Compound Detail

CHEMBL23554

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C=C(C)[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=CC(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL23554
Phase	Preclinical
Structure Type	MOL
InChI Key	XEJJHUSRTIMHGI-NNBOHLRHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

566.9

MW (Da)

9.24

ALogP

HBA

HBD

63.6

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 5.27

IC50 2 meas. best 4.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
H9 CHEMBL614806	EC50	5.27	5.27	5400.0	2
H9 CHEMBL614806	IC50	4.55	4.55	28300.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
H9	EC50	=	5400.0	nM	5.27	Anti-HIV activity against acutely infected H9 lymphocytes. Activity expressed as...	9804704
H9	EC50	=	5400.0	nM	5.27	Compound was evaluated for anti-HIV activity in H9 lymphocytes	9871747
H9	IC50	=	28300.0	nM	4.55	Anti-HIV activity against acutely infected H9 lymphocytes. Activity expressed as...	9804704
H9	IC50	=	28300.0	nM	4.55	Compound was evaluated for cytotoxicity in H9 lymphocytes	9871747

PubMed	DOI	Target Context	# Activities
9804704	10.1021/jm980391g	H9	2
9871747	10.1016/s0960-894x(98)00202-9	H9	2
9804704	10.1021/jm980391g	ADMET	1
9871747	10.1016/s0960-894x(98)00202-9	ADMET	1

Data from ChEMBL 36 via Core Engine