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Compound Detail

CHEMBL3827379

BMS-955176
🧪 Phase II
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🧪 Phase II
C=C(C)[C@@H]1CC[C@]2(NCCN3CCS(=O)(=O)CC3)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 CHEMBL3827379
Name BMS-955176
Phase Phase II
Structure Type MOL
InChI Key XDMUFNNPLXHNKA-ZTESCHFWSA-N

Known Names

Bms-955176 GSK-3532795
4
Targets
65
Activities
2
Assay Types
30
PK Parameters
20
Publications
2
Known Names
1
Indications
1
Mechanisms

Molecular Properties

691.0
MW (Da)
8.11
ALogP
5
HBA
2
HBD
86.7
PSA (Ų)
0.28
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Extended Properties

Molecular Formula C42H62N2O4S
MW 691.04
Aromatic Rings 1
Heavy Atoms 49
NP-Likeness 1.22

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Protease inhibitor INHIBITOR Protease ✓ ✓

Indications

HIV Infections

Activity Summary

EC50 59 meas. best 8.74
Kd 6 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 8.85 8.85 1.4 1
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.74 7.7934 1.8 38
Unchecked
CHEMBL612545
 EC50 8.72 8.3895 1.9 21
Human immunodeficiency virus type 1 Gag protein
CHEMBL3556
 Kd 8.49 8.49 3.2 1
Gag-Pol polyprotein
CHEMBL3638360
 Kd 8.37 7.76 4.3 4

Pharmacokinetic Data

Parameter Value Units Species
AUC 2855.38 ng.hr.mL-1 Rattus norvegicus
AUC 19977.97 ng.hr.mL-1 Mus musculus
AUC 9812.77 ng.hr.mL-1 Rattus norvegicus
AUC 20288.93 ng.hr.mL-1 Canis lupus familiaris
AUC 687.58 ng.hr.mL-1 Macaca fascicularis
AUC 2855.38 ng.hr.mL-1 Rattus norvegicus
AUC 9812.77 ng.hr.mL-1 Rattus norvegicus
AUC 14926.46 ng.hr.mL-1 Mus musculus
AUC 19971.06 ng.hr.mL-1 Mus musculus
AUC 7670.54 ng.hr.mL-1 Rattus norvegicus
AUC 9812.77 ng.hr.mL-1 Rattus norvegicus
AUC 13751.7 ng.hr.mL-1 Rattus norvegicus
AUC 32755.3 ng.hr.mL-1 Rattus norvegicus
AUC 21905.97 ng.hr.mL-1 Canis lupus familiaris
AUC 20316.58 ng.hr.mL-1 Canis lupus familiaris
AUC 190727.04 ng.hr.mL-1 Canis lupus familiaris
AUC 444338.72 ng.hr.mL-1 Canis lupus familiaris
AUC 163085.44 ng.hr.mL-1 Canis lupus familiaris
AUC 9398.14 ng.hr.mL-1 Macaca fascicularis
AUC 691.04 ng.hr.mL-1 Macaca fascicularis
AUC 45263.12 ng.hr.mL-1 Mus musculus
AUC 9812.77 ng.hr.mL-1 Rattus norvegicus
AUC 2833.26 ng.hr.mL-1 Rattus norvegicus
AUC 0.009813 ng.hr.mL-1 Rattus norvegicus
AUC 9812.77 ng.hr.mL-1 Rattus norvegicus
AUC 14926.46 ng.hr.mL-1 Mus musculus
AUC 9812.77 ng.hr.mL-1 Rattus norvegicus
AUC 20247.47 ng.hr.mL-1 Canis lupus familiaris
AUC 691.04 ng.hr.mL-1 Macaca fascicularis
CL 1.1 mL.min-1.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 1.4 nM 8.85 Binding affinity to HIV1 wild type Gag assessed as dissociation constant 36044257
Human immunodeficiency virus 1 EC50 = 1.8 nM 8.74 Antiviral activity against wild type HIV-1 NL4-3 infected in MT-2 cells assessed... 33508465
Human immunodeficiency virus 1 EC50 = 1.9 nM 8.72 Antiviral activity against HIV1 expressing gag Q369H mutant infected in human MT... 30067361
Human immunodeficiency virus 1 EC50 = 1.9 nM 8.72 Antiviral activity against wild type HIV1 infected in human MT2 cells after 4 to... 30067361
Unchecked EC50 = 1.9 nM 8.72 Binding affinity to gag polyprotein Q369H mutant in HIV1 NLRepRlucP373S infected... 27326328
Unchecked EC50 = 1.9 nM 8.72 Binding affinity to gag polyprotein in wild type HIV1 NLRepRlucP373S infected in... 27326328
Unchecked EC50 = 2.0 nM 8.7 Binding affinity to gag polyprotein V371A deletion mutant in HIV1 NLRepRlucP373S... 27326328
Human immunodeficiency virus 1 EC50 = 2.0 nM 8.7 Antiviral activity against HIV1 expressing gag T371A mutant infected in human MT... 30067361
Unchecked EC50 = 2.0 nM 8.7 Binding affinity to wild type HIV-1 NL4-3 CA-SP1 cleavage site of Gag-Pol protei... 30891128
Unchecked EC50 = 2.0 nM 8.7 Binding affinity to HIV-1 CA-SP1 cleavage site of Gag-Pol protein harboring G369... 30891128
Human immunodeficiency virus 1 EC50 = 2.7 nM 8.57 Antiviral activity against HIV1 expressing gag V370A mutant infected in human MT... 30067361
Human immunodeficiency virus 1 EC50 = 2.7 nM 8.57 Antiviral activity against wild type HIV-1 NL4-3 harbouring Gag V370A mutant inf... 33508465
Unchecked EC50 = 2.7 nM 8.57 Binding affinity to gag polyprotein V370A mutant in HIV1 NLRepRlucP373S infected... 27326328
Unchecked EC50 = 2.8 nM 8.55 Binding affinity to gag polyprotein V370M mutant in HIV1 NLRepRlucP373S infected... 27326328
Human immunodeficiency virus 1 EC50 = 2.8 nM 8.55 Antiviral activity against HIV1 expressing gag V370M mutant infected in human MT... 30067361
Human immunodeficiency virus 1 EC50 = 2.8 nM 8.55 Antiviral activity against HIV1 wild type subtype B NL (4 to 3) harbouring V362/... 36044257
Human immunodeficiency virus 1 EC50 = 3.0 nM 8.52 Antiviral activity against wild type HIV-1 NLRepRlucP373S harboring V362I/V370A ... 36441509
Unchecked EC50 = 3.0 nM 8.52 Binding affinity to HIV-1 CA-SP1 cleavage site of Gag-Pol protein harboring V370... 30891128
Unchecked EC50 = 3.0 nM 8.52 Binding affinity to HIV-1 CA-SP1 cleavage site of Gag-Pol protein harboring Thr3... 30891128
Unchecked EC50 = 3.0 nM 8.52 Binding affinity to HIV-1 CA-SP1 cleavage site of Gag-Pol protein harboring V370... 30891128

Literature References

PubMed DOI Target Context # Activities
36044257 10.1021/acs.jmedchem.2c00879 ADMET 25
30067361 10.1021/acs.jmedchem.8b00854 Canis familiaris 20
30067361 10.1021/acs.jmedchem.8b00854 ADMET 20
30067361 10.1021/acs.jmedchem.8b00854 Rattus norvegicus 18
30891128 10.1021/acsmedchemlett.8b00656 ADMET 17
30067361 10.1021/acs.jmedchem.8b00854 Human immunodeficiency virus 1 13
36044257 10.1021/acs.jmedchem.2c00879 Human immunodeficiency virus 1 12
30067361 10.1021/acs.jmedchem.8b00854 Mus musculus 12
27326328 10.1021/acsmedchemlett.6b00010 Unchecked 11
30891128 10.1021/acsmedchemlett.8b00656 Unchecked 10
37583823 10.1021/acsmedchemlett.3c00279 Unchecked 10
33508465 10.1016/j.bmcl.2021.127823 ADMET 9
37583823 10.1021/acsmedchemlett.3c00279 Human immunodeficiency virus 1 8
30067361 10.1021/acs.jmedchem.8b00854 Cynomolgus monkey 8
33508465 10.1016/j.bmcl.2021.127823 Human immunodeficiency virus 1 7
30067361 10.1021/acs.jmedchem.8b00854 Gag-Pol polyprotein 6
36441509 10.1021/acs.jmedchem.2c01618 Human immunodeficiency virus 1 6
36044257 10.1021/acs.jmedchem.2c00879 Unchecked 5
27326328 10.1021/acsmedchemlett.6b00010 Rattus norvegicus 5
27326328 10.1021/acsmedchemlett.6b00010 Mus musculus 4

Data from ChEMBL 36 via Core Engine