Compound Detail

CHEMBL4228517

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C=C(C)[C@@H]1CC[C@]2(CNCCNCCO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4228517
Phase	Preclinical
Structure Type	MOL
InChI Key	XQNVPMXXSFWGDE-DKHFRPBWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

631.0

MW (Da)

8.21

ALogP

HBA

HBD

81.6

PSA (Å²)

0.15

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 9.38

EC50 1 meas. best 8.48

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Gag-Pol polyprotein CHEMBL3638360	IC50	9.38	9.38	0.4	1
Gag-Pol polyprotein CHEMBL3638360	EC50	8.48	8.48	3.3	1
Unchecked CHEMBL612545	IC50	7.7	7.7	20.0	1

Parameter	Value	Units	Species
T1/2	1.95	hr	Rattus norvegicus
T1/2	2.0	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Gag-Pol polyprotein	IC50	=	0.42	nM	9.38	Binding affinity to CA-SP1 P373S/V370A double mutant in HIV-1 subtype B NL4-3 in...	29631960
Gag-Pol polyprotein	EC50	=	3.3	nM	8.48	Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in hum...	29631960
Unchecked	IC50	=	20.0	nM	7.7	Binding affinity to CA-SP1 P373S/V370 deletion mutant in HIV-1 subtype B NL4-3 i...	29631960

PubMed	DOI	Target Context	# Activities
29631960	10.1016/j.bmcl.2018.03.067	Gag-Pol polyprotein	2
29631960	10.1016/j.bmcl.2018.03.067	ADMET	2
29631960	10.1016/j.bmcl.2018.03.067	Unchecked	1
29631960	10.1016/j.bmcl.2018.03.067	MT2	1

Data from ChEMBL 36 via Core Engine