Compound Detail

CHEMBL214175

Enter ChEMBL ID:

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

CC(C)C[C@H](NC(=O)[C@]12CCC(C)(C)C=C1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL214175
Phase	Preclinical
Structure Type	MOL
InChI Key	FCOJPAHNZUIZBA-DNRVVDGPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

698.0

MW (Da)

8.82

ALogP

HBA

HBD

130.0

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 6 meas. best 8.07

IC50 1 meas. best 4.65

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MT4 CHEMBL388	EC50	8.07	7.6775	8.5	4
H9 CHEMBL614806	EC50	7.81	7.81	15.6	1
Unchecked CHEMBL612545	EC50	5.45	5.45	3580.0	1
MT4 CHEMBL388	IC50	4.65	4.65	22500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MT4	EC50	=	8.5	nM	8.07	Antiviral activity against HIV1 NL4-3 in MT4 cells	16942019
MT4	EC50	=	8.5	nM	8.07	Antiviral activity against HIV1 NL4-3 replication in human MT4 cells	16942019
H9	EC50	=	15.6	nM	7.81	Antiviral activity against HIV1 3B in H9 lymphocytes	16942019
MT4	EC50	=	21.0	nM	7.68	Antiviral activity against HIV1 PI-R replication in human MT4 cells	16942019
MT4	EC50	=	130.0	nM	6.89	Antiviral activity against HIV1 FHR2 replication in MT4 cells	16942019
Unchecked	EC50	=	3580.0	nM	5.45	Inhibition of membrane fusion between HIV1 NL4-3 envelope gene expressing COS ce...	16942019
MT4	IC50	=	22500.0	nM	4.65	Cytotoxicity against human MT4 cells	16942019

PubMed	DOI	Target Context	# Activities
16942019	10.1021/jm0601912	MT4	5
16942019	10.1021/jm0601912	ADMET	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