9 lymphocytes. Activity expressed as...	9804704
Human immunodeficiency virus 1	EC50	=	44.98	nM	7.35	Antiviral activity against Human immunodeficiency virus 1 infected human H9 cell...	-
H9	IC50	=	17500.0	nM	4.76	Anti-HIV activity against acutely infected H9 lymphocytes. Activity expressed as...	9804704

Literature References

PubMed	DOI	Target Context	# Activities
9804704	10.1021/jm980391g	H9	2
9804704	10.1021/jm980391g	ADMET	1
-	10.1007/s00044-010-9467-2	ADMET	1
-	10.1007/s00044-010-9467-2	Human immunodeficiency virus 1	1

Data from ChEMBL 36 via Core Engine