lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1c(C(=O)N2CCCC2c2ccccc2)nn(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: HGIDIDVUBLTMDO-ZTMFYPDUSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 537.63, ALogP 4.63, HBA 6, HBD 3, PSA 115.89, QED 0.33
Compound (SMILES): CC(C)c1c(C(=O)N2CCCCC2c2ccccc2)nn(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: IVDIIHNOWVZQMR-WNEHRNRRSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 551.66, ALogP 5.02, HBA 6, HBD 3, PSA 115.89, QED 0.31
Compound (SMILES): CC(C)c1c(C(=O)N2CCCC(c3ccccc3)C2)nn(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: RMNWCUSTHRPMAB-SKFZXPOYSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 551.66, ALogP 4.67, HBA 6, HBD 3, PSA 115.89, QED 0.32
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: RQZXWLNMFSVWEX-AMESULNGSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZP8
Assay: Agonist activity at mouse recombinant NPS receptor expressed in HEK293 cells assessed as intracellular calcium mobilization
Measurement: EC50 = 4.169 nM (pChEMBL 8.380000114440918)
Descriptors: MW 2201.55
Compound (SMILES): CC(C)c1c(C(=O)N2CCC[C@H](c3ccccc3)C2)nn(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: RMNWCUSTHRPMAB-OXVBVUJASA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 551.66, ALogP 4.67, HBA 6, HBD 3, PSA 115.89, QED 0.32
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN(Cc1ccccc1)C(=O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: PFYJFWDOHYCBOH-PDIZSPQGSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZP8
Assay: Agonist activity at mouse recombinant NPS receptor expressed in HEK293 cells assessed as intracellular calcium mobilization
Measurement: EC50 = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 2187.52
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: VMPMAZCMQAZHHS-VOFJOIQMSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZP8
Assay: Agonist activity at mouse recombinant NPS receptor expressed in HEK293 cells assessed as intracellular calcium mobilization
Measurement: EC50 = 8.128 nM (pChEMBL 8.09000015258789)
Descriptors: MW 2199.53
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C1(NC(=O)[C@@H](N)CO)Cc2ccccc2C1)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: UJQWQSLHDRHABV-PTFSQNRDSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZP8
Assay: Agonist activity at mouse recombinant NPS receptor expressed in HEK293 cells assessed as intracellular calcium mobilization
Measurement: EC50 = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 2199.53
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: KTOBILSLDIGNTA-RCDGXIGVSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZP8
Assay: Agonist activity at mouse recombinant NPS receptor expressed in HEK293 cells assessed as intracellular calcium mobilization
Measurement: EC50 = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 2237.58
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: NKVZZFVRRBLOPY-RCDGXIGVSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZP8
Assay: Agonist activity at mouse recombinant NPS receptor expressed in HEK293 cells assessed as intracellular calcium mobilization
Measurement: EC50 = 2.188 nM (pChEMBL 8.65999984741211)
Descriptors: MW 2237.58
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: RHQFJWKGRDIKRI-YBJNYEEESA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZP8
Assay: Agonist activity at mouse recombinant NPS receptor expressed in HEK293 cells assessed as intracellular calcium mobilization
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 2263.62
Compound (SMILES): O=c1cnn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: WYXSYVWAUAUWLD-SHUUEZRQSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 245.19, ALogP -3.46, HBA 8, HBD 4, PSA 137.67, QED 0.42
Compound (SMILES): C[C@@H]1CCC/C=C/CCC(=O)C[C@@H](O)C/C=C\C=C\[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C/C=C/C=C\C(=O)O1
InChIKey: WPGAONUYAGVAII-PMZILUDRSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus Mu50
UniProt: P68825
Assay: Inhibition of Staphylococcus aureus peptide deformylase
Measurement: IC50 = 53500 nM (pChEMBL 4.269999980926514)
Descriptors: MW 564.67, ALogP 1.95, HBA 10, HBD 5, PSA 162.98, QED 0.25
Compound (SMILES): CC[C@@H]1CCC/C=C/C=C/[C@H](O)C[C@@H](O)C/C=C\C=C\[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C/C=C/C=C\C(=O)O1
InChIKey: SVHVXVRYDBFIMU-DGWVZRCVSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus Mu50
UniProt: P68825
Assay: Inhibition of Staphylococcus aureus peptide deformylase
Measurement: IC50 = 57700 nM (pChEMBL 4.239999771118164)
Descriptors: MW 578.7, ALogP 1.91, HBA 10, HBD 6, PSA 166.14, QED 0.27
Compound (SMILES): C[C@@H]1CCC/C=C\C=C\[C@H](O)C[C@@H](O)C/C=C\C=C\[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C/C=C/C=C\C(=O)O1
InChIKey: NDMBRILKNZCXKI-WGZPFJTISA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus Mu50
UniProt: P68825
Assay: Inhibition of Staphylococcus aureus peptide deformylase
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 564.67, ALogP 1.52, HBA 10, HBD 6, PSA 166.14, QED 0.28
Compound (SMILES): C[C@@H]1CCC/C=C/C=C/[C@H](O)C[C@@H](O)C/C=C/C=C/[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C/C=C/C=C\C(=O)O1
InChIKey: NDMBRILKNZCXKI-FBUUVNIESA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus Mu50
UniProt: P68825
Assay: Inhibition of Staphylococcus aureus peptide deformylase
Measurement: IC50 = 61500 nM (pChEMBL 4.210000038146973)
Descriptors: MW 564.67, ALogP 1.52, HBA 10, HBD 6, PSA 166.14, QED 0.28
Compound (SMILES): CC(C)c1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])nn(-c2ccc(F)cc2)c1C(=O)NCc1ccccc1.[Na+]
InChIKey: XNXIFFMYRRJWHI-HLUKFBSCSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 497.57, ALogP 3.58, HBA 6, HBD 4, PSA 124.68, QED 0.3
Compound (SMILES): CCc1cc(-c2[nH]nc(C)c2-c2ccc3c(c2)OCCO3)c(O)cc1O
InChIKey: OWPMENVYXDJDOW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibitory concentration against activity of Hsp90 was determined by fluorescence polarization (FP) assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 352.39, ALogP 3.8, HBA 5, HBD 3, PSA 87.6, QED 0.67
Compound (SMILES): Oc1cc(O)c(-c2n[nH]cc2N2CCN(Cc3ccccc3)CC2)cc1Cl
InChIKey: UTZZWINLZZXVCG-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 by fluorescence polarization assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 384.87, ALogP 3.46, HBA 5, HBD 3, PSA 75.62, QED 0.64
Compound (SMILES): CN1CCN(CC(=O)Nc2cc(-n3cccn3)nc(-c3ccco3)n2)CC1
InChIKey: QMZAMLTVEASZQQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 367.41, ALogP 1.11, HBA 8, HBD 1, PSA 92.32, QED 0.72
Compound (SMILES): Nc1cc(-n2cccn2)nc(-c2ccco2)n1
InChIKey: SSPIGFDAVQVRCH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 227.23, ALogP 1.5, HBA 6, HBD 1, PSA 82.76, QED 0.72
Compound (SMILES): CC(=O)Nc1cc(-n2cccn2)nc(-c2ccco2)n1
InChIKey: YBZHQFAVAQZLFB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 269.26, ALogP 1.88, HBA 6, HBD 1, PSA 85.84, QED 0.78
Compound (SMILES): CN1CCN(CC(=O)Nc2cc(-c3nccs3)nc(-c3ccco3)n2)CC1
InChIKey: NPNLXWRCDBORLG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 384.47, ALogP 2.05, HBA 8, HBD 1, PSA 87.39, QED 0.72
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)CN3CCN(C)CC3)nc(-c3ccco3)n2)n1
InChIKey: BWVAXODRSJSHDC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 395.47, ALogP 1.73, HBA 8, HBD 1, PSA 92.32, QED 0.7
Compound (SMILES): COc1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: CTFWPCUEANDSTG-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 42 levels
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 422.93, ALogP 3.21, HBA 4, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): CN(C)c1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: DYQBXNPDSLWHJD-HXUWFJFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase assessed as reduction of amyloid-beta 42 levels
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 435.98, ALogP 3.27, HBA 4, HBD 1, PSA 69.72, QED 0.76
Compound (SMILES): CCCN1CCO[C@H](c2cccc(O)c2)C1
InChIKey: WYEGTIGJSHGEID-ZDUSSCGKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant dopamine D2 receptor expressed in rat pituitary cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 221.3, ALogP 2.18, HBA 3, HBD 1, PSA 32.7, QED 0.85
Compound (SMILES): CCCN1CCO[C@@H](c2cccc(O)c2)C1
InChIKey: WYEGTIGJSHGEID-CYBMUJFWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human recombinant dopamine D3 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 221.3, ALogP 2.18, HBA 3, HBD 1, PSA 32.7, QED 0.85
Compound (SMILES): Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIKey: AQSSMEORRLJZLU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 475.98, ALogP 5.58, HBA 7, HBD 2, PSA 83.4, QED 0.36
Compound (SMILES): Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(CCCN4CCCC4)cc3)nc12
InChIKey: OLGSVSPNJXGSAD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 474.01, ALogP 6.13, HBA 6, HBD 2, PSA 74.17, QED 0.34
Compound (SMILES): Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(C(=O)NCCN4CCCC4)cc3)nc12
InChIKey: UQNMVTOJPFMVNB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl-T315I mutant
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 503.01, ALogP 4.93, HBA 7, HBD 3, PSA 103.27, QED 0.33
Compound (SMILES): Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(C(=O)N4CCNCC4)cc3)nc12
InChIKey: DNLQIFRJOZJGCU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl-T315I mutant
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 474.95, ALogP 4.15, HBA 7, HBD 3, PSA 103.27, QED 0.41
Compound (SMILES): Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)nc12
InChIKey: DKNHELJFXSXKQW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl-T315I mutant
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 488.98, ALogP 4.49, HBA 7, HBD 2, PSA 94.48, QED 0.44
Compound (SMILES): Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(C(=O)N4CCS(=O)(=O)CC4)cc3)nc12
InChIKey: NMSHJWKGPWRUSI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 524, ALogP 3.97, HBA 8, HBD 2, PSA 125.38, QED 0.41
Compound (SMILES): Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(S(N)(=O)=O)cc3)nc12
InChIKey: BXUFOTJKNXPVHP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 441.9, ALogP 3.75, HBA 7, HBD 3, PSA 131.09, QED 0.44
Compound (SMILES): Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc12
InChIKey: ZBRROTSBDAODQD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl-T315I mutant
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 539.06, ALogP 4.48, HBA 8, HBD 3, PSA 120.34, QED 0.3
Compound (SMILES): Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)N(C)CCN4CCCC4)cc3)nc12
InChIKey: NXTAONONNMIHOO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant Yes using PTK2 peptide substrate incubated for 60 mins by luciferase-based assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 553.09, ALogP 4.82, HBA 8, HBD 2, PSA 111.55, QED 0.32
Compound (SMILES): CCN(CCN1CCCC1)S(=O)(=O)c1ccc(Nc2nnc3cc(-c4cc(O)ccc4Cl)cc(C)c3n2)cc1
InChIKey: BGKZQFXBRTXGLE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 567.12, ALogP 5.21, HBA 8, HBD 2, PSA 111.55, QED 0.28
Compound (SMILES): Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)N(CCN4CCCC4)C(C)C)cc3)nc12
InChIKey: KDTFQAJYJIGSFS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 581.14, ALogP 5.6, HBA 8, HBD 2, PSA 111.55, QED 0.26
Compound (SMILES): Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)N(C)CCN4CCOCC4)cc3)nc12
InChIKey: PUJPRSYMMNNGBM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 569.09, ALogP 4.06, HBA 9, HBD 2, PSA 120.78, QED 0.32
Compound (SMILES): Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)N4CCNCC4)cc3)nc12
InChIKey: PDEWZRGITAXNMH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 511.01, ALogP 3.7, HBA 8, HBD 3, PSA 120.34, QED 0.37
Compound (SMILES): Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)CCCN4CCCC4)cc3)nc12
InChIKey: RCZHVXSTTOXWRM-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant Yes using PTK2 peptide substrate incubated for 60 mins by luciferase-based assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 538.07, ALogP 5.36, HBA 8, HBD 2, PSA 108.31, QED 0.31
Compound (SMILES): Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)C4CCNCC4)cc3)nc12
InChIKey: VAWLAPYBUJTXRS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 510.02, ALogP 4.63, HBA 8, HBD 3, PSA 117.1, QED 0.36
Compound (SMILES): COc1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1F
InChIKey: HHLUAUWJQNAVGJ-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 440.92, ALogP 3.35, HBA 4, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): CCN(CC)CCN1CCC(S(=O)(=O)c2ccc(Nc3nnc4cc(-c5cc(O)ccc5Cl)cc(C)c4n3)cc2)CC1
InChIKey: IGLCDBGHDFMOIL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl-T315I mutant
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 609.2, ALogP 5.68, HBA 9, HBD 2, PSA 111.55, QED 0.23
Compound (SMILES): Cc1cc(-c2c(Cl)ccc(O)c2Cl)cc2nnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc12
InChIKey: ZWEHYQSGMOUIRZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant Yes using PTK2 peptide substrate incubated for 60 mins by luciferase-based assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 573.51, ALogP 5.13, HBA 8, HBD 3, PSA 120.34, QED 0.27
Compound (SMILES): Cc1cc(-c2c(Cl)ccc(O)c2F)cc2nnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc12
InChIKey: CSXVLYGUGWXOAL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 557.05, ALogP 4.62, HBA 8, HBD 3, PSA 120.34, QED 0.29
Compound (SMILES): Cc1cc(-c2c(F)ccc(O)c2F)cc2nnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc12
InChIKey: GPTPEUDRFUOZSX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 540.6, ALogP 4.1, HBA 8, HBD 3, PSA 120.34, QED 0.31
Compound (SMILES): Cc1cc(-c2cc(O)ccc2Br)cc2nnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc12
InChIKey: AJVISBGKRJRTQV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 583.51, ALogP 4.59, HBA 8, HBD 3, PSA 120.34, QED 0.28
Compound (SMILES): Cc1cc(-c2cccc3[nH]ccc23)cc2nnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc12
InChIKey: SFYPWBCTUYQPBH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl-T315I mutant
Measurement: Ki = 1770 nM (pChEMBL 5.75)
Descriptors: MW 527.65, ALogP 4.6, HBA 7, HBD 3, PSA 115.9, QED 0.27
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCC(CN2CCC(c3ccc(Cl)cc3)CC2)CC1
InChIKey: AKKGFQRBBVGLEB-KRXBUXKQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from human CCR2 receptor in THP1 cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 491.89, ALogP 6.78, HBA 2, HBD 0, PSA 23.55, QED 0.43
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccc(-c3cccc(Nc4c(NC5CC5)c(=O)c4=O)c3)cc2)C(=O)O)c(C)c1
InChIKey: MLRJOXSFEYKLLF-VWLOTQADSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Binding affinity to GP2b3a receptor
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 573.67, ALogP 4.17, HBA 7, HBD 4, PSA 141.67, QED 0.2
Compound (SMILES): CC(C)(Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)NC[C@H](O)COc1cccc2c1CC(=O)N2
InChIKey: FWRDQWRLAILBSL-IBGZPJMESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta-2 adrenergic receptor expressed in CHO cells assessed as cAMP level
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.56, ALogP 2.82, HBA 7, HBD 4, PSA 135.8, QED 0.32
Compound (SMILES): CC1C(=O)Nc2cccc(OC[C@@H](O)CNC(C)(C)Cc3ccc(Oc4ccc(C(N)=O)cn4)cc3)c21
InChIKey: WAMWYZOEWMINIF-OZBJMMHXSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta-2 adrenergic receptor expressed in CHO cells assessed as cAMP level
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.59, ALogP 3.38, HBA 7, HBD 4, PSA 135.8, QED 0.31
Compound (SMILES): CC(C)C1C(=O)Nc2cccc(OC[C@@H](O)CNC(C)(C)Cc3ccc(Oc4ccc(C(N)=O)cn4)cc3)c21
InChIKey: GJQJAGBAGXHUOX-GVNKFJBHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta-2 adrenergic receptor expressed in CHO cells assessed as cAMP level
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 532.64, ALogP 4.02, HBA 7, HBD 4, PSA 135.8, QED 0.28
Compound (SMILES): CC(C)CC1C(=O)Nc2cccc(OC[C@@H](O)CNC(C)(C)Cc3ccc(Oc4ccc(C(N)=O)cn4)cc3)c21
InChIKey: JSEVUWGJHDUHQY-OWJIYDKWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta-2 adrenergic receptor expressed in CHO cells assessed as cAMP level
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 546.67, ALogP 4.41, HBA 7, HBD 4, PSA 135.8, QED 0.25
Compound (SMILES): CC(C)(Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)NC[C@H](O)COc1cccc2c1C(Cc1ccccc1)C(=O)N2
InChIKey: NNYKUVQEGQHDMX-PVCWFJFTSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta-2 adrenergic receptor expressed in CHO cells assessed as cAMP level
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 580.69, ALogP 4.6, HBA 7, HBD 4, PSA 135.8, QED 0.18
Compound (SMILES): COc1cccc([C@@H](Cc2ccccc2)NC[C@H](O)Cc2ccc(O)c(NS(C)(=O)=O)c2)c1
InChIKey: RDRFEDNBEUPJBQ-FYYLOGMGSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]iodocyanopindolol from human cloned adrenergic beta-1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 470.59, ALogP 3.25, HBA 6, HBD 4, PSA 107.89, QED 0.32
Compound (SMILES): CC(C)(Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)NC[C@H](O)COc1cccc2c1C(C)(C)C(=O)N2
InChIKey: ZULQWWYGPITKAW-FQEVSTJZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta-2 adrenergic receptor expressed in CHO cells assessed as cAMP level
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.61, ALogP 3.55, HBA 7, HBD 4, PSA 135.8, QED 0.3
Compound (SMILES): CCC1(CC)C(=O)Nc2cccc(OC[C@@H](O)CNC(C)(C)Cc3ccc(Oc4ccc(C(N)=O)cn4)cc3)c21
InChIKey: FCHGBYSOXBSHIM-QFIPXVFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta-2 adrenergic receptor expressed in CHO cells assessed as cAMP level
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 546.67, ALogP 4.33, HBA 7, HBD 4, PSA 135.8, QED 0.25
Compound (SMILES): COc1cccc([C@@H](Cc2ccccc2)NC[C@@H](O)Cc2ccc(O)c(NS(C)(=O)=O)c2)c1
InChIKey: RDRFEDNBEUPJBQ-JTHBVZDNSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]iodocyanopindolol from human cloned adrenergic beta-2 receptor expressed in CHO cells
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 470.59, ALogP 3.25, HBA 6, HBD 4, PSA 107.89, QED 0.32
Compound (SMILES): CC(C)(Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)NC[C@H](O)COc1cccc2c1C(Cc1ccccc1)(Cc1ccccc1)C(=O)N2
InChIKey: BGHYFJPSEDCVLZ-YTTGMZPUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta-2 adrenergic receptor expressed in CHO cells assessed as cAMP level
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 670.81, ALogP 6, HBA 7, HBD 4, PSA 135.8, QED 0.11
Compound (SMILES): COc1ccc([C@@H](Cc2ccccc2)NC[C@H](O)Cc2ccc(O)c(NS(C)(=O)=O)c2)cc1
InChIKey: ZOPWMEPOXLCRCK-FYYLOGMGSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]iodocyanopindolol from human cloned adrenergic beta-1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 470.59, ALogP 3.25, HBA 6, HBD 4, PSA 107.89, QED 0.32
Compound (SMILES): COc1ccc([C@@H](Cc2ccccc2)NC[C@@H](O)Cc2ccc(O)c(NS(C)(=O)=O)c2)cc1
InChIKey: ZOPWMEPOXLCRCK-JTHBVZDNSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]iodocyanopindolol from human cloned adrenergic beta-2 receptor expressed in CHO cells
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 470.59, ALogP 3.25, HBA 6, HBD 4, PSA 107.89, QED 0.32
Compound (SMILES): CC(C)(Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)NC[C@H](O)COc1cccc2c1C1(CC1)C(=O)N2
InChIKey: WWQNLFHPDNSZMK-FQEVSTJZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta-2 adrenergic receptor expressed in CHO cells assessed as cAMP level
Measurement: EC50 = 35.2 nM (pChEMBL 7.449999809265137)
Descriptors: MW 516.6, ALogP 3.31, HBA 7, HBD 4, PSA 135.8, QED 0.31
Compound (SMILES): COc1ccc([C@@H](Cc2ccccc2)NC[C@H](O)Cc2ccc(O)c(NS(C)(=O)=O)c2)cc1OC
InChIKey: FAPFLIWIGPTUPT-FGZHOGPDSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]iodocyanopindolol from human cloned adrenergic beta-1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 500.62, ALogP 3.26, HBA 7, HBD 4, PSA 117.12, QED 0.28
Compound (SMILES): CC(C)(Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)NC[C@H](O)COc1cccc2c1C1(CCC1)C(=O)N2
InChIKey: JQUOELSYHOYPCB-NRFANRHFSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta-2 adrenergic receptor expressed in CHO cells assessed as cAMP level
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.63, ALogP 3.7, HBA 7, HBD 4, PSA 135.8, QED 0.3
Compound (SMILES): CC(C)(Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)NC[C@H](O)COc1cccc2c1C1(CCCC1)C(=O)N2
InChIKey: QXPQGOYPJBKDKD-QFIPXVFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta-2 adrenergic receptor expressed in CHO cells assessed as cAMP level
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 544.65, ALogP 4.09, HBA 7, HBD 4, PSA 135.8, QED 0.29
Compound (SMILES): CC(C)(Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)NC[C@H](O)COc1cccc2c1C1(CCCCC1)C(=O)N2
InChIKey: GUAOIBYEPJOBMW-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta-2 adrenergic receptor expressed in CHO cells assessed as cAMP level
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 558.68, ALogP 4.48, HBA 7, HBD 4, PSA 135.8, QED 0.27
Compound (SMILES): COc1ccc([C@@H](Cc2ccccc2)NC[C@@H](O)Cc2ccc(O)c(NS(C)(=O)=O)c2)cc1OC
InChIKey: FAPFLIWIGPTUPT-FCHUYYIVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]iodocyanopindolol from human cloned adrenergic beta-2 receptor expressed in CHO cells
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 500.62, ALogP 3.26, HBA 7, HBD 4, PSA 117.12, QED 0.28
Compound (SMILES): COc1ccc([C@H](Cc2ccccc2)NC[C@@H](O)Cc2ccc(O)c(NS(C)(=O)=O)c2)cc1OC
InChIKey: FAPFLIWIGPTUPT-VXKWHMMOSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]iodocyanopindolol from human cloned adrenergic beta-2 receptor expressed in CHO cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 500.62, ALogP 3.26, HBA 7, HBD 4, PSA 117.12, QED 0.28
Compound (SMILES): COc1ccc([C@H](Cc2ccccc2)NC[C@H](O)Cc2ccc(O)c(NS(C)(=O)=O)c2)cc1OC
InChIKey: FAPFLIWIGPTUPT-YADHBBJMSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]iodocyanopindolol from human cloned adrenergic beta-2 receptor expressed in CHO cells
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 500.62, ALogP 3.26, HBA 7, HBD 4, PSA 117.12, QED 0.28
Compound (SMILES): CS(=O)(=O)Nc1cc(C[C@H](O)CN[C@H](Cc2ccccc2)c2ccc(Cl)c(Cl)c2)ccc1O
InChIKey: DUXRICMJEWSVFK-SIKLNZKXSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]iodocyanopindolol from human cloned adrenergic beta-2 receptor expressed in CHO cells
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 509.46, ALogP 4.55, HBA 5, HBD 4, PSA 98.66, QED 0.3
Compound (SMILES): COc1ccc([C@@H](Cc2ccccc2)NC[C@@H](O)Cc2ccc(O)c(NS(C)(=O)=O)c2)cc1O
InChIKey: BYUBXSXRLWKQOA-LEWJYISDSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]iodocyanopindolol from human cloned adrenergic beta-2 receptor expressed in CHO cells
Measurement: Ki = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 486.59, ALogP 2.95, HBA 7, HBD 5, PSA 128.12, QED 0.26
Compound (SMILES): CS(=O)(=O)Nc1cc(C[C@H](O)CN[C@H](Cc2ccccc2)c2ccc(OC(F)F)c(OC(F)F)c2)ccc1O
InChIKey: FELOGKHNKMHLIR-VQTJNVASSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]iodocyanopindolol from human cloned adrenergic beta-2 receptor expressed in CHO cells
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 572.58, ALogP 4.44, HBA 7, HBD 4, PSA 117.12, QED 0.17
Compound (SMILES): CC(C)N1C(=O)C(NC(=O)[C@@H](Cc2ccccc2OC(F)(F)F)NC(=O)OC(C)(C)C)CCc2cccnc21
InChIKey: BPUUWPHEQWHLAX-GFOWMXPYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human sodium channel Nav1.7 by FRET assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 550.58, ALogP 4.29, HBA 6, HBD 2, PSA 109.86, QED 0.53
Compound (SMILES): COc1ccc([C@H](CCc2ccccc2)NC[C@H](O)Cc2ccc(O)c(NS(C)(=O)=O)c2)cc1OC
InChIKey: MXPUBPBHIUDTJX-PKTZIBPZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]iodocyanopindolol from cloned human adrenergic beta-3 receptor expressed in CHO cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 514.64, ALogP 3.65, HBA 7, HBD 4, PSA 117.12, QED 0.26
Compound (SMILES): COc1ccc([C@H](CCc2ccccc2)NC[C@H](O)Cc2ccc(O)c(NS(C)(=O)=O)c2)cc1
InChIKey: YIIOYETUELEIHW-VWNXMTODSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]iodocyanopindolol from human cloned adrenergic beta-1 receptor expressed in CHO cells
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 484.62, ALogP 3.64, HBA 6, HBD 4, PSA 107.89, QED 0.29
Compound (SMILES): COc1cccc([C@H](CCc2ccccc2)NC[C@H](O)Cc2ccc(O)c(NS(C)(=O)=O)c2)c1
InChIKey: YDMLHIJQHJTIRS-VWNXMTODSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]iodocyanopindolol from human cloned adrenergic beta-1 receptor expressed in CHO cells
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 484.62, ALogP 3.64, HBA 6, HBD 4, PSA 107.89, QED 0.29
Compound (SMILES): CS(=O)(=O)Nc1cc(C[C@@H](O)CN[C@@H](CCc2ccccc2)c2ccc(OC(F)F)c(OC(F)F)c2)ccc1O
InChIKey: GRSIQKKNSPHJED-RTWAWAEBSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]iodocyanopindolol from human cloned adrenergic beta-1 receptor expressed in CHO cells
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 586.6, ALogP 4.83, HBA 7, HBD 4, PSA 117.12, QED 0.15
Compound (SMILES): COc1ccc([C@H](CCc2ccccc2Cl)NC[C@H](O)Cc2ccc(O)c(NS(C)(=O)=O)c2)cc1OC
InChIKey: HDLXDLDDNWHJGJ-GGAORHGYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]iodocyanopindolol from human cloned adrenergic beta-1 receptor expressed in CHO cells
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 549.09, ALogP 4.3, HBA 7, HBD 4, PSA 117.12, QED 0.24
Compound (SMILES): COc1ccc([C@H](CCc2cccc(Cl)c2)NC[C@H](O)Cc2ccc(O)c(NS(C)(=O)=O)c2)cc1OC
InChIKey: UBISJHGCXANUDM-PKTZIBPZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]iodocyanopindolol from human cloned adrenergic beta-1 receptor expressed in CHO cells
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 549.09, ALogP 4.3, HBA 7, HBD 4, PSA 117.12, QED 0.24
Compound (SMILES): COc1ccc([C@H](CCc2ccc(Cl)cc2)NC[C@H](O)Cc2ccc(O)c(NS(C)(=O)=O)c2)cc1OC
InChIKey: QJXDPNWALDKJNB-PKTZIBPZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]iodocyanopindolol from human cloned adrenergic beta-1 receptor expressed in CHO cells
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 549.09, ALogP 4.3, HBA 7, HBD 4, PSA 117.12, QED 0.24
Compound (SMILES): N#Cc1ncc2cc(Cc3ccccc3)n(C3CCCCC3)c2n1
InChIKey: CDRBHCLTCQQBPU-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S by fluorescence assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 316.41, ALogP 4.4, HBA 4, HBD 0, PSA 54.5, QED 0.72
Compound (SMILES): N#Cc1ncc2cc(Cc3ccc(Cl)cc3)n(C3CCCCC3)c2n1
InChIKey: CRHQXVGHKNGJCS-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S by fluorescence assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 350.85, ALogP 5.05, HBA 4, HBD 0, PSA 54.5, QED 0.66
Compound (SMILES): N#Cc1ncc2cc(Cc3ccc(-c4ccccc4)cc3)n(C3CCCCC3)c2n1
InChIKey: IWANVJXXUZSRDT-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 392.51, ALogP 6.07, HBA 4, HBD 0, PSA 54.5, QED 0.42
Compound (SMILES): N#Cc1ncc2cc(Cc3ccc(N4CCOCC4)cc3)n(C3CCCCC3)c2n1
InChIKey: QHLNLSSQVYMDRJ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S by fluorescence assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 401.51, ALogP 4.24, HBA 6, HBD 0, PSA 66.97, QED 0.65
Compound (SMILES): CN1CCN(c2ccc(Cc3cc4cnc(C#N)nc4n3C3CCCCC3)cc2)CC1
InChIKey: IBCATTULRMKVPF-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S by fluorescence assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 414.56, ALogP 4.15, HBA 6, HBD 0, PSA 60.98, QED 0.64
Compound (SMILES): CCN(CC)Cc1ccc(Cc2cc3cnc(C#N)nc3n2C2CCCCC2)cc1
InChIKey: GMWDSXUYOQNALT-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 401.56, ALogP 5.24, HBA 5, HBD 0, PSA 57.74, QED 0.54
Compound (SMILES): CN1CCN(Cc2ccc(Cc3cc4cnc(C#N)nc4n3C3CCCCC3)cc2)CC1
InChIKey: OQXYQZMSUBLQAU-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S by fluorescence assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 428.58, ALogP 4.15, HBA 6, HBD 0, PSA 60.98, QED 0.61
Compound (SMILES): CC(C)(C)Cn1c(Cc2ccccc2)cc2cnc(C#N)nc21
InChIKey: MTWFVGHXLPKAPY-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S by fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 304.4, ALogP 3.94, HBA 4, HBD 0, PSA 54.5, QED 0.74
Compound (SMILES): Cc1ccc(Cc2cc3cnc(C#N)nc3n2CC(C)(C)C)cc1
InChIKey: QZUVNJHIOLCKNR-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S by fluorescence assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 318.42, ALogP 4.25, HBA 4, HBD 0, PSA 54.5, QED 0.73
Compound (SMILES): CC(C)(C)Cn1c(Cc2ccc(Cl)cc2)cc2cnc(C#N)nc21
InChIKey: NMPKSVSAPWRTCT-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K by fluorescence assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 338.84, ALogP 4.59, HBA 4, HBD 0, PSA 54.5, QED 0.7
Compound (SMILES): COc1ccc(Cc2cc3cnc(C#N)nc3n2CC(C)(C)C)cc1
InChIKey: OSDDWOIIKLKPAK-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S by fluorescence assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 334.42, ALogP 3.95, HBA 5, HBD 0, PSA 63.73, QED 0.72
Compound (SMILES): CC(C)(C)Cn1c(Cc2ccc(-c3ccc4c(c3)OCO4)cc2)cc2cnc(C#N)nc21
InChIKey: UGMADTABBZTIMU-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 424.5, ALogP 5.34, HBA 6, HBD 0, PSA 72.96, QED 0.44
Compound (SMILES): CN(C)c1ccc(Cc2cc3cnc(C#N)nc3n2CC(C)(C)C)cc1
InChIKey: FGACTRZPSFWJBK-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 347.47, ALogP 4.01, HBA 5, HBD 0, PSA 57.74, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc(Cc2cc3cnc(C#N)nc3n2CC(C)(C)C)cc1
InChIKey: YYHLNGKLSXDOSN-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S by fluorescence assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 361.45, ALogP 3.9, HBA 5, HBD 1, PSA 83.6, QED 0.76
Compound (SMILES): CC(C)(C)Cn1c(Cc2ccc(N3CCOCC3)cc2)cc2cnc(C#N)nc21
InChIKey: SCDKAKLJCQPZPF-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 389.5, ALogP 3.78, HBA 6, HBD 0, PSA 66.97, QED 0.68
Compound (SMILES): CN1CCN(c2ccc(Cc3cc4cnc(C#N)nc4n3CC(C)(C)C)cc2)CC1
InChIKey: VCEFQDXDAGFOMI-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 402.55, ALogP 3.69, HBA 6, HBD 0, PSA 60.98, QED 0.67
Compound (SMILES): CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: XUKUURHRXDUEBC-KAYWLYCHSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Sus scrofa
UniProt: Q1W675
Assay: Inhibition of pig liver microsomal HMG-CoA reductase by colorimetric method
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 558.65, ALogP 6.31, HBA 5, HBD 4, PSA 111.79, QED 0.16
Compound (SMILES): CC(C)(C)Cn1c(Cc2ccc(NS(C)(=O)=O)cc2)cc2cnc(C#N)nc21
InChIKey: WFNRSIKLRUTKMJ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S by fluorescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 397.5, ALogP 3.31, HBA 6, HBD 1, PSA 100.67, QED 0.71
Compound (SMILES): CC(C)(C)Cn1c(Cc2ccc(NS(N)(=O)=O)cc2)cc2cnc(C#N)nc21
InChIKey: VHCVQWXOFAHWRM-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S by fluorescence assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 398.49, ALogP 2.56, HBA 6, HBD 2, PSA 126.69, QED 0.68
Compound (SMILES): Cc1ccc(CNC(=O)c2nn(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)O)c2C(C)C)cc1
InChIKey: LRVVTOGAGAXSRZ-DHIUTWEWSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes using [14C]HMG-CoA as substrate preincubated for 0.5 hrs before substrate addition measured after 0.75 hrs by beta scintillation counting
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 511.59, ALogP 3.89, HBA 6, HBD 4, PSA 124.68, QED 0.29
Compound (SMILES): CC(C)(C)Cn1c(Cc2ccc(NS(=O)(=O)CC(F)(F)F)cc2)cc2cnc(C#N)nc21
InChIKey: SSEVORDVTHEORU-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S by fluorescence assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 465.5, ALogP 4.24, HBA 6, HBD 1, PSA 100.67, QED 0.59
Compound (SMILES): CCN(CC)Cc1ccc(Cc2cc3cnc(C#N)nc3n2CC(C)(C)C)cc1
InChIKey: BEENXQCDTFXZSE-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 389.55, ALogP 4.78, HBA 5, HBD 0, PSA 57.74, QED 0.58
Compound (SMILES): CN1CCN(Cc2ccc(Cc3cc4cnc(C#N)nc4n3CC(C)(C)C)cc2)CC1
InChIKey: HXPGIFNJRCZIFJ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 416.57, ALogP 3.69, HBA 6, HBD 0, PSA 60.98, QED 0.63
Compound (SMILES): CN(C)C(=O)c1ccc(Cc2cc3cnc(C#N)nc3n2CC(C)(C)C)cc1
InChIKey: YWOIUDUWNOIDCL-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 375.48, ALogP 3.64, HBA 5, HBD 0, PSA 74.81, QED 0.7
Compound (SMILES): CC(C)(C)Cn1c(Cc2ccc(-c3ccc4ccccc4c3)cc2)cc2cnc(C#N)nc21
InChIKey: GRQUVURBHNCPFG-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 430.56, ALogP 6.76, HBA 4, HBD 0, PSA 54.5, QED 0.32
Compound (SMILES): CC(C)(C)Cn1c(Cn2ccnc2)cc2cnc(C#N)nc21
InChIKey: TWEMVYLZNFEDGK-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 294.36, ALogP 2.59, HBA 6, HBD 0, PSA 72.32, QED 0.74
Compound (SMILES): CC(C)(C)Cn1c(Cn2cnc(Cl)c2Cl)cc2cnc(C#N)nc21
InChIKey: KHSCSGHOOCDLTL-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 363.25, ALogP 3.9, HBA 6, HBD 0, PSA 72.32, QED 0.71
Compound (SMILES): CC(C)(C)Cn1c(Cn2ccnn2)cc2cnc(C#N)nc21
InChIKey: JVBMXVPZGGUXPV-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 295.35, ALogP 1.99, HBA 7, HBD 0, PSA 85.21, QED 0.74
Compound (SMILES): CC(C)(C)Cn1c(COc2ccncc2)cc2cnc(C#N)nc21
InChIKey: MCTBEZRRBWETKQ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 321.38, ALogP 3.32, HBA 6, HBD 0, PSA 76.62, QED 0.74
Compound (SMILES): CC(C)(C)Cn1c(CN2C(=O)OC(C)(C)C2=O)cc2cnc(C#N)nc21
InChIKey: RHNDYLRFGDUEEI-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 355.4, ALogP 2.61, HBA 7, HBD 0, PSA 101.11, QED 0.84
Compound (SMILES): CC(C)(C)Cn1c(CN2CCN(c3ccc(F)cc3)CC2)cc2cnc(C#N)nc21
InChIKey: WUFHENLACZPAJM-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 406.51, ALogP 3.81, HBA 6, HBD 0, PSA 60.98, QED 0.66
Compound (SMILES): CN1C(=O)NC2(CCN(Cc3cc4cnc(C#N)nc4n3CC(C)(C)C)CC2)C1=O
InChIKey: USHMVOYUHZUPCH-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 409.49, ALogP 1.87, HBA 7, HBD 1, PSA 107.15, QED 0.78
Compound (SMILES): CCCN1CCC2(CC1)NC(=O)N(Cc1cc3cnc(C#N)nc3n1CC(C)(C)C)C2=O
InChIKey: DRKAFUGFRPVJKV-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K by fluorescence assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 437.55, ALogP 2.65, HBA 7, HBD 1, PSA 107.15, QED 0.72
Compound (SMILES): CC(C)(C)Cn1c(CN2C(=O)CC3(CCNCC3)C2=O)cc2cnc(C#N)nc21
InChIKey: GXGLUMCONRSMLM-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 394.48, ALogP 1.98, HBA 7, HBD 1, PSA 103.91, QED 0.8
Compound (SMILES): CC(C)(C)Cn1c(CN2C(=O)C3(CCNCC3)c3cc(F)ccc32)cc2cnc(C#N)nc21
InChIKey: RDHIHRXXXLHRIW-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K by fluorescence assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 446.53, ALogP 3.66, HBA 6, HBD 1, PSA 86.84, QED 0.66