Compound Detail

CHEMBL4225093

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C=C(C)[C@@H]1CC[C@]2(CNCCN3CCNCC3)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	CHEMBL4225093
Phase	Preclinical
Structure Type	MOL
InChI Key	YPHKCWZCTRFORA-WCENMHOUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

656.0

MW (Da)

8.53

ALogP

HBA

HBD

64.6

PSA (Å²)

0.19

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 8.3

IC50 1 meas. best 7.36

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Gag-Pol polyprotein CHEMBL3638360	EC50	8.3	7.94	5.0	2
Gag-Pol polyprotein CHEMBL3638360	IC50	7.36	7.36	44.0	1

Parameter	Value	Units	Species
T1/2	1.433	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	EC50	=	5.0	nM	8.3	Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in hum...	29631960
Gag-Pol polyprotein	EC50	=	26.0	nM	7.58	Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in hum...	29631960
Gag-Pol polyprotein	IC50	=	44.0	nM	7.36	Binding affinity to CA-SP1 P373S/V370A double mutant in HIV-1 subtype B NL4-3 in...	29631960

PubMed	DOI	Target Context	# Activities
29631960	10.1016/j.bmcl.2018.03.067	Gag-Pol polyprotein	4
29631960	10.1016/j.bmcl.2018.03.067	ADMET	2
29631960	10.1016/j.bmcl.2018.03.067	MT2	1

Data from ChEMBL 36 via Core Engine