Compound Detail

CHEMBL215572

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CC1(C)C=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)NCCCCCCCCCCC(=O)O)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL215572
Phase	Preclinical
Structure Type	MOL
InChI Key	ICFHFWJEWJKPRF-ZQRRDRGJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

768.1

MW (Da)

10.91

ALogP

HBA

HBD

130.0

PSA (Å²)

0.08

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 8.15

IC50 2 meas. best 4.71

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
H9 CHEMBL614806	EC50	8.15	8.15	7.0	1
MT4 CHEMBL388	EC50	6.96	6.96	110.0	1
Unchecked CHEMBL612545	EC50	5.28	5.28	5210.0	1
MT4 CHEMBL388	IC50	4.71	4.71	19500.0	1
H9 CHEMBL614806	IC50	4.62	4.62	24000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
H9	EC50	=	7.0	nM	8.15	Antiviral activity against HIV1 3B in H9 lymphocytes	16942019
MT4	EC50	=	110.0	nM	6.96	Antiviral activity against HIV1 NL4-3 in MT4 cells	16942019
Unchecked	EC50	=	5210.0	nM	5.28	Inhibition of membrane fusion between HIV1 NL4-3 envelope gene expressing COS ce...	16942019
MT4	IC50	=	19500.0	nM	4.71	Cytotoxicity against human MT4 cells	16942019
H9	IC50	=	24000.0	nM	4.62	Cytotoxicity against human H9 lymphocytes	16942019

PubMed	DOI	Target Context	# Activities
16942019	10.1021/jm0601912	ADMET	2
16942019	10.1021/jm0601912	MT4	2
16942019	10.1021/jm0601912	H9	2
16942019	10.1021/jm0601912	NON-PROTEIN TARGET	1
16942019	10.1021/jm0601912	Unchecked	1

Data from ChEMBL 36 via Core Engine