Compound Detail

CHEMBL4226544

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C=C(C)[C@@H]1CC[C@]2(CNCCCO)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	CHEMBL4226544
Phase	Preclinical
Structure Type	MOL
InChI Key	MMLZLJBCUYDPKZ-YQUHGRJISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

601.9

MW (Da)

9.01

ALogP

HBA

HBD

69.6

PSA (Å²)

0.21

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.89

EC50 1 meas. best 8.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Gag-Pol polyprotein CHEMBL3638360	EC50	8.57	8.57	2.7	1
Gag-Pol polyprotein CHEMBL3638360	IC50	7.89	7.89	13.0	1
Unchecked CHEMBL612545	IC50	7.26	7.26	55.0	1

Parameter	Value	Units	Species
T1/2	2.0	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	=	2.7	nM	8.57	Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in hum...	29631960
Gag-Pol polyprotein	IC50	=	13.0	nM	7.89	Binding affinity to CA-SP1 P373S/V370A double mutant in HIV-1 subtype B NL4-3 in...	29631960
Unchecked	IC50	=	55.0	nM	7.26	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