lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1NC(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4cccc(C)c4)cc3)[C@H]2C1
InChIKey: LRWWXLKKHDRYIO-LSMIHOHGSA-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 = 14610 nM (pChEMBL 4.829999923706055)
Descriptors: MW 485.63, ALogP 5.13, HBA 4, HBD 2, PSA 65.04, QED 0.53
Compound (SMILES): COc1ccc(NC(=O)N2C[C@@H]3N[C@H](C2)[C@@H]3c2ccc(-c3ccc(OC)cc3)cc2)cc1
InChIKey: MGEWEUBJNCOWQJ-LNWKWYTESA-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 = 13680 nM (pChEMBL 4.860000133514404)
Descriptors: MW 429.52, ALogP 4.34, HBA 4, HBD 2, PSA 62.83, QED 0.63
Compound (SMILES): C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)Cc1ccc(C(F)(F)F)cc1
InChIKey: KTOLAWMRFLMANX-PNCWTNKOSA-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 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 683.81, ALogP 6.81, HBA 6, HBD 2, PSA 91.34, QED 0.26
Compound (SMILES): O=C(Nc1ccc(F)cc1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(-c4cccc(F)c4)cc3)[C@@H]2C1
InChIKey: XEDUWHKTEWQBCW-QKDODKLFSA-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 = 21330 nM (pChEMBL 4.670000076293945)
Descriptors: MW 477.56, ALogP 5.09, HBA 3, HBD 2, PSA 55.81, QED 0.55
Compound (SMILES): C[C@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2ccccc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O1
InChIKey: ZUCJYVPDHBVELS-GHTOCUPCSA-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 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 734.84, ALogP 6.47, HBA 7, HBD 3, PSA 137.51, QED 0.24
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(C(F)(F)F)cc2)OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccccc3)cc2C1=O
InChIKey: VEYXNSARLJIJRR-FBTROWELSA-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 = 8440 nM (pChEMBL 5.070000171661377)
Descriptors: MW 684.8, ALogP 7.28, HBA 6, HBD 3, PSA 103.37, QED 0.23
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccnc(N3CCOCC3)c2)OCc2cnnn2CCCC1=O
InChIKey: RIHXBZGHHXCGPP-MIZPHKNDSA-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 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 544.66, ALogP 1.2, HBA 10, HBD 2, PSA 138.18, QED 0.55
Compound (SMILES): COc1cccc(C#Cc2ccc([C@H]3[C@@H](CO)N(C(=O)C4CCCC4)[C@H]3C#N)cc2)c1
InChIKey: NZRLAZMLSBIGNN-ISJGIBHGSA-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 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 414.51, ALogP 3.46, HBA 4, HBD 1, PSA 73.56, QED 0.78
Compound (SMILES): C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1
InChIKey: MURCZWOVERITEN-XIWHWFKQSA-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 = 15720 nM (pChEMBL 4.800000190734863)
Descriptors: MW 629.78, ALogP 5.63, HBA 7, HBD 2, PSA 108.41, QED 0.22
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-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 = 7950 nM (pChEMBL 5.099999904632568)
Descriptors: MW 706.73, ALogP 6.72, HBA 7, HBD 2, PSA 108.41, QED 0.25
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C1=O
InChIKey: UFTUBZJHXRESLK-MEEIBLSFSA-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 = 15560 nM (pChEMBL 4.809999942779541)
Descriptors: MW 724.72, ALogP 6.86, HBA 7, HBD 2, PSA 108.41, QED 0.25
Compound (SMILES): O=C(N[C@H](C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1Cl)c1ccccc1)c1cccs1
InChIKey: ARMMQBVRSSCQPV-GMAHTHKFSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 13846 nM (pChEMBL 4.860000133514404)
Descriptors: MW 496.03, ALogP 4.22, HBA 4, HBD 2, PSA 78.51, QED 0.49
Compound (SMILES): COC(=O)[C@@]12C[C@@H](CC(=O)N3CCN(C(=O)c4ccco4)CC3)C(=O)N(Cc3ccccc3)C1=CCC(C)(C)C2
InChIKey: AUAYPEJVMAJZFW-SLGOVJDISA-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 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 547.65, ALogP 3.87, HBA 6, HBD 0, PSA 100.37, QED 0.51
Compound (SMILES): C[C@H]1CCCCO[C@H](CN(C)C(=O)C2CCCCC2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O1
InChIKey: YKSLXRUXKLNNEB-DXCNDIKUSA-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 = 11510 nM (pChEMBL 4.940000057220459)
Descriptors: MW 692.32, ALogP 5.98, HBA 7, HBD 2, PSA 125.48, QED 0.35
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-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 = 9620 nM (pChEMBL 5.019999980926514)
Descriptors: MW 735.87, ALogP 6.44, HBA 8, HBD 2, PSA 117.64, QED 0.24
Compound (SMILES): COc1ccccc1C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1cccnc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O
InChIKey: AWBBMFXXCINDIY-VDWGHMIBSA-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 = 8980 nM (pChEMBL 5.050000190734863)
Descriptors: MW 549.69, ALogP 3.39, HBA 7, HBD 1, PSA 92.2, QED 0.45
Compound (SMILES): O=C(Nc1cccc(F)c1)N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2cccc(Cl)c2)O[C@@H]1CO
InChIKey: FXPAFMKRDBMTQM-DFQSSKMNSA-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 = 42730 nM (pChEMBL 4.369999885559082)
Descriptors: MW 485.97, ALogP 2.88, HBA 5, HBD 4, PSA 116.76, QED 0.46
Compound (SMILES): C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@@H]1CN(C)S(=O)(=O)c1cccs1
InChIKey: UMUMDIXYWKRRCG-KGVIQGDOSA-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 = 69490 nM (pChEMBL 4.159999847412109)
Descriptors: MW 558.68, ALogP 2.94, HBA 8, HBD 2, PSA 129.14, QED 0.43
Compound (SMILES): O=C(NCCc1csc(-c2ccc(F)cc2)n1)c1ccco1
InChIKey: BPXPVJOELQTTBT-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.36, ALogP 3.51, HBA 4, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)C[C@@H]2OCCCC[C@H](C)Oc3ccc(NS(=O)(=O)c4ccccc4)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1
InChIKey: ZALHBQYLEWTERP-GHVZQYPWSA-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 = 5150 nM (pChEMBL 5.289999961853027)
Descriptors: MW 717.91, ALogP 4.61, HBA 9, HBD 2, PSA 151.78, QED 0.31
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@H](CN(C)CC2CCCCC2)OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccccc3)cc2C1=O
InChIKey: UPYOMULBLKVBBL-JPWDMULGSA-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 = 14220 nM (pChEMBL 4.849999904632568)
Descriptors: MW 622.85, ALogP 6.64, HBA 6, HBD 3, PSA 103.37, QED 0.31
Compound (SMILES): CN1c2ccc(C3=CCCCC3)cc2[C@H]2[C@H](CCN2C(=O)NC2CCCCC2)[C@@H]1CO
InChIKey: NWRPOEUPEYKEEP-IEZKXTBUSA-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 = 12340 nM (pChEMBL 4.909999847412109)
Descriptors: MW 423.6, ALogP 4.86, HBA 3, HBD 2, PSA 55.81, QED 0.73
Compound (SMILES): O=C(C1CCCC1)N1CC[C@@H]2[C@H](CO)Nc3ccc(C4=CCCCC4)cc3[C@@H]21
InChIKey: MBOUMWGNLQBXQR-WTIAFYNJSA-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 = 12740 nM (pChEMBL 4.889999866485596)
Descriptors: MW 380.53, ALogP 4.51, HBA 3, HBD 2, PSA 52.57, QED 0.81
Compound (SMILES): O=C(c1ccccc1F)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#Cc4ccc(F)cc4)cc3)[C@@H]2C1
InChIKey: VOZXNDXDSGOSOS-KLJDGLGGSA-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 = 5770 nM (pChEMBL 5.239999771118164)
Descriptors: MW 472.49, ALogP 3.18, HBA 3, HBD 1, PSA 60.85, QED 0.6
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc2ccc(C(F)(F)F)cc2)O3)cc1
InChIKey: MMCQQUXWRQHPLM-DGIFUFQNSA-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 = 6770 nM (pChEMBL 5.170000076293945)
Descriptors: MW 649.73, ALogP 4.8, HBA 7, HBD 2, PSA 108.41, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)OCCCC[C@@H](C)O3)cc1
InChIKey: ZETMRDHMCISLLD-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 = 9960 nM (pChEMBL 5)
Descriptors: MW 764.86, ALogP 6.47, HBA 8, HBD 3, PSA 146.74, QED 0.22
Compound (SMILES): CC(C)[C@H](NC(=O)CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1Cl
InChIKey: FCFDPSCKFGQQDP-GMAHTHKFSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 4004 nM (pChEMBL 5.400000095367432)
Descriptors: MW 462.03, ALogP 3.71, HBA 3, HBD 2, PSA 78.51, QED 0.59
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)NC(=O)C2(C)CCN2C(=O)C2CCCCC2)cc1
InChIKey: NXFCTDYIOGAGQD-UHFFFAOYSA-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_Set5.   (Class of assay: confirmatory) 
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.58, ALogP 3.36, HBA 4, HBD 1, PSA 83.55, QED 0.81
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)[C@H]1[C@H](CCN1C(=O)C1CCCCC1)[C@@H](CO)N2
InChIKey: CYCCLRLTJGJAOG-QFZRFWILSA-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 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 420.55, ALogP 4.62, HBA 4, HBD 2, PSA 61.8, QED 0.76
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3cc(C#Cc4ccncc4)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@H]2C)cc1
InChIKey: GOIFBKSVWMRRGJ-IWHLBADBSA-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 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 583.73, ALogP 2.88, HBA 7, HBD 1, PSA 117.11, QED 0.44
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@@H](C)CCCCO[C@@H]1CN(C)C(=O)c1ccccc1
InChIKey: APBVAIRGVGPFOM-BEXWAKDESA-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 = 5420 nM (pChEMBL 5.269999980926514)
Descriptors: MW 698.78, ALogP 6.92, HBA 6, HBD 3, PSA 120.44, QED 0.25
Compound (SMILES): NCc1csc(Nc2cc(Oc3ccccc3)ncn2)n1
InChIKey: UFRHCNVBLXPALL-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 299.36, ALogP 2.93, HBA 7, HBD 2, PSA 85.95, QED 0.75
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)NC2CCCCC2)Oc2cc(C#Cc3cccc(F)c3)ccc2S1(=O)=O
InChIKey: YAJYINBQFXCAPI-TYPXCFOJSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human C-terminal His8-tagged IDH1-R132H mutant expressed in Escherichia coli Rosetta assessed as inhibition of ketoreductase activity by measuring NADPH consumption preincubated for 60 mins followed by addition of alpha-KG as substrate measured after 50 mins in presence of NADPH and Mg2+ by resazurin based diaphorase-coupled fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 571.72, ALogP 3.97, HBA 5, HBD 2, PSA 99.18, QED 0.53
Compound (SMILES): CC(CNC(=O)[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O)c1ccccc1
InChIKey: WAKOKJAXIAXPRX-VVFXRNLKSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 3769 nM (pChEMBL 5.420000076293945)
Descriptors: MW 414.42, ALogP -0.76, HBA 9, HBD 5, PSA 168.38, QED 0.36
Compound (SMILES): C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@H]1CN(C)Cc1cccnc1
InChIKey: ZBCMBIAINYMLJZ-VHSZZVNMSA-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 = 8330 nM (pChEMBL 5.079999923706055)
Descriptors: MW 511.69, ALogP 3.52, HBA 6, HBD 1, PSA 82.97, QED 0.6
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccc(F)cc3)cc2C1=O
InChIKey: PIPSXTOHKBCCEO-QZCKSCMDSA-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 = 9370 nM (pChEMBL 5.03000020980835)
Descriptors: MW 702.79, ALogP 7.42, HBA 6, HBD 3, PSA 103.37, QED 0.21
Compound (SMILES): COc1ccc(C#Cc2ccc([C@@H]3[C@H](CO)N4CCCCN(C(=O)Nc5ccc(F)cc5)C[C@@H]34)cc2)cc1
InChIKey: NLEUEIXLKXXQPH-DTXPUJKBSA-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 = 15530 nM (pChEMBL 4.809999942779541)
Descriptors: MW 513.61, ALogP 4.69, HBA 4, HBD 2, PSA 65.04, QED 0.5
Compound (SMILES): C[C@@H]1CN([C@H](C)CO[Si](C)(C)C(C)(C)C)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2O[C@H]1CN(C)C(=O)c1ccc(Cl)cc1
InChIKey: QYVQBRFDXPCDST-VJQVOXFUSA-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 > 70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 670.37
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)c3ccccc3)ccc2O1
InChIKey: UIKXZKCHSBRXDR-GAIIXZKLSA-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 = 7080 nM (pChEMBL 5.150000095367432)
Descriptors: MW 705.84, ALogP 6.43, HBA 7, HBD 2, PSA 108.41, QED 0.26
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(C(F)(F)F)cc2)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2CC1=O
InChIKey: ASXOPKJUZOYWLJ-FONBTEPMSA-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 = 11440 nM (pChEMBL 4.940000057220459)
Descriptors: MW 637.7, ALogP 4.93, HBA 6, HBD 2, PSA 99.18, QED 0.32
Compound (SMILES): C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)CCC(F)(F)F)ccc2O[C@H]1CN(C)Cc1ccc(-c2ccccc2)cc1
InChIKey: DFSBUGSUDBGGAL-OXYPMYLPSA-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 = 40780 nM (pChEMBL 4.389999866485596)
Descriptors: MW 611.71, ALogP 5.92, HBA 5, HBD 2, PSA 82.11, QED 0.3
Compound (SMILES): C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccc(F)c3)cc2O[C@@H]1CN(C)C(=O)NC1CCCCC1
InChIKey: YAJYINBQFXCAPI-RXYILKCJSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human C-terminal His8-tagged IDH1-R132H mutant expressed in Escherichia coli Rosetta assessed as inhibition of ketoreductase activity by measuring NADPH consumption preincubated for 60 mins followed by addition of alpha-KG as substrate measured after 50 mins in presence of NADPH and Mg2+ by resazurin based diaphorase-coupled fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 571.72, ALogP 3.97, HBA 5, HBD 2, PSA 99.18, QED 0.53
Compound (SMILES): N#C[C@@H]1[C@H](c2ccc(C#Cc3ccc(F)cc3)cc2)[C@@H](CO)N1C(=O)Nc1ccc(F)cc1
InChIKey: RIMLVFYSAWNNSE-SDHSZQHLSA-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 = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 443.45, ALogP 4.25, HBA 3, HBD 2, PSA 76.36, QED 0.59
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)c2ccc3c(c2)OCO3)Oc2cc(C#Cc3ccccc3F)ccc2S1(=O)=O
InChIKey: JDSMWWFCTGPOGF-BNJCFXFUSA-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 = 6890 nM (pChEMBL 5.159999847412109)
Descriptors: MW 594.66, ALogP 3.5, HBA 7, HBD 1, PSA 105.61, 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)CCC(F)(F)F)ccc2O1
InChIKey: DQMSHBPWTQYHPD-QMXNRGECSA-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 = 9320 nM (pChEMBL 5.03000020980835)
Descriptors: MW 690.63, ALogP 7.2, HBA 6, HBD 2, PSA 91.34, QED 0.29
Compound (SMILES): c1ccc(Cc2cnc(N3CCNCC3)nc2)cc1
InChIKey: MWMUMWHCKAQCQM-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 > 29940 nM (pChEMBL 4.52400016784668)
Descriptors: MW 254.34, ALogP 1.48, HBA 4, HBD 1, PSA 41.05, QED 0.9
Compound (SMILES): Cc1ccc(NC(=O)c2cc(S(=O)(=O)NCC3CCCO3)ccc2F)cc1
InChIKey: DQUHVFGNIJIBGH-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 45910 nM (pChEMBL 4.340000152587891)
Descriptors: MW 392.45, ALogP 2.84, HBA 4, HBD 2, PSA 84.5, QED 0.79
Compound (SMILES): C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Cc3cn(C)c4ccccc34)ccc2O[C@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1
InChIKey: FKBDGSUSUALVGO-RCFCZGBRSA-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 = 7450 nM (pChEMBL 5.130000114440918)
Descriptors: MW 674.84, ALogP 6.43, HBA 7, HBD 2, PSA 96.27, QED 0.17
Compound (SMILES): O=C1CN(S(=O)(=O)Cc2ccccc2)C[C@@H]2[C@@H](c3ccc(C#CC4CC4)cc3)[C@@H](CO)N12
InChIKey: VXYAODIOTCROOI-VDKIKQQVSA-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 = 4660 nM (pChEMBL 5.329999923706055)
Descriptors: MW 450.56, ALogP 1.95, HBA 4, HBD 1, PSA 77.92, QED 0.71
Compound (SMILES): CNc1cncc(-c2ccc(OC)c(OC)c2)n1
InChIKey: IBANLFPWQFHDIU-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 screening assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: IC50 > 67554 nM (pChEMBL 4.170000076293945)
Descriptors: MW 245.28, ALogP 2.2, HBA 5, HBD 1, PSA 56.27, QED 0.89
Compound (SMILES): COc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)NC2CCCCC2)[C@@H](CO)N3C)cc1
InChIKey: SWNPATJGLZBUQO-DFCKQENNSA-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 = 14480 nM (pChEMBL 4.840000152587891)
Descriptors: MW 449.6, ALogP 4.58, HBA 4, HBD 2, PSA 65.04, QED 0.72
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)c1ccc(F)cc1
InChIKey: NMTQQMCQIMWYJL-OEDABOJWSA-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 = 8620 nM (pChEMBL 5.059999942779541)
Descriptors: MW 702.82, ALogP 5.73, HBA 7, HBD 3, PSA 137.51, QED 0.27
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Cc3cn(C)c4ccccc34)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: DODOMVFYZBDRPB-ZGPNTQEDSA-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 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 653.2, ALogP 4.55, HBA 7, HBD 2, PSA 121.18, 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)Cc1ccc(C(F)(F)F)cc1
InChIKey: PIPSXTOHKBCCEO-MJQNYGCISA-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 = 9460 nM (pChEMBL 5.019999980926514)
Descriptors: MW 702.79, ALogP 7.42, HBA 6, HBD 3, PSA 103.37, QED 0.21
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(F)cc3)ccc2O1
InChIKey: UQRVVYXDOOLUAO-NAJARDBOSA-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 = 9730 nM (pChEMBL 5.010000228881836)
Descriptors: MW 723.83, ALogP 6.57, HBA 7, HBD 2, PSA 108.41, 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)Cc2ccc4c(c2)OCO4)OCCCC[C@@H](C)O3)cc1
InChIKey: AXBDLHZRWNTTPP-IEPUYCOHSA-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 = 20980 nM (pChEMBL 4.679999828338623)
Descriptors: MW 695.88, ALogP 5.45, HBA 9, HBD 2, PSA 126.87, QED 0.3
Compound (SMILES): C[C@@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O1
InChIKey: RPNLMNYQLLWISV-RUJGDQLBSA-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 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 740.32, ALogP 5.4, HBA 8, HBD 2, PSA 142.55, QED 0.3
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(F)cc3)ccc2O1
InChIKey: UQRVVYXDOOLUAO-GAQVVXLESA-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 723.83, ALogP 6.57, HBA 7, HBD 2, PSA 108.41, QED 0.24
Compound (SMILES): C[C@H]1CCCCO[C@H](CN(C)C(=O)Nc2ccc(F)cc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O1
InChIKey: AQUVQYUFJNDSEH-FMNMDZGISA-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 = 8090 nM (pChEMBL 5.090000152587891)
Descriptors: MW 731.79, ALogP 7.45, HBA 6, HBD 4, PSA 132.47, QED 0.19
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C[C@@H]2OCCCC[C@H](C)Oc3ccc(NS(=O)(=O)c4cccs4)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1
InChIKey: HFWABMRXOKEYCK-PCEYSVKOSA-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 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 707.94, ALogP 4.97, HBA 9, HBD 2, PSA 142.55, QED 0.32
Compound (SMILES): CC(C)Nc1nc(-c2ccccc2CO)c2sccc2n1
InChIKey: AQAVLAPQLDGBMN-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: PubChem BioAssay. Fluorescence Intensity-based biochemical primary high throughput dose response assay to identify activators of kallikrein-7 (K7) zymogen.   (Class of assay: confirmatory) 
Measurement: EC50 > 69555 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 299.4, ALogP 3.67, HBA 5, HBD 2, PSA 58.04, QED 0.77
Compound (SMILES): Nc1sc2c(c1C(=O)NCCc1ccccc1)CCCC2
InChIKey: LOZNRBDSZHVSGO-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 4884 nM (pChEMBL 5.309999942779541)
Descriptors: MW 300.43, ALogP 3.18, HBA 3, HBD 2, PSA 55.12, QED 0.91
Compound (SMILES): CC(C)c1cc(C(=O)NCCc2cccs2)c(N)s1
InChIKey: NFXPEAUVGIUFDI-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 10347 nM (pChEMBL 4.989999771118164)
Descriptors: MW 294.44, ALogP 3.49, HBA 4, HBD 2, PSA 55.12, QED 0.89
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@@H](C)CCCCO[C@@H]1CN(C)CC1CCCCC1
InChIKey: OMMOJELOODPTJH-BWLKTWDLSA-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 = 12970 nM (pChEMBL 4.889999866485596)
Descriptors: MW 661.88, ALogP 5.93, HBA 7, HBD 2, PSA 108.41, QED 0.34
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)Cc1ccc(C(F)(F)F)cc1
InChIKey: KTOLAWMRFLMANX-IQRSPBMWSA-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 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 683.81, ALogP 6.81, HBA 6, HBD 2, PSA 91.34, QED 0.26
Compound (SMILES): CCCC#Cc1ccc([C@@H]2[C@@H](C#N)N(S(=O)(=O)c3cccc(F)c3)[C@H]2CO)cc1
InChIKey: ROAIBYPNVKCDRA-BHIFYINESA-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 = 5960 nM (pChEMBL 5.21999979019165)
Descriptors: MW 412.49, ALogP 3.02, HBA 4, HBD 1, PSA 81.4, QED 0.77
Compound (SMILES): O=C(N[C@@H](Cc1cccnc1)C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1Cl)c1ccc(Cl)cc1Cl.O=C(O)C(F)(F)F
InChIKey: IDQMGDFPIGGTND-DKIIUIKKSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 2945 nM (pChEMBL 5.53000020980835)
Descriptors: MW 573.91, ALogP 4.73, HBA 4, HBD 2, PSA 91.4, QED 0.39
Compound (SMILES): C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)C3CC3)ccc2O[C@@H]1CN(C)Cc1ccc(-c2ccccc2)cc1
InChIKey: VPBPSAFWKPFOOJ-TXAHVWHTSA-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 = 6350 nM (pChEMBL 5.199999809265137)
Descriptors: MW 555.72, ALogP 4.98, HBA 5, HBD 2, PSA 82.11, QED 0.39
Compound (SMILES): C[C@@H]1CCCCO[C@@H](CN(C)C(=O)C2CCCCC2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2O1
InChIKey: KPFAJJQFWRHIQI-WCPDHXNLSA-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 = 8220 nM (pChEMBL 5.079999923706055)
Descriptors: MW 654.82, ALogP 6.3, HBA 6, HBD 3, PSA 120.44, QED 0.32
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(C(F)(F)F)cc2)OCCCC[C@H](C)Oc2ccc(NC(=O)CCC(F)(F)F)cc2C1=O
InChIKey: QKQHOPFIEPLIHC-PUMORYBASA-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 = 5890 nM (pChEMBL 5.230000019073486)
Descriptors: MW 689.74, ALogP 6.91, HBA 6, HBD 2, PSA 91.34, QED 0.28
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-SUCLBKFRSA-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 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 740.28, ALogP 7.09, HBA 7, HBD 2, PSA 108.41, QED 0.24
Compound (SMILES): COc1cc2c(cc1OC)CN1CCc3cc(OC)c(OC)cc3C1C2
InChIKey: YOAUKNYXWBTMMF-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 = 4490 nM (pChEMBL 5.349999904632568)
Descriptors: MW 355.43, ALogP 3.38, HBA 5, HBD 0, PSA 40.16, QED 0.84
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)Cc3ccccc3)ccc2O1
InChIKey: KTOLAWMRFLMANX-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 = 6160 nM (pChEMBL 5.210000038146973)
Descriptors: MW 683.81, ALogP 6.81, HBA 6, HBD 2, PSA 91.34, QED 0.26
Compound (SMILES): CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O
InChIKey: ULJKHWQRDIVXQP-ISJBWFOZSA-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 = 10280 nM (pChEMBL 4.989999771118164)
Descriptors: MW 566.72, ALogP 3.31, HBA 6, HBD 1, PSA 104.22, QED 0.52
Compound (SMILES): Cc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O
InChIKey: ADAXDGSKYRGXEL-PBDKAQRYSA-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 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 605.68, ALogP 5.61, HBA 5, HBD 2, PSA 99.18, QED 0.38
Compound (SMILES): CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O
InChIKey: ULJKHWQRDIVXQP-IPVFLDMMSA-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 = 14480 nM (pChEMBL 4.840000152587891)
Descriptors: MW 566.72, ALogP 3.31, HBA 6, HBD 1, PSA 104.22, QED 0.52
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)Nc3ccc(F)cc3)ccc2O1
InChIKey: PIPSXTOHKBCCEO-FXKJGQKXSA-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 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 702.79, ALogP 7.42, HBA 6, HBD 3, PSA 103.37, QED 0.21
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-GMERYBDXSA-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 = 19110 nM (pChEMBL 4.71999979019165)
Descriptors: MW 669.79, ALogP 6.89, HBA 6, HBD 2, PSA 91.34, QED 0.27
Compound (SMILES): CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc(-c4ccccc4)cc3)ccc2OC[C@@H](C)NC[C@@H]1C
InChIKey: XGMSCYLPQZMHLL-GTNJKRJXSA-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 = 22620 nM (pChEMBL 4.650000095367432)
Descriptors: MW 501.63, ALogP 4.7, HBA 5, HBD 2, PSA 79.9, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CC[C@@H]3[C@H](CO)N(C)c4ccc(-c5ccc(C#N)cc5)cc4[C@@H]32)cc1
InChIKey: OCTPJBYCZHYWPY-DURWQBQJSA-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 = 7550 nM (pChEMBL 5.119999885559082)
Descriptors: MW 473.6, ALogP 4.1, HBA 5, HBD 1, PSA 84.64, QED 0.62
Compound (SMILES): COc1ccccc1C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1cncnc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O
InChIKey: YLMWHHWYIGARGO-XJGOYTCSSA-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 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 550.68, ALogP 2.79, HBA 8, HBD 1, PSA 105.09, QED 0.45
Compound (SMILES): COC(=O)[C@@]12C[C@@H](CC(=O)N3CCN(C(=O)c4ccco4)CC3)C(=O)N(Cc3ccco3)C1=CCC(C)(C)C2
InChIKey: IZXPNNCYFGOGHU-ACSYHNTCSA-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 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 537.61, ALogP 3.46, HBA 7, HBD 0, PSA 113.51, QED 0.52
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-UGDHZGHBSA-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 = 7480 nM (pChEMBL 5.130000114440918)
Descriptors: MW 719.87, ALogP 6.74, HBA 7, HBD 2, PSA 108.41, QED 0.25
Compound (SMILES): CCCNC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccc(-c3ccccn3)cc1)C[C@@H](C)[C@@H](OC)CN(C)C2=O
InChIKey: GFBOARZMZBDAJD-OXYPMYLPSA-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 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 573.74, ALogP 5.29, HBA 6, HBD 2, PSA 96.03, QED 0.4