lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1ccc(C(F)(F)F)cc1)OCCCC[C@@H](C)O2
InChIKey: CBAAPWVHONFTKW-RICRHEPGSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set6.   (Class of assay: confirmatory) 
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 724.84, ALogP 6.04, HBA 9, HBD 2, PSA 134.44, QED 0.27
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)S(=O)(=O)c1ccccc1
InChIKey: YMBJCSHUNHBBJI-DWAIMSSFSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 4820 nM (pChEMBL 5.320000171661377)
Descriptors: MW 684.83, ALogP 5.59, HBA 7, HBD 3, PSA 137.51, QED 0.28
Compound (SMILES): CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)O2
InChIKey: NMFHWISFZINRTB-NXMSCROESA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PubChem BioAssay. HTS using DiI-HDL to assay lipid transfer in ldlA[SR-BI] cells Measured in Cell-Based System Using Plate Reader - 2085-01_Inhibitor_Dose_DryPowder_Activity_Set10. (Class of assay: confirmatory) 
Measurement: AC50 = 69580 nM (pChEMBL 4.159999847412109)
Descriptors: MW 567.11, ALogP 3.41, HBA 6, HBD 3, PSA 128.28, QED 0.45
Compound (SMILES): C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)c3ccccc3)ccc2O1
InChIKey: OCOAZZWZFVYNQI-FXRKCPOXSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 13970 nM (pChEMBL 4.860000133514404)
Descriptors: MW 670.68, ALogP 7.17, HBA 6, HBD 2, PSA 91.34, QED 0.26
Compound (SMILES): C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1
InChIKey: VBIHEYQLZSGFAG-HNPLUWAHSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 9390 nM (pChEMBL 5.03000020980835)
Descriptors: MW 666.69, ALogP 4.96, HBA 6, HBD 3, PSA 128.28, QED 0.29
Compound (SMILES): CC.CCCCCCC1CCC/C1=N\NC(N)=S
InChIKey: LLTQKWVJATZBSY-JHGYPSGKSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PubChem BioAssay. HTS using DiI-HDL to assay lipid transfer in ldlA[SR-BI] cells Measured in Cell-Based System Using Plate Reader - 2085-01_Inhibitor_Dose_DryPowder_Activity_Set9. (Class of assay: confirmatory) 
Measurement: AC50 = 7.37 nM (pChEMBL 8.130000114440918)
Descriptors: MW 271.47
Compound (SMILES): Cc1ccc(OC(=O)N(C)C[C@@H]2OCc3ccccc3-c3c(n(C)c4ccccc34)C(=O)N([C@@H](C)CO)C[C@H]2C)cc1
InChIKey: QTCNHWMCPMTVQP-QEGDFHJFSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 569.7, ALogP 5.64, HBA 6, HBD 1, PSA 84.24, QED 0.34
Compound (SMILES): C[C@@H]1CCCCO[C@H](CN(C)Cc2ccc(Cl)c(Cl)c2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)c3ccccc3)ccc2O1
InChIKey: OCOAZZWZFVYNQI-BEAGFIRGSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 8870 nM (pChEMBL 5.050000190734863)
Descriptors: MW 670.68, ALogP 7.17, HBA 6, HBD 2, PSA 91.34, QED 0.26
Compound (SMILES): C[C@@H]1CCCCO[C@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O1
InChIKey: RIWPGCWMYFCJEG-GMNHBYEWSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 734.84, ALogP 6.47, HBA 7, HBD 3, PSA 137.51, QED 0.24
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)OCCCC[C@H](C)O3)cc1
InChIKey: ZBBNPLMVFVREHD-WMVXZGOPSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 719.87, ALogP 6.74, HBA 7, HBD 2, PSA 108.41, QED 0.25
Compound (SMILES): C[C@@H]1CCCCO[C@H](CN(C)Cc2ccc(Cl)c(Cl)c2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O1
InChIKey: RXIJSVCALBVVES-BEAGFIRGSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 706.73, ALogP 6.72, HBA 7, HBD 2, PSA 108.41, QED 0.25
Compound (SMILES): O=C(C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccc(Cl)cc1
InChIKey: RQEGAPRBBMLFLJ-WHTZKJIOSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 5930 nM (pChEMBL 5.230000019073486)
Descriptors: MW 561.03, ALogP 3.98, HBA 6, HBD 3, PSA 113.96, QED 0.38
Compound (SMILES): C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3F)cc2O[C@H]1CN(C)CC1CCOCC1
InChIKey: WFHCWVTWIFSLHF-WENCSYSZSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 10320 nM (pChEMBL 4.989999771118164)
Descriptors: MW 544.69, ALogP 3.35, HBA 6, HBD 1, PSA 79.31, QED 0.56
Compound (SMILES): NC1(N2SC(S)=C3CCCC=C32)CCCCC1
InChIKey: AQXILPRHZTYRIE-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 12060 nM (pChEMBL 4.920000076293945)
Descriptors: MW 268.45, ALogP 3.78, HBA 4, HBD 2, PSA 29.26, QED 0.56
Compound (SMILES): C[C@@H]1CCCCO[C@H](CN(C)Cc2ccc(C(F)(F)F)cc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O1
InChIKey: QMCFBRPLMVFDBX-BEAGFIRGSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 6820 nM (pChEMBL 5.170000076293945)
Descriptors: MW 740.28, ALogP 7.09, HBA 7, HBD 2, PSA 108.41, QED 0.24
Compound (SMILES): C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccc(F)cc3)ccc2O[C@H]1CN(C)Cc1ccc(Cl)c(Cl)c1
InChIKey: DWBBIMOOPOSMMP-IKDMDFKBSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 5720 nM (pChEMBL 5.239999771118164)
Descriptors: MW 617.55, ALogP 6.06, HBA 5, HBD 3, PSA 94.14, QED 0.29
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)OCCCC[C@@H](C)O3)cc1
InChIKey: ZBBNPLMVFVREHD-FCSDHKMCSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 5570 nM (pChEMBL 5.25)
Descriptors: MW 719.87, ALogP 6.74, HBA 7, HBD 2, PSA 108.41, QED 0.25
Compound (SMILES): CCCNC(=O)N1[C@H](C#N)[C@H](c2ccc(C#Cc3cccc(F)c3)cc2)[C@H]1CO
InChIKey: DECVPFAWLCQCPS-VSKRKVRLSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant human DHODH
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 391.45, ALogP 3, HBA 3, HBD 2, PSA 76.36, QED 0.79
Compound (SMILES): C[C@@H]1CCCCO[C@H](CN(C)Cc2ccc(Cl)c(Cl)c2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2O1
InChIKey: QWTHGLUFUCUWTA-JALBGMRZSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 11170 nM (pChEMBL 4.949999809265137)
Descriptors: MW 684.71, ALogP 7.1, HBA 6, HBD 2, PSA 91.34, QED 0.25
Compound (SMILES): Cc1cccc(-c2ccc([C@H]3[C@H](CO)N4CCCCN(S(=O)(=O)c5ccccc5C)C[C@@H]34)cc2)c1
InChIKey: YRONVPSRGAJUBK-HPUNYJORSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 11360 nM (pChEMBL 4.949999809265137)
Descriptors: MW 490.67, ALogP 4.58, HBA 4, HBD 1, PSA 60.85, QED 0.57
Compound (SMILES): CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)O2
InChIKey: NMFHWISFZINRTB-RHGYRFJNSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PubChem BioAssay. HTS using DiI-HDL to assay lipid transfer in ldlA[SR-BI] cells Measured in Cell-Based System Using Plate Reader - 2085-01_Inhibitor_Dose_DryPowder_Activity_Set10. (Class of assay: confirmatory) 
Measurement: AC50 = 57410 nM (pChEMBL 4.239999771118164)
Descriptors: MW 567.11, ALogP 3.41, HBA 6, HBD 3, PSA 128.28, QED 0.45
Compound (SMILES): CCOC(=O)N[C@@H](Cc1cccnc1)C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1Cl.O=C(O)C(F)(F)F
InChIKey: FXKGBQXSWNCJAQ-GUTACTQSSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 3157 nM (pChEMBL 5.5)
Descriptors: MW 472.97, ALogP 2.74, HBA 5, HBD 2, PSA 100.63, QED 0.58
Compound (SMILES): C[C@@H]1CN([C@H](C)CN(C)C)C(=O)c2cc(NC(=O)Cc3cn(C)c4ccccc34)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: MIZPSDDIQOSQOK-PYAKLNENSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PubChem BioAssay. HDL Counter Assay: 3/24 Cytotox Measured in Cell-Based System Using Plate Reader - 2085-02_Inhibitor_Dose_DryPowder_Activity_Set6. (Class of assay: confirmatory) 
Measurement: AC50 = 15340 nM (pChEMBL 4.809999942779541)
Descriptors: MW 680.27, ALogP 5.12, HBA 7, HBD 1, PSA 104.19, QED 0.25
Compound (SMILES): COc1ccc(/C=c2/sc3n(c2=O)C(c2ccccc2OC)C2=C(N=3)c3ccccc3CC2)cc1O
InChIKey: GTSVVXUFFMUAPV-PCLIKHOPSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 496.59, ALogP 4.04, HBA 7, HBD 1, PSA 73.05, QED 0.46
Compound (SMILES): CCCCNC(=O)c1cc(-c2ccccc2)sc1N
InChIKey: QWWMJRJCSZMXHZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Competitive inhibition of human 15-LOX-1 assessed as reduction in conversion of linoleic acid to 13(S)-HpODE incubated for 10 mins followed by linoleic acid addition by Lineweaver-Burk plot analysis
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 274.39, ALogP 3.53, HBA 3, HBD 2, PSA 55.12, QED 0.82
Compound (SMILES): C[C@@H]1CCCCO[C@H](CN(C)Cc2ccc(C(F)(F)F)cc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cccs3)ccc2O1
InChIKey: LGFCYAUQAJYOOY-GTEDWBNGSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 11540 nM (pChEMBL 4.940000057220459)
Descriptors: MW 711.87, ALogP 6.5, HBA 8, HBD 2, PSA 108.41, QED 0.26
Compound (SMILES): CCCCCCCCN1C(=O)[C@@H](CC(=O)NCCc2ccccc2OC)C[C@@]2(C(=O)OC)C1=C[C@H](C1CCCC1)O[C@@H]2C
InChIKey: DFWJZSSFEOTGFR-LYWOIBKFSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 3222 nM (pChEMBL 5.489999771118164)
Descriptors: MW 596.81, ALogP 5.97, HBA 6, HBD 1, PSA 94.17, QED 0.2
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc2ccc(C(F)(F)F)cc2)OCCCC[C@H](C)O3)cc1
InChIKey: LFZLAWVTNRSJHJ-HJBDBDOVSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 9510 nM (pChEMBL 5.019999980926514)
Descriptors: MW 735.87, ALogP 6.44, HBA 8, HBD 2, PSA 117.64, QED 0.24
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1Cl
InChIKey: DLGLYNFXMPAUDA-VXKWHMMOSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 753.64 nM (pChEMBL 6.119999885559082)
Descriptors: MW 455.99, ALogP 3.44, HBA 3, HBD 2, PSA 78.51, QED 0.64
Compound (SMILES): C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O1
InChIKey: JUEHVKXRGUAEIX-HOPFVHLTSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 753.69, ALogP 8.58, HBA 6, HBD 3, PSA 103.37, QED 0.21
Compound (SMILES): O=C(N[C@@H](Cc1cccnc1)C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1Cl)C1CC1.O=C(O)C(F)(F)F
InChIKey: HWNXBUSYZFSRHR-VROPFNGYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 > 9977 nM (pChEMBL 5.000999927520752)
Descriptors: MW 468.99, ALogP 2.52, HBA 4, HBD 2, PSA 91.4, QED 0.59
Compound (SMILES): O=C(C[C@@H]1C=C[C@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1)NCCc1ccccc1
InChIKey: KFSLXABHENFSRM-PCCBWWKXSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 4798 nM (pChEMBL 5.320000171661377)
Descriptors: MW 409.49, ALogP 1.17, HBA 5, HBD 3, PSA 100.55, QED 0.54
Compound (SMILES): CC(C)[C@H](NC(=O)C1CC1)C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1Cl
InChIKey: NVSUMWQFZLTACH-OALUTQOASA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 3027 nM (pChEMBL 5.519999980926514)
Descriptors: MW 419.95, ALogP 2.54, HBA 3, HBD 2, PSA 78.51, QED 0.68
Compound (SMILES): COc1cccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NCCc2ccccc2Cl)C2CCCCC2)c1
InChIKey: YDRQWUMLHHXGJM-UIOOFZCWSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 6715 nM (pChEMBL 5.170000076293945)
Descriptors: MW 526.08, ALogP 4.38, HBA 4, HBD 2, PSA 87.74, QED 0.51
Compound (SMILES): O=[N+]([O-])c1ccc(-c2ccc(/C=N/c3cccc4ccccc34)o2)cc1
InChIKey: FRPJYXDTYRRNMG-HYARGMPZSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 342.35, ALogP 5.76, HBA 4, HBD 0, PSA 68.64, QED 0.27
Compound (SMILES): O=C(NCCc1ccccc1Cl)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)N1CCOCC1)C1CCCCC1
InChIKey: YNNMVTLJQCRCIA-GOTSBHOMSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 5363 nM (pChEMBL 5.269999980926514)
Descriptors: MW 505.06, ALogP 2.98, HBA 4, HBD 2, PSA 90.98, QED 0.6
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Cc3cn(C)c4ccccc34)ccc2O[C@H]1CN(C)Cc1ccc(Cl)c(Cl)c1
InChIKey: WSWWOBQXWOAKQJ-FLGDYYPQSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PubChem BioAssay. HDL Counter Assay: 3/24 Cytotox Measured in Cell-Based System Using Plate Reader - 2085-02_Inhibitor_Dose_DryPowder_Activity_Set6. (Class of assay: confirmatory) 
Measurement: AC50 = 59740 nM (pChEMBL 4.21999979019165)
Descriptors: MW 637.61, ALogP 6.02, HBA 6, HBD 2, PSA 87.04, QED 0.23
Compound (SMILES): CN1c2ccccc2C(NCCCCCCC(=O)[O-])c2ccc(Cl)cc2S1(=O)=O.[Na+]
InChIKey: ZLBSUOGMZDXYKE-UHFFFAOYSA-M
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of human PXR expressed in human HepG2 (DPX-2) cells after 24 hrs by luciferase reporter gene based luminescent analysis
Measurement: EC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 436.96, ALogP 4.19, HBA 4, HBD 2, PSA 86.71, QED 0.61
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)cc2)CC1
InChIKey: ZHFXMKLWVVBJRC-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PubChem BioAssay. HTS using DiI-HDL to assay lipid transfer in ldlA[SR-BI] cells Measured in Cell-Based System Using Plate Reader - 2085-01_Inhibitor_Dose_DryPowder_Activity_Set10. (Class of assay: confirmatory) 
Measurement: AC50 = 953 nM (pChEMBL 6.019999980926514)
Descriptors: MW 460.92, ALogP 4.56, HBA 6, HBD 1, PSA 105.02, QED 0.53
Compound (SMILES): COc1ccc(-c2c(C)nn3c(C(F)(F)F)cc(C)nc23)cc1
InChIKey: KEULBIUOYVYXRG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70579
Assay: Positive allosteric modulation of rat mGlu8 receptor expressed in HEK cells co-expressing Galphai5 assessed as increase in glutamate-induced calcium flux incubated for 142 secs followed by glutamate addition measured after 120 secs by Fluo4-AM dye based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.3, ALogP 4.04, HBA 4, HBD 0, PSA 39.42, QED 0.71
Compound (SMILES): C[C@H]1CCCCO[C@H](CN(C)Cc2ccc(C(F)(F)F)cc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)c3ccccc3)ccc2O1
InChIKey: KVYNYDNSHYPGTF-CBUCOWSNSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 8950 nM (pChEMBL 5.050000190734863)
Descriptors: MW 669.79, ALogP 6.89, HBA 6, HBD 2, PSA 91.34, QED 0.27
Compound (SMILES): O=C(N[C@@H](Cc1cccnc1)C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1Cl)C1CCCC1.O=C(O)C(F)(F)F
InChIKey: MWVDHMSQGCFPAP-UKOKCHKQSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 2909 nM (pChEMBL 5.539999961853027)
Descriptors: MW 497.04, ALogP 3.3, HBA 4, HBD 2, PSA 91.4, QED 0.56
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1Cl
InChIKey: NKERWEVZLHIASC-KYTVRQNUSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PubChem BioAssay. HTS using DiI-HDL to assay lipid transfer in ldlA[SR-BI] cells Measured in Cell-Based System Using Plate Reader - 2085-01_Inhibitor_Dose_DryPowder_Activity_Set10. (Class of assay: confirmatory) 
Measurement: AC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 592.16, ALogP 4.4, HBA 6, HBD 2, PSA 116.25, QED 0.47
Compound (SMILES): CC(=O)Nc1ccc(Cl)c(C(=O)Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)c1
InChIKey: VOGZWCLTPYTORQ-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PubChem BioAssay. HTS using DiI-HDL to assay lipid transfer in ldlA[SR-BI] cells Measured in Cell-Based System Using Plate Reader - 2085-01_Inhibitor_Dose_DryPowder_Activity_Set10. (Class of assay: confirmatory) 
Measurement: AC50 = 4.02 nM (pChEMBL 8.399999618530273)
Descriptors: MW 472.97, ALogP 4.61, HBA 5, HBD 2, PSA 90.98, QED 0.68
Compound (SMILES): Cc1ccccc1-c1nnc2n1N=C(c1ccc(O)c(O)c1)CS2
InChIKey: STOFVIDUHNVWMY-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 67554 nM (pChEMBL 4.170000076293945)
Descriptors: MW 338.39, ALogP 3.02, HBA 7, HBD 2, PSA 83.53, QED 0.7
Compound (SMILES): CC.CCCCCCC1CCC/C1=N\NC(N)=S
InChIKey: LLTQKWVJATZBSY-JHGYPSGKSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PubChem BioAssay. HTS using DiI-HDL to assay lipid transfer in ldlA[SR-BI] cells Measured in Cell-Based System Using Plate Reader - 2085-01_Inhibitor_Dose_DryPowder_Activity_Set10. (Class of assay: confirmatory) 
Measurement: AC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 271.47
Compound (SMILES): COc1ccc(/C=c2/sc3n(c2=O)C(c2ccccc2OC)C2=C(N=3)c3ccccc3CC2)cc1O
InChIKey: GTSVVXUFFMUAPV-PCLIKHOPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 496.59, ALogP 4.04, HBA 7, HBD 1, PSA 73.05, QED 0.46
Compound (SMILES): C[C@@H]1CCCCO[C@H](CN(C)Cc2ccc(C(F)(F)F)cc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cccs3)ccc2O1
InChIKey: LGFCYAUQAJYOOY-GTEDWBNGSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. PAX8: PAX8-dependent cytotoxicity Measured in Cell-Based System Using Plate Reader - 7054-06_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 711.87, ALogP 6.5, HBA 8, HBD 2, PSA 108.41, QED 0.26
Compound (SMILES): O=[N+]([O-])c1ccc(-c2ccc(/C=N/c3cccc4ccccc34)o2)cc1
InChIKey: FRPJYXDTYRRNMG-HYARGMPZSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 342.35, ALogP 5.76, HBA 4, HBD 0, PSA 68.64, QED 0.27
Compound (SMILES): CN1c2ccccc2C(NCCCCCCC(=O)[O-])c2ccc(Cl)cc2S1(=O)=O.[Na+]
InChIKey: ZLBSUOGMZDXYKE-UHFFFAOYSA-M
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of human PXR expressed in human HepG2 (DPX-2) cells assessed as induction of CYP3A4 after 24 hrs by luminescent analysis
Measurement: EC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 436.96, ALogP 4.19, HBA 4, HBD 2, PSA 86.71, QED 0.61
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)cc2)CC1
InChIKey: ZHFXMKLWVVBJRC-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PubChem BioAssay. HDL Counter Assay: 3/24 Cytotox Measured in Cell-Based System Using Plate Reader - 2085-02_Inhibitor_Dose_DryPowder_Activity_Set6. (Class of assay: confirmatory) 
Measurement: AC50 = 68960 nM (pChEMBL 4.159999847412109)
Descriptors: MW 460.92, ALogP 4.56, HBA 6, HBD 1, PSA 105.02, QED 0.53
Compound (SMILES): COc1ccc(-c2c(C)nn3c(C(F)(F)F)cc(C)nc23)cc1
InChIKey: KEULBIUOYVYXRG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium mobilization incubated for 142 secs followed by glutamate addition measured after 120 secs by Fluo4-AM dye based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.3, ALogP 4.04, HBA 4, HBD 0, PSA 39.42, QED 0.71
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1Cl
InChIKey: NKERWEVZLHIASC-KYTVRQNUSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-B1 overexpressed in CHO cells assessed as inhibition of transfer of the fluorescent lipid DiI from HDL particles to cells after 3 hrs
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 592.16, ALogP 4.4, HBA 6, HBD 2, PSA 116.25, QED 0.47
Compound (SMILES): CC.CCCCCCC1CCC/C1=N\NC(N)=S
InChIKey: LLTQKWVJATZBSY-JHGYPSGKSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PubChem BioAssay. HDL Counter Assay: 3/24 Cytotox Measured in Cell-Based System Using Plate Reader - 2085-02_Inhibitor_Dose_DryPowder_Activity_Set6. (Class of assay: confirmatory) 
Measurement: AC50 = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 271.47
Compound (SMILES): COc1ccc(/C=c2/sc3n(c2=O)C(c2ccccc2OC)C2=C(N=3)c3ccccc3CC2)cc1O
InChIKey: GTSVVXUFFMUAPV-PCLIKHOPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 496.59, ALogP 4.04, HBA 7, HBD 1, PSA 73.05, QED 0.46
Compound (SMILES): O=[N+]([O-])c1ccc(-c2ccc(/C=N/c3cccc4ccccc34)o2)cc1
InChIKey: FRPJYXDTYRRNMG-HYARGMPZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 342.35, ALogP 5.76, HBA 4, HBD 0, PSA 68.64, QED 0.27
Compound (SMILES): CN1c2ccccc2C(NCCCCCCC(=O)[O-])c2ccc(Cl)cc2S1(=O)=O.[Na+]
InChIKey: ZLBSUOGMZDXYKE-UHFFFAOYSA-M
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Competitive binding affinity to human PXR LBD (111 to 434) by TR-FRET assay
Measurement: EC50 = 39800 nM (pChEMBL 4.400000095367432)
Descriptors: MW 436.96, ALogP 4.19, HBA 4, HBD 2, PSA 86.71, QED 0.61
Compound (SMILES): COc1ccc(-c2c(C)nn3c(C(F)(F)F)cc(C)nc23)cc1
InChIKey: KEULBIUOYVYXRG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 15 mins followed by NADPH addition measured after 8 mins by LC-MS/MS analysis
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 321.3, ALogP 4.04, HBA 4, HBD 0, PSA 39.42, QED 0.71
Compound (SMILES): COc1ccc(/C=c2/sc3n(c2=O)C(c2ccccc2OC)C2=C(N=3)c3ccccc3CC2)cc1O
InChIKey: GTSVVXUFFMUAPV-PCLIKHOPSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 496.59, ALogP 4.04, HBA 7, HBD 1, PSA 73.05, QED 0.46
Compound (SMILES): O=[N+]([O-])c1ccc(-c2ccc(/C=N/c3cccc4ccccc34)o2)cc1
InChIKey: FRPJYXDTYRRNMG-HYARGMPZSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 342.35, ALogP 5.76, HBA 4, HBD 0, PSA 68.64, QED 0.27
Compound (SMILES): COc1ccc(-c2c(C)nn3c(C(F)(F)F)cc(C)nc23)cc1
InChIKey: KEULBIUOYVYXRG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 15 mins followed by NADPH addition measured after 8 mins by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 321.3, ALogP 4.04, HBA 4, HBD 0, PSA 39.42, QED 0.71
Compound (SMILES): COc1ccc(/C=c2/sc3n(c2=O)C(c2ccccc2OC)C2=C(N=3)c3ccccc3CC2)cc1O
InChIKey: GTSVVXUFFMUAPV-PCLIKHOPSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 496.59, ALogP 4.04, HBA 7, HBD 1, PSA 73.05, QED 0.46
Compound (SMILES): O=[N+]([O-])c1ccc(-c2ccc(/C=N/c3cccc4ccccc34)o2)cc1
InChIKey: FRPJYXDTYRRNMG-HYARGMPZSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 342.35, ALogP 5.76, HBA 4, HBD 0, PSA 68.64, QED 0.27
Compound (SMILES): COc1ccc(-c2c(C)nn3c(C(F)(F)F)cc(C)nc23)cc1
InChIKey: KEULBIUOYVYXRG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 15 mins followed by NADPH addition measured after 8 mins by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 321.3, ALogP 4.04, HBA 4, HBD 0, PSA 39.42, QED 0.71
Compound (SMILES): O=[N+]([O-])c1ccc(-c2ccc(/C=N/c3cccc4ccccc34)o2)cc1
InChIKey: FRPJYXDTYRRNMG-HYARGMPZSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQA3
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay for inhibitors of the fructose-bisphosphate aldolase (FBA) of M. tuberculosis. (Class of assay: confirmatory) 
Measurement: IC50 = 8146 nM (pChEMBL 5.090000152587891)
Descriptors: MW 342.35, ALogP 5.76, HBA 4, HBD 0, PSA 68.64, QED 0.27
Compound (SMILES): COc1ccc(-c2c(C)nn3c(C(F)(F)F)cc(C)nc23)cc1
InChIKey: KEULBIUOYVYXRG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 15 mins followed by NADPH addition measured after 8 mins by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 321.3, ALogP 4.04, HBA 4, HBD 0, PSA 39.42, QED 0.71
Compound (SMILES): COc1ccc(-c2c(C)nn3c(C(F)(F)F)cc(C)nc23)cc1
InChIKey: KEULBIUOYVYXRG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Positive allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galphai5 assessed as increase in glutamate-induced calcium flux incubated for 142 secs followed by glutamate addition measured after 120 secs by Fluo4-AM dye based fluorescence assay
Measurement: EC50 = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 321.3, ALogP 4.04, HBA 4, HBD 0, PSA 39.42, QED 0.71
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1ccc(-c2cccs2)cc1
InChIKey: CBDRATZBWBLMRC-REHUZNOOSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 540.69, ALogP 3.7, HBA 8, HBD 2, PSA 112.82, QED 0.49
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(Cc3cccc4ccccc34)CC2)c1
InChIKey: ACBVDXJTFPILEW-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 390.56, ALogP 4.37, HBA 3, HBD 1, PSA 31.4, QED 0.67
Compound (SMILES): COc1ccnc(NC(=S)N2CCN(c3cccc(C(F)(F)F)n3)CC2)c1
InChIKey: JUHWHFPVYJJVMQ-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 397.43, ALogP 3.02, HBA 5, HBD 1, PSA 53.52, QED 0.8
Compound (SMILES): Cc1cccc(C)c1NC(=O)C(c1ccnc2ccccc12)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: BIUJNTWIIOCQHK-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of Hepatocyte nuclear factor 4 (HNF4) dimerization. (Class of assay: confirmatory) 
Measurement: IC50  3641 nM (pChEMBL 5.439000129699707)
Descriptors: MW 500.56, ALogP 6.05, HBA 6, HBD 1, PSA 90.02, QED 0.31
Compound (SMILES): O=C(NC1CCCCC1)c1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1
InChIKey: LVUJZZWIVZDLOR-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, compounds from Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 419.58, ALogP 6.15, HBA 5, HBD 1, PSA 54.88, QED 0.43
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3ccc(Cl)cc3[S+](C)(=O)[O-])CC2)c1
InChIKey: RYIHTAKKZUNFBV-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 439.01, ALogP 3.49, HBA 5, HBD 1, PSA 71.53, QED 0.58
Compound (SMILES): CC(C)(C)NC(=O)C(c1cc2ccccc2o1)n1c(-c2ccc(-c3ccccc3)cc2)nc2ccccc21
InChIKey: TZZMXEBNOJXGSI-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: EC50 > 67615 nM (pChEMBL 4.170000076293945)
Descriptors: MW 499.61, ALogP 7.62, HBA 4, HBD 1, PSA 60.06, QED 0.27
Compound (SMILES): Cc1cc(C)n(-c2ccc(C(=O)N3CCN(S(=O)(=O)c4ccc(Br)cc4Cl)CC3)cc2)n1
InChIKey: SKBKMGJRBWFMEF-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 537.87, ALogP 4.05, HBA 5, HBD 0, PSA 75.51, QED 0.5
Compound (SMILES): C=CCO/C(O)=C1\C(C)=NC(SCC(=O)N(CC)CC)=C(C#N)C1c1ccco1
InChIKey: CLOIPMXPHOLNQB-DYTRJAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.52, ALogP 4.15, HBA 7, HBD 1, PSA 99.06, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)OCCCC[C@@H](C)O3)cc1
InChIKey: RFHYGNYQOWNNBL-LFINAOHFSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. SA5-Pax8: Cytotoxicity IOSE-T80 Measured in Cell-Based System Using Plate Reader - 7054-07_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 6540 nM (pChEMBL 5.179999828338623)
Descriptors: MW 736.76, ALogP 6.73, HBA 8, HBD 2, PSA 117.64, QED 0.24
Compound (SMILES): Cc1nc2cc(-c3ccc(F)cc3)nn2c(N2CCN(C(=O)c3ccco3)CC2)c1C
InChIKey: MCHKLISZOANECM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCB1 screen, ABCG2 counter-screen. Follow-up assay..   (Class of assay: confirmatory) 
Measurement: EC50 = 0.9231 nM (pChEMBL 9.039999961853027)
Descriptors: MW 419.46, ALogP 3.71, HBA 6, HBD 0, PSA 66.88, QED 0.51
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3ccc([N+](=O)[O-])c4cccnc34)CC2)c1
InChIKey: RNOQNLMXTADWSS-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 422.51, ALogP 3.67, HBA 6, HBD 1, PSA 87.43, QED 0.39
Compound (SMILES): COc1ccc(CNc2nc(-c3ccccn3)nnc2-c2ccccc2)cc1
InChIKey: YOVHNTUSXOLMEB-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Activation of human HIF1alpha expressed in DFX-induced human U2OS cells incubated for 30 mins prior to DFX-induction measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 4740 nM (pChEMBL 5.320000171661377)
Descriptors: MW 369.43, ALogP 4.22, HBA 6, HBD 1, PSA 72.82, QED 0.55
Compound (SMILES): O=C(NC1CCCCC1)C(C1CC1)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: CKIQQLGLRVDQDE-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of Hepatocyte nuclear factor 4 (HNF4) dimerization. (Class of assay: confirmatory) 
Measurement: IC50  2173 nM (pChEMBL 5.663000106811523)
Descriptors: MW 391.47, ALogP 4.06, HBA 5, HBD 1, PSA 77.13, QED 0.71