lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)OCCCC[C@H](C)O3)cc1
InChIKey: OTOHUSBCCBGSPA-OJQFFXEZSA-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 735.9, ALogP 4.75, HBA 9, HBD 2, PSA 151.78, QED 0.3
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-XFAGBWLFSA-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 > 70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 567.11, ALogP 3.41, HBA 6, HBD 3, PSA 128.28, QED 0.45
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)Cc3ccccc3)cc2C1=O
InChIKey: KTOLAWMRFLMANX-FOWIORFYSA-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 = 6420 nM (pChEMBL 5.190000057220459)
Descriptors: MW 683.81, ALogP 6.81, HBA 6, HBD 2, PSA 91.34, QED 0.26
Compound (SMILES): C[C@@H]1CCCCO[C@H](CN(C)Cc2ccncc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O1
InChIKey: ZKPAWGOFKUDAFA-BWDKEVCWSA-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 = 7430 nM (pChEMBL 5.130000114440918)
Descriptors: MW 685.79, ALogP 6.67, HBA 7, HBD 3, PSA 116.26, QED 0.24
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(N(C)C)ccc2O1
InChIKey: LZRQCLPDICKWHD-CPVANYHMSA-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 = 8810 nM (pChEMBL 5.050000190734863)
Descriptors: MW 610.22, ALogP 4.52, HBA 7, HBD 1, PSA 99.62, QED 0.49
Compound (SMILES): O=[N+]([O-])c1ccc(-c2ccc(/C=N/c3cccc4ccccc34)o2)cc1
InChIKey: FRPJYXDTYRRNMG-HYARGMPZSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 342.35, ALogP 5.76, HBA 4, HBD 0, PSA 68.64, QED 0.27
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-HONCMWONSA-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 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 731.79, ALogP 7.45, HBA 6, HBD 4, PSA 132.47, QED 0.19
Compound (SMILES): OC[C@@H]1[C@H](c2ccc(-c3ccc(F)cc3)cc2)[C@@H]2CN(CCC(F)(F)F)CCCCN12
InChIKey: UJWYROFULXWHSG-YTFSRNRJSA-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 = 34890 nM (pChEMBL 4.460000038146973)
Descriptors: MW 436.49, ALogP 4.67, HBA 3, HBD 1, PSA 26.71, QED 0.69
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. 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 = 6349 nM (pChEMBL 5.199999809265137)
Descriptors: MW 505.06, ALogP 2.98, HBA 4, HBD 2, PSA 90.98, QED 0.6
Compound (SMILES): C[C@H]1CCCCO[C@H](CN(C)C(=O)Nc2cccc3ccccc23)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O1
InChIKey: HLACSLXCJWOJFV-UBTSJCLPSA-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 = 5880 nM (pChEMBL 5.230000019073486)
Descriptors: MW 734.89, ALogP 6.74, HBA 7, HBD 3, PSA 137.51, QED 0.18
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: 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 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 637.61, ALogP 6.02, HBA 6, HBD 2, PSA 87.04, QED 0.23
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(NS(=O)(=O)c3ccc(F)cc3)cc2C1=O
InChIKey: UQRVVYXDOOLUAO-OJQFFXEZSA-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 = 7710 nM (pChEMBL 5.110000133514404)
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(C(F)(F)F)cc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O1
InChIKey: SSJOUEQPGSKUQN-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 = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 769.28, ALogP 7.12, HBA 7, HBD 3, PSA 137.51, QED 0.22
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)Cc1ccncc1
InChIKey: ZKPAWGOFKUDAFA-PHAQOQMTSA-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 = 9030 nM (pChEMBL 5.039999961853027)
Descriptors: MW 685.79, ALogP 6.67, HBA 7, HBD 3, PSA 116.26, QED 0.24
Compound (SMILES): CN1c2ccccc2C(NCCCCCCC(=O)[O-])c2ccc(Cl)cc2S1(=O)=O.[Na+]
InChIKey: ZLBSUOGMZDXYKE-UHFFFAOYSA-M
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 436.96, ALogP 4.19, HBA 4, HBD 2, PSA 86.71, QED 0.61
Compound (SMILES): COc1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)NC2CCCCC2)[C@H](CO)N3C)c1
InChIKey: MXKYDAPAVVDVMX-HRNNMHKYSA-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 = 10910 nM (pChEMBL 4.960000038146973)
Descriptors: MW 449.6, ALogP 4.58, HBA 4, HBD 2, PSA 65.04, QED 0.72
Compound (SMILES): COc1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2S(=O)(=O)c2ccc(OC)cc2)[C@H](CO)N3C)cc1
InChIKey: SUDFFDSFYCBQMQ-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 = 7210 nM (pChEMBL 5.139999866485596)
Descriptors: MW 494.61, ALogP 3.93, HBA 6, HBD 1, PSA 79.31, QED 0.56
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)c2ccccc2)OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C1=O
InChIKey: APBVAIRGVGPFOM-CEMVDLCSSA-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 = 5260 nM (pChEMBL 5.28000020980835)
Descriptors: MW 698.78, ALogP 6.92, HBA 6, HBD 3, PSA 120.44, QED 0.25
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)cc3CC(=O)N([C@@H](C)CO)C[C@H]2C)cc1
InChIKey: UFWJLXVSBSSXSD-UETOGOEVSA-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 = 9450 nM (pChEMBL 5.03000020980835)
Descriptors: MW 662.73, ALogP 5.13, HBA 6, HBD 3, PSA 128.28, QED 0.31
Compound (SMILES): Cc1ccccc1S(=O)(=O)N1C[C@@H]2N[C@H](C1)[C@H]2c1ccc(-c2cccc(C#N)c2)cc1
InChIKey: BJJUXPOPPBAHSF-YXFZHOHLSA-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 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 429.55, ALogP 3.66, HBA 4, HBD 1, PSA 73.2, QED 0.69
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_Set9. (Class of assay: confirmatory) 
Measurement: AC50 = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 460.92, ALogP 4.56, HBA 6, HBD 1, PSA 105.02, QED 0.53
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2O[C@@H](C)CCCCO[C@@H]1CN(C)CC1CCCCC1
InChIKey: UPYOMULBLKVBBL-OAGJSAJJSA-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 622.85, ALogP 6.64, HBA 6, HBD 3, PSA 103.37, QED 0.31
Compound (SMILES): C[C@@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O1
InChIKey: MRJBAMIQPRJKPV-XHJPHHBRSA-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 = 9750 nM (pChEMBL 5.010000228881836)
Descriptors: MW 740.32, ALogP 5.4, HBA 8, HBD 2, PSA 142.55, QED 0.3
Compound (SMILES): COc1ccc(NC(=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: YUYBEPSVBUXRNH-LVDDARDMSA-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 = 14140 nM (pChEMBL 4.849999904632568)
Descriptors: MW 715.72, ALogP 7.57, HBA 7, HBD 3, PSA 112.6, QED 0.21
Compound (SMILES): C[C@@H]1CN([C@@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@H]1CN(C)S(=O)(=O)c1cccc(F)c1
InChIKey: QBEIQJOXWRLXRW-BXOOBUKZSA-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 = 13720 nM (pChEMBL 4.860000133514404)
Descriptors: MW 593.72, ALogP 4.66, HBA 6, HBD 1, PSA 92.08, QED 0.35
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)Cc3ccccc3)cc2C1=O
InChIKey: KTOLAWMRFLMANX-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 = 9660 nM (pChEMBL 5.010000228881836)
Descriptors: MW 683.81, ALogP 6.81, HBA 6, HBD 2, PSA 91.34, QED 0.26
Compound (SMILES): COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(OC)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccc(F)cc1
InChIKey: MXTIGVJDNJUAEQ-GWNOIRNCSA-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 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 510.51, ALogP 3.27, HBA 8, HBD 2, PSA 103.68, QED 0.49
Compound (SMILES): COc1cccc(C#Cc2ccc([C@H]3[C@@H](CO)N(C(=O)c4ccccn4)[C@H]3C#N)cc2)c1
InChIKey: RQNIZPLHIPGYGU-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 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 423.47, ALogP 2.98, HBA 5, HBD 1, PSA 86.45, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3c(NC(=O)c4ccc(-c5nccs5)cc4)cccc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1
InChIKey: LTEPOUOXWPDTDR-BOSRLCDASA-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 = 18260 nM (pChEMBL 4.739999771118164)
Descriptors: MW 648.81, ALogP 4.91, HBA 8, HBD 2, PSA 129.14, QED 0.26
Compound (SMILES): CC(=NNc1cc(C)c2ccccc2n1)c1ccccn1
InChIKey: CVDUGZRMCGEUJY-UHFFFAOYSA-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 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 276.34, ALogP 3.77, HBA 4, HBD 1, PSA 50.17, QED 0.58
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: ZGZURALGAMDSDO-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 = 10110 nM (pChEMBL 5)
Descriptors: MW 690.85, ALogP 7.09, HBA 6, HBD 3, PSA 103.37, QED 0.27
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-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 = 5080 nM (pChEMBL 5.289999961853027)
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(C(F)(F)F)cc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cccs3)ccc2O1
InChIKey: MAFQTNOLKRXSIQ-ZUHGBKBGSA-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 = 7750 nM (pChEMBL 5.110000133514404)
Descriptors: MW 740.87, ALogP 6.53, HBA 8, HBD 3, PSA 137.51, QED 0.24
Compound (SMILES): CNC12CCc3cc(OC)c(OC)c(c31)-c1cc3c(cc1C2)OCO3
InChIKey: QQHRTXQAQXLYBF-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 = 9250 nM (pChEMBL 5.03000020980835)
Descriptors: MW 339.39, ALogP 3.02, HBA 5, HBD 1, PSA 48.95, QED 0.93
Compound (SMILES): C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccc(F)cc3)cc2O[C@@H]1CN(C)C(=O)NC1CCCCC1
InChIKey: VEGIXFNIVQHFBU-RXYILKCJSA-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 = 6320 nM (pChEMBL 5.199999809265137)
Descriptors: MW 571.72, ALogP 3.97, HBA 5, HBD 2, PSA 99.18, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)cc3CC(=O)N([C@@H](C)CO)C[C@@H]2C)cc1
InChIKey: UFWJLXVSBSSXSD-SYZUXVNWSA-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 = 799 nM (pChEMBL 6.099999904632568)
Descriptors: MW 662.73, ALogP 5.13, HBA 6, HBD 3, PSA 128.28, QED 0.31
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 = 3300 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]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. 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 = 32110 nM (pChEMBL 4.489999771118164)
Descriptors: MW 669.79, ALogP 6.89, HBA 6, HBD 2, PSA 91.34, QED 0.27
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1)OCCCC[C@H](C)O2
InChIKey: KOGXUCMRWOSHRU-YEVBJSIWSA-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 = 14190 nM (pChEMBL 4.849999904632568)
Descriptors: MW 753.84, ALogP 6.07, HBA 9, HBD 3, PSA 163.54, QED 0.25
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-GTZOPPDQSA-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 = 7160 nM (pChEMBL 5.139999866485596)
Descriptors: MW 683.81, ALogP 6.81, HBA 6, HBD 2, PSA 91.34, QED 0.26
Compound (SMILES): Cc1ccc(NC(=O)CN2CCN(CCNC=C3C(=O)CC(c4ccccc4)CC3=O)CC2)cc1
InChIKey: NSJKMMHPONHQEL-PLRJNAJWSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Molecular Level Experiments of Targeting LC3B : By constructing a prokaryotic expression system, the LC3B protein was expressed and purified, and a preliminary screening and verification platform was established using fluorescence polarization experiments to determine the activity of synthesized small compound libraries.The recombinant protein GST-LC3B (final concentration 180 nM, SEQ ID NO: 1) and N-terminal FITC-labeled peptide (SEQ ID NO: 2, final concentration 18 nM) were placed in the FP buffer (50 mM HEPES pH 7.5, 0.1 mg/mL BSA and 1 mM DTT), to which a compound serially diluted with the FP buffer was added. Then the resulting mixture was incubated at 25° C. in the dark. The fluorescence polarization value (PerkinElmer Envision, emission wavelength 480 nm; absorption wavelength 535 nm) was monitored, and the IC50 value was calculated using the GraphPad Prism 6.0 program.
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 474.61, ALogP 2.74, HBA 6, HBD 2, PSA 81.75, QED 0.35
Compound (SMILES): COc1cccc(S(=O)(=O)N(C)C[C@@H]2OCc3ccccc3-c3c(n(C)c4ccccc34)C(=O)N([C@H](C)CO)C[C@@H]2C)c1
InChIKey: ZFRPCBGONKGXGW-BURCIIJTSA-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 = 6870 nM (pChEMBL 5.159999847412109)
Descriptors: MW 605.76, ALogP 4.53, HBA 7, HBD 1, PSA 101.31, QED 0.33
Compound (SMILES): O=C(C1CCC1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#Cc3cccc(F)c3)cc1)[C@@H]2CO
InChIKey: PNTOBEGYTHNSOZ-CUYJMHBOSA-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 = 10630 nM (pChEMBL 4.96999979019165)
Descriptors: MW 432.5, ALogP 2.52, HBA 3, HBD 1, PSA 60.85, QED 0.76
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. 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 = 3721 nM (pChEMBL 5.429999828338623)
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)Cc2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@H]1CN(C)C(=O)NC1CCCCC1
InChIKey: PYUZWDDNGSNMOZ-GGJMMHKRSA-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 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 633.71, ALogP 5.47, HBA 5, HBD 4, PSA 123.24, QED 0.32
Compound (SMILES): O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2cccc(F)c2)O1)Nc1ccc(-c2ccccc2)cc1
InChIKey: IQNKHQWZXPAQDZ-KECVVUEUSA-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 = 17190 nM (pChEMBL 4.760000228881836)
Descriptors: MW 554.64, ALogP 3.82, HBA 6, HBD 2, PSA 105.17, QED 0.48
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(Cl)c(Cl)c1
InChIKey: FDDMFJKLVOMWML-ZXRNXFTDSA-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 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 703.68, ALogP 7.7, HBA 6, HBD 3, PSA 103.37, QED 0.22
Compound (SMILES): C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccc3c(c2)OCO3)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O1
InChIKey: LZRMYYQDLQFCEK-UBGOJMQMSA-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 = 8560 nM (pChEMBL 5.070000171661377)
Descriptors: MW 728.81, ALogP 7.01, HBA 8, HBD 3, PSA 121.83, QED 0.23
Compound (SMILES): COc1ccc(C#Cc2ccc([C@H]3[C@@H](CO)N4CCCCN(C(=O)Nc5cccc(F)c5)C[C@H]34)cc2)cc1
InChIKey: NFUVCDACYBTMFH-IDZRBWSNSA-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 = 10870 nM (pChEMBL 4.960000038146973)
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)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_Set9. (Class of assay: confirmatory) 
Measurement: AC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 592.16, ALogP 4.4, HBA 6, HBD 2, PSA 116.25, QED 0.47
Compound (SMILES): O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccc(Oc2ccccc2)cc1
InChIKey: MARYDHBQWVLAFX-YGJQFJFHSA-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 = 34260 nM (pChEMBL 4.460000038146973)
Descriptors: MW 572.66, ALogP 4.54, HBA 7, HBD 3, PSA 115.35, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)OCCCC[C@H](C)O3)cc1
InChIKey: OTOHUSBCCBGSPA-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 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 735.9, ALogP 4.75, HBA 9, HBD 2, PSA 151.78, QED 0.3
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_Set9. (Class of assay: confirmatory) 
Measurement: AC50 = 6.59 nM (pChEMBL 8.180000305175781)
Descriptors: MW 472.97, ALogP 4.61, HBA 5, HBD 2, PSA 90.98, QED 0.68
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-IFGDVQFWSA-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 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 724.72, ALogP 6.86, HBA 7, HBD 2, PSA 108.41, QED 0.25
Compound (SMILES): O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccc(-c2ccccc2)cc1
InChIKey: YMSKWYMQPFWTFK-NHKZGEBTSA-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 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 563.65, ALogP 4.63, HBA 6, HBD 3, PSA 109.78, QED 0.27
Compound (SMILES): Cc1cccc(S(=O)(=O)N2CCCCN3[C@H](CO)[C@H](c4ccc(C#C[C@H](C)O)cc4)[C@H]3C2)c1
InChIKey: HBBWEVIPKXHXRV-QGTUIOLUSA-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 = 7180 nM (pChEMBL 5.139999866485596)
Descriptors: MW 468.62, ALogP 2.34, HBA 5, HBD 2, PSA 81.08, QED 0.67
Compound (SMILES): COc1cccc(-c2ccc([C@@H]3[C@@H]4CN(C(=O)C5CC5)C[C@H]3N4)cc2)c1
InChIKey: WRIKWDSTGKCSSN-AERCQKQUSA-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 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 348.45, ALogP 3.04, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): O=C(Nc1ccc(F)cc1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(C#Cc4ccccc4)cc3)[C@@H]2C1
InChIKey: AEVUVJJCSFLZEG-AWCRTANDSA-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 = 18690 nM (pChEMBL 4.730000019073486)
Descriptors: MW 483.59, ALogP 4.68, HBA 3, HBD 2, PSA 55.81, QED 0.53
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)N1CCc2ccccc2C1
InChIKey: RHYJRBPAXZYDBS-AMOMVJEUSA-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 = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 552.62, ALogP 3.6, HBA 6, HBD 2, PSA 105.17, QED 0.48
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)Nc3ccccc3)ccc2O1
InChIKey: JXPVOOMRKPVBDG-SQQWPVGBSA-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 = 5390 nM (pChEMBL 5.269999980926514)
Descriptors: MW 636.83, ALogP 6.16, HBA 6, HBD 3, PSA 120.44, QED 0.33
Compound (SMILES): O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccc(Cl)cc1
InChIKey: QUFPSNAFNYGAMM-UFUIAINPSA-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 = 7850 nM (pChEMBL 5.110000133514404)
Descriptors: MW 590, ALogP 5.7, HBA 5, HBD 4, PSA 108.92, QED 0.28
Compound (SMILES): CC(=O)NCCNC(=O)C1Cc2c(-c3ccc4c(c3)OCO4)ccnc2O1
InChIKey: WELMSCNGOYQPBN-UHFFFAOYSA-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 = 1726 nM (pChEMBL 5.760000228881836)
Descriptors: MW 369.38, ALogP 1.03, HBA 6, HBD 2, PSA 98.78, QED 0.76
Compound (SMILES): COCC(=O)N1CCCCN2[C@H](C1)[C@@H](c1ccc(-c3ccc(C)cc3)cc1)[C@@H]2CO
InChIKey: KGNJXXRMCSGVOY-GIFXNVAJSA-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 = 58890 nM (pChEMBL 4.230000019073486)
Descriptors: MW 408.54, ALogP 3.06, HBA 4, HBD 1, PSA 53.01, QED 0.83
Compound (SMILES): Cc1ccccc1-c1ccc([C@@H]2[C@@H]3CN(C(=O)Nc4cccc(F)c4)C[C@H]2N3)cc1
InChIKey: BCNADPSXDWAUJY-UBRQYEGLSA-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 = 30740 nM (pChEMBL 4.510000228881836)
Descriptors: MW 401.49, ALogP 4.77, HBA 2, HBD 2, PSA 44.37, QED 0.66
Compound (SMILES): O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccc(Cl)c(Cl)c2)O1)NCc1ccc(Cl)cc1
InChIKey: WWYPFRDKAZKVBM-CQIJRDABSA-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 = 13480 nM (pChEMBL 4.869999885559082)
Descriptors: MW 556.87, ALogP 4.49, HBA 5, HBD 3, PSA 100.13, QED 0.5
Compound (SMILES): CC(=O)Nc1cccc(Oc2nc(NCCN(C)C)nc3ccsc23)c1
InChIKey: LUGHYTZOUQLDTM-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 = 11090 nM (pChEMBL 4.960000038146973)
Descriptors: MW 371.47, ALogP 3.42, HBA 7, HBD 2, PSA 79.38, QED 0.66
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2C1=O
InChIKey: AFIPPTVZZVNDIJ-FMALNZMYSA-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 = 5230 nM (pChEMBL 5.28000020980835)
Descriptors: MW 722.33, ALogP 5.26, HBA 8, HBD 2, PSA 142.55, QED 0.31
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2C1=O
InChIKey: MRJBAMIQPRJKPV-CVBAWMJOSA-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 = 4970 nM (pChEMBL 5.300000190734863)
Descriptors: MW 740.32, ALogP 5.4, HBA 8, HBD 2, PSA 142.55, QED 0.3
Compound (SMILES): COc1ccc2c(CN3CCCC3)cc(=O)oc2c1
InChIKey: HNYLOCHZRWGDTI-UHFFFAOYSA-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 = 2522 nM (pChEMBL 5.599999904632568)
Descriptors: MW 259.3, ALogP 2.4, HBA 4, HBD 0, PSA 42.68, QED 0.79
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)Cc1ccc(C(F)(F)F)cc1
InChIKey: VEYXNSARLJIJRR-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 = 10890 nM (pChEMBL 4.960000038146973)
Descriptors: MW 684.8, ALogP 7.28, HBA 6, HBD 3, PSA 103.37, QED 0.23
Compound (SMILES): CC(C)CSc1nnc(-c2ccco2)n1C
InChIKey: JBSOZHCOGFJGKX-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify activators of the function of SWI/SNF related, matrix associated, actin dependent regulator of chromatin, subfamily a, member 2 (SMARCA2, BRM). (Class of assay: confirmatory) 
Measurement: EC50 > 91225 nM (pChEMBL 4.039999961853027)
Descriptors: MW 237.33, ALogP 2.82, HBA 5, HBD 0, PSA 43.85, QED 0.77
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-GTZOPPDQSA-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 719.87, ALogP 6.74, HBA 7, HBD 2, PSA 108.41, QED 0.25
Compound (SMILES): Cc1cc(C)c2c(=O)n3c(nc2c1)C(CC(C)C)NC(=O)c1cc2ccccc2cc1-3
InChIKey: JKPVHKQRJAYYRL-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 411.51, ALogP 4.99, HBA 4, HBD 1, PSA 63.99, QED 0.51
Compound (SMILES): Cc1ccccc1-c1nnc2n1N=C(c1ccc(O)c(O)c1)CS2
InChIKey: STOFVIDUHNVWMY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 338.39, ALogP 3.02, HBA 7, HBD 2, PSA 83.53, QED 0.7
Compound (SMILES): N#Cc1cccc(-c2ccc([C@@H]3[C@@H]4CN(C(=O)C5CC5)C[C@H]3N4)cc2)c1
InChIKey: PPTUHUCOXMTHSM-AERCQKQUSA-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 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 343.43, ALogP 2.9, HBA 3, HBD 1, PSA 56.13, QED 0.93
Compound (SMILES): C[C@@H]1CCCCO[C@@H](CN(C)C(=O)Nc2cccc3ccccc23)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O1
InChIKey: YLHWQLLXMYLPCS-XCYPXZQJSA-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 = 5290 nM (pChEMBL 5.28000020980835)
Descriptors: MW 751.35, ALogP 7.25, HBA 7, HBD 3, PSA 137.51, QED 0.17
Compound (SMILES): C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)NC3CCCCC3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XMVMBOAJKPBQKX-CZBREUMFSA-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 = 11870 nM (pChEMBL 4.929999828338623)
Descriptors: MW 621.2, ALogP 4.26, HBA 6, HBD 3, PSA 128.28, QED 0.4
Compound (SMILES): COc1ccccc1C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccncc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O
InChIKey: SKMQGQQMIDBVBZ-AFKLWXAFSA-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 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 549.69, ALogP 3.39, HBA 7, HBD 1, PSA 92.2, QED 0.45
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(Cl)cc3)cc2C1=O
InChIKey: ORTMWWQHMCADOR-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 = 11530 nM (pChEMBL 4.940000057220459)
Descriptors: MW 741.18, ALogP 7.38, 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(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O1
InChIKey: FFJPSURNVMPYDI-GZZJDKGESA-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 = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 719.28, ALogP 6.24, HBA 7, HBD 3, PSA 137.51, QED 0.25
Compound (SMILES): C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3F)cc2O[C@H]1CN(C)C(=O)c1ccc2c(c1)OCO2
InChIKey: JDSMWWFCTGPOGF-WURXVLGASA-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 = 5760 nM (pChEMBL 5.239999771118164)
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)S(=O)(=O)c2cccs2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2O1
InChIKey: MXOQMAUMAAZTSV-XZSZPMDUSA-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 = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 678.92, ALogP 5.32, HBA 8, HBD 3, PSA 137.51, QED 0.34
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CCCCC2)Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2CC1=O
InChIKey: RFZFPTSDEPYSRK-IABYTQIASA-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 = 10980 nM (pChEMBL 4.960000038146973)
Descriptors: MW 580.73, ALogP 4.72, HBA 7, HBD 3, PSA 112.6, QED 0.41