Compound Detail

CHEMBL217163

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C=C(COC(=O)CC1(CC(=O)O)CCCC1)[C@@H]1CC[C@]2(COC(=O)CC3(CC(=O)O)CCCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC6(CC(=O)O)CCCC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL217163
Phase	Preclinical
Structure Type	MOL
InChI Key	ANHLKURSPHFUIL-DTOLXGSYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

963.3

MW (Da)

11.90

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	C57H86O12
MW	963.30
Aromatic Rings	0
Heavy Atoms	69
NP-Likeness	1.64

Activity Summary

EC50 2 meas. best 8.27

IC50 1 meas. best 5.16

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus 1 CHEMBL378	EC50	8.27	8.27	5.4	1
H9 CHEMBL614806	EC50	8.27	8.27	5.4	1
H9 CHEMBL614806	IC50	5.16	5.16	6990.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
H9	EC50	=	5.4	nM	8.27	Anti-HIV activity against acutely infected H9 lymphocytes. Activity expressed as...	9804704
Human immunodeficiency virus 1	EC50	=	5.395	nM	8.27	Antiviral activity against Human immunodeficiency virus 1 infected human H9 cell...	-
H9	IC50	=	6990.0	nM	5.16	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