lovingscience/chembl-v37-raw-activities huggingface dataset:
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)Nc3ccc(C(F)(F)F)cc3)ccc2O1
InChIKey: QBAADSDIBGVMBK-GBXOJDCZSA-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 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 740.87, ALogP 6.53, HBA 8, HBD 3, PSA 137.51, QED 0.24
Compound (SMILES): C[C@@H]1CCCCO[C@H](CN(C)Cc2ccc(C(=O)Nc3ccccc3N)cc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O1
InChIKey: DVNKZOFDASKPOO-OKUKWLBTSA-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 = 11710 nM (pChEMBL 4.929999828338623)
Descriptors: MW 806.43, ALogP 6.9, HBA 9, HBD 4, PSA 163.53, QED 0.12
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-CZWSTMTISA-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 = 5450 nM (pChEMBL 5.260000228881836)
Descriptors: MW 740.28, ALogP 7.09, HBA 7, HBD 2, PSA 108.41, QED 0.24
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2O[C@H]1CN(C)C(=O)c1ccc(Cl)cc1
InChIKey: KOSHVSUTRJPFSQ-DVHCVUMVSA-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 = 38910 nM (pChEMBL 4.409999847412109)
Descriptors: MW 556.1, ALogP 4.85, HBA 5, HBD 2, PSA 99.18, QED 0.51
Compound (SMILES): O=C(Nc1cccc(F)c1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4ccccc4F)cc3)[C@H]2C1
InChIKey: GHYNYWARBDBVDQ-PFBJBMPXSA-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 = 10170 nM (pChEMBL 4.989999771118164)
Descriptors: MW 477.56, ALogP 5.09, HBA 3, HBD 2, PSA 55.81, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)O3)cc1
InChIKey: DMUNWDRJYSJGNH-KERYWQKISA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. PAX8: PAX8-dependent cytotoxicity Measured in Cell-Based System Using Plate Reader - 7054-06_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 633.76, ALogP 3.4, HBA 7, HBD 2, PSA 133.32, QED 0.37
Compound (SMILES): CN1CC(c2ccc(Cl)c(Cl)c2)[C@@]2(COc3ccccc3C2=O)[C@@]12C(=O)Nc1ccccc12
InChIKey: BTWLIFRLOVAGRN-RLNIWOOCSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 479.36, ALogP 5.13, HBA 4, HBD 1, PSA 58.64, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)C[C@@H]2OCCCC[C@H](C)Oc3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1
InChIKey: VMPKWWBSXOYPIR-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 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 752.35, ALogP 5.27, HBA 9, HBD 2, PSA 151.78, QED 0.28
Compound (SMILES): CN1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2Cc1ccccc1Cl
InChIKey: RURCVUPVTVMLLB-QYZOEREBSA-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 = 50540 nM (pChEMBL 4.300000190734863)
Descriptors: MW 328.84, ALogP 3.12, HBA 3, HBD 1, PSA 26.71, QED 0.94
Compound (SMILES): C[C@H]1CCCCO[C@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O1
InChIKey: RIWPGCWMYFCJEG-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 = 6700 nM (pChEMBL 5.170000076293945)
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(Cl)c(Cl)c2)OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O
InChIKey: RXIJSVCALBVVES-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 = 17530 nM (pChEMBL 4.760000228881836)
Descriptors: MW 706.73, ALogP 6.72, HBA 7, HBD 2, PSA 108.41, QED 0.25
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-BYIYZAFRSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. PAX8: PAX8-dependent cytotoxicity Measured in Cell-Based System Using Plate Reader - 7054-06_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 735.87, ALogP 6.44, HBA 8, HBD 2, PSA 117.64, QED 0.24
Compound (SMILES): O=C(O)C(F)(F)F.O=C1NC(Cc2ccc(O)cc2)c2nc3ccc(Br)cc3c(=O)n2-c2ncccc21
InChIKey: SHRPOKZZEKYPQA-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 = 35410 nM (pChEMBL 4.449999809265137)
Descriptors: MW 463.29, ALogP 3.28, HBA 6, HBD 2, PSA 97.11, QED 0.48
Compound (SMILES): O=C(NCCc1ccccc1Cl)[C@@H]1CCCN1C(=O)[C@@H](NS(=O)(=O)c1ccc(F)cc1F)c1ccccc1
InChIKey: WCJHEFVHVOAPCF-ZCYQVOJMSA-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 = 5688 nM (pChEMBL 5.25)
Descriptors: MW 562.04, ALogP 3.99, HBA 4, HBD 2, PSA 95.58, QED 0.41
Compound (SMILES): Cc1noc(C)c1NC(=O)Nc1cccc2c1O[C@H](CN(C)Cc1ccc(C(F)(F)F)cc1)[C@H](C)CN([C@@H](C)CO)C2=O
InChIKey: RQWZPZKMXFSKNS-FUMQJTLXSA-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 = 27530 nM (pChEMBL 4.559999942779541)
Descriptors: MW 603.64, ALogP 5.31, HBA 7, HBD 3, PSA 120.17, QED 0.32
Compound (SMILES): O=S(=O)(c1ccccc1F)N1CC[C@@H]2[C@@H](CO)Nc3ccc(C4=CCCCC4)cc3[C@@H]21
InChIKey: OISKMIDGBWGEMM-IHLLOCCUSA-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 442.56, ALogP 4.32, HBA 4, HBD 2, PSA 69.64, QED 0.74
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: AOVZEKKCHSEONH-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 = 17150 nM (pChEMBL 4.769999980926514)
Descriptors: MW 655.83, ALogP 5.55, HBA 7, HBD 2, PSA 108.41, QED 0.31
Compound (SMILES): CN(C)CCCNc1nc2cc(-c3cnn(Cc4ccccc4)c3)sc2c(=O)n1C
InChIKey: OLBIMXUOMJEFNT-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 = 19830 nM (pChEMBL 4.699999809265137)
Descriptors: MW 422.56, ALogP 3.27, HBA 8, HBD 1, PSA 67.98, QED 0.44
Compound (SMILES): C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccccc3)ccc2O[C@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1
InChIKey: DETSJJCDIRAXSN-RYOMNGFGSA-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 = 9840 nM (pChEMBL 5.010000228881836)
Descriptors: MW 622.77, ALogP 6.4, HBA 6, HBD 3, PSA 103.37, QED 0.19
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)OCCCC[C@@H](C)O3)cc1
InChIKey: LTBMLRZREJTXIR-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 = 10360 nM (pChEMBL 4.989999771118164)
Descriptors: MW 736.35, ALogP 5.57, HBA 8, HBD 2, PSA 142.55, QED 0.29
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-WKOYJDCPSA-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 = 9250 nM (pChEMBL 5.03000020980835)
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)Cc2ccccc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O1
InChIKey: RBOAJFBNHJWMOW-VUYBWUDLSA-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 = 10840 nM (pChEMBL 4.960000038146973)
Descriptors: MW 684.8, ALogP 7.28, HBA 6, HBD 3, PSA 103.37, QED 0.23
Compound (SMILES): COC(=O)[C@]12C[C@H](CC(=O)NCCc3ccccc3OC)C(=O)N(Cc3ccc4c(c3)OCO4)C1=C[C@H](COCc1ccccc1)O[C@@H]2C
InChIKey: LUDMEYLYEKOCRL-ONLAVICLSA-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 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 670.76, ALogP 4.57, HBA 9, HBD 1, PSA 121.86, QED 0.26
Compound (SMILES): C[C@@H]1CCCCO[C@H](CN(C)C(=O)Cc2ccccc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O1
InChIKey: JBIIUXQLCLEPRZ-NSWWAWACSA-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 700.3, ALogP 5.64, HBA 7, HBD 2, PSA 125.48, 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)C(=O)Cc2ccccc2)OCCCC[C@H](C)O3)cc1
InChIKey: XXJNFUSZHOEREC-RIKJNLPISA-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 = 30950 nM (pChEMBL 4.510000228881836)
Descriptors: MW 674.84, ALogP 5.84, HBA 7, HBD 3, PSA 129.67, QED 0.26
Compound (SMILES): C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@H]1CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: CTJXZOTYSLXCHS-HNPLUWAHSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 8870 nM (pChEMBL 5.050000190734863)
Descriptors: MW 695.66, ALogP 6.68, HBA 5, HBD 4, PSA 123.24, QED 0.21
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc2c(NS(=O)(=O)c3ccc(Cl)cc3)cccc2C1=O
InChIKey: URXZZUBQVMOKIH-CUMRGQLISA-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 = 13650 nM (pChEMBL 4.869999885559082)
Descriptors: MW 641.02, ALogP 5.8, HBA 6, HBD 2, PSA 99.18, QED 0.31
Compound (SMILES): CCCNC(=O)N(C)C[C@H]1N[C@@H](CO)[C@@H]1c1ccc(C2=CCCCC2)cc1
InChIKey: DNZCAJZFONMYBT-QHAWAJNXSA-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 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 371.53, ALogP 3.11, HBA 3, HBD 3, PSA 64.6, QED 0.69
Compound (SMILES): C[C@H]1CCCCO[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cccs3)ccc2O1
InChIKey: LGFCYAUQAJYOOY-OSYMNAPVSA-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 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 711.87, ALogP 6.5, HBA 8, HBD 2, PSA 108.41, QED 0.26
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCCCCC(=O)Nc3ccccc3N)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)Cc1ccc(Cl)c(Cl)c1
InChIKey: LMBSBKQGYSXUIA-DDAOWKICSA-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 = 12190 nM (pChEMBL 4.909999847412109)
Descriptors: MW 798.85, ALogP 8.03, HBA 8, HBD 4, PSA 146.46, QED 0.09
Compound (SMILES): C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1ccc(-c2cccs2)cc1
InChIKey: LQHROLCQRFFWPT-MZLICYQSSA-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 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 540.69, ALogP 3.7, HBA 8, HBD 2, PSA 112.82, QED 0.49
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: NJHUJZWBYRHXDV-DVHCVUMVSA-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 = 68.6 nM (pChEMBL 7.159999847412109)
Descriptors: MW 592.16, ALogP 4.4, HBA 6, HBD 2, PSA 116.25, QED 0.47
Compound (SMILES): C[C@H]1CN([C@@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@@H]1CN(C)Cc1ccc(-c2ccccc2)cc1
InChIKey: LYMUYLCMDRKWKZ-KAUPTSPVSA-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 = 24940 nM (pChEMBL 4.599999904632568)
Descriptors: MW 601.79, ALogP 7, HBA 5, HBD 1, PSA 57.94, QED 0.22
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-DLVGFNCXSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. PAX8: PAX8-dependent cytotoxicity Measured in Cell-Based System Using Plate Reader - 7054-06_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 35490 nM (pChEMBL 4.449999809265137)
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)NC2CCCCC2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O1
InChIKey: MJLMJXYCUJDZRA-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 = 8030 nM (pChEMBL 5.090000152587891)
Descriptors: MW 719.85, ALogP 7.12, HBA 6, HBD 4, PSA 132.47, QED 0.24
Compound (SMILES): C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)CCC(F)(F)F)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)Cc1ccc(C(F)(F)F)cc1
InChIKey: QKQHOPFIEPLIHC-QAAVFVPKSA-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 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 689.74, ALogP 6.91, HBA 6, HBD 2, PSA 91.34, QED 0.28
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H]2C=C[C@@H](CC(=O)N3CCC(Cc4ccccc4)CC3)O[C@@H]2CO)cc1
InChIKey: BTASCBMIIFGVQJ-SKBVVQJISA-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 = 13290 nM (pChEMBL 4.880000114440918)
Descriptors: MW 498.65, ALogP 2.83, HBA 5, HBD 2, PSA 95.94, QED 0.55
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-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 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 740.32, ALogP 5.4, HBA 8, HBD 2, PSA 142.55, QED 0.3
Compound (SMILES): COc1ccccc1S(=O)(=O)N1CC[C@H]2[C@@H](CO)N(C)c3ccc(-c4ccc(C#N)cc4)cc3[C@H]21
InChIKey: NYTCAOOKEJKECI-WBWMCNGVSA-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 = 38090 nM (pChEMBL 4.420000076293945)
Descriptors: MW 489.6, ALogP 3.8, HBA 6, HBD 1, PSA 93.87, QED 0.59
Compound (SMILES): N#C[C@@H]1[C@H](c2ccc(-c3ccccc3F)cc2)[C@@H](CO)N1C(=O)Cc1ccccc1
InChIKey: HMXVJCCZZGCYFV-OYRHQHFDSA-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 = 17270 nM (pChEMBL 4.760000228881836)
Descriptors: MW 400.45, ALogP 3.91, HBA 3, HBD 1, PSA 64.33, QED 0.71
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccncc2)Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2CC1=O
InChIKey: AGQRDMGTSVKJPI-BALWLHIASA-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 = 5690 nM (pChEMBL 5.25)
Descriptors: MW 599.65, ALogP 5.03, HBA 6, HBD 3, PSA 107.03, QED 0.34
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-FXZPAHAQSA-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 = 18920 nM (pChEMBL 4.71999979019165)
Descriptors: MW 555.72, ALogP 4.98, HBA 5, HBD 2, PSA 82.11, QED 0.39
Compound (SMILES): C[C@@H]1CN([C@@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@@H]1CN(C)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: SBCSAGYIHFXSSQ-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 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 643.73, ALogP 5.54, HBA 6, HBD 1, PSA 92.08, QED 0.3
Compound (SMILES): CN1c2ccc(-c3ccccc3)cc2[C@@H]2[C@@H](CCN2C(=O)NC2CCCCC2)[C@@H]1CO
InChIKey: FXJNLPDGOMRLCK-TUSQITKMSA-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 = 11120 nM (pChEMBL 4.949999809265137)
Descriptors: MW 419.57, ALogP 4.57, HBA 3, HBD 2, PSA 55.81, QED 0.77
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-ZRLASMASSA-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 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 605.76, ALogP 4.53, HBA 7, HBD 1, PSA 101.31, 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)Cc2ccc(C(F)(F)F)cc2)OCCCC[C@H](C)O3)cc1
InChIKey: LFZLAWVTNRSJHJ-PUNARZIMSA-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 = 10810 nM (pChEMBL 4.96999979019165)
Descriptors: MW 735.87, ALogP 6.44, HBA 8, HBD 2, PSA 117.64, QED 0.24
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)[C@H](Cc2ccccc2)N(C)C)OCc2ccccc2-c2c(n(C)c3ccccc23)C1=O
InChIKey: UJZHWGMAKJZUOC-QRSNXCHESA-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 = 16420 nM (pChEMBL 4.789999961853027)
Descriptors: MW 610.8, ALogP 4.83, HBA 6, HBD 1, PSA 78.25, QED 0.31
Compound (SMILES): C[C@H]1CN([C@@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@H]1CN(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: IRKUNQWGDWYEPQ-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 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 620.73, ALogP 4.43, HBA 8, HBD 1, PSA 135.22, QED 0.24
Compound (SMILES): COC(=O)[C@]12C[C@H](CC(=O)NCCc3ccccc3OC)C(=O)N(Cc3ccccc3)C1=C[C@H](C(C)(C)C)O[C@@H]2C
InChIKey: ZWOOGKOJFCFNJF-LTJKKWLXSA-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 = 7346 nM (pChEMBL 5.130000114440918)
Descriptors: MW 562.71, ALogP 4.67, HBA 6, HBD 1, PSA 94.17, QED 0.45
Compound (SMILES): CCCCCCCCN1C(=O)[C@@H](CC(=O)NCCc2ccccc2OC)C[C@@]2(C(=O)OC)C1=C[C@H](C(C)(C)C)O[C@@H]2C
InChIKey: DCQOKFYUWPAURR-RNIUERASSA-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 = 6934 nM (pChEMBL 5.159999847412109)
Descriptors: MW 584.8, ALogP 5.83, HBA 6, HBD 1, PSA 94.17, QED 0.22
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-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 = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 719.87, ALogP 6.74, HBA 7, HBD 2, PSA 108.41, QED 0.25
Compound (SMILES): C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cccs3)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)Cc1ccc(C(F)(F)F)cc1
InChIKey: LGFCYAUQAJYOOY-HSFWNXDSSA-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 = 25210 nM (pChEMBL 4.599999904632568)
Descriptors: MW 711.87, ALogP 6.5, HBA 8, HBD 2, PSA 108.41, QED 0.26
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@@H]1CN(C)C(=O)Cc1ccncc1
InChIKey: FICXZKZQFHEYNI-VHFRWLAGSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. PAX8: PAX8-dependent cytotoxicity Measured in Cell-Based System Using Plate Reader - 7054-06_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 539.7, ALogP 3.09, HBA 6, HBD 1, PSA 100.04, QED 0.57
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(C(F)(F)F)cc3)ccc2O1
InChIKey: APBVAIRGVGPFOM-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 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 698.78, ALogP 6.92, HBA 6, HBD 3, PSA 120.44, QED 0.25
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)Cc1ccc(Cl)c(Cl)c1
InChIKey: JUEHVKXRGUAEIX-ZCKQCUHLSA-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 = 6740 nM (pChEMBL 5.170000076293945)
Descriptors: MW 753.69, ALogP 8.58, HBA 6, HBD 3, PSA 103.37, QED 0.21
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-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 = 4510 nM (pChEMBL 5.349999904632568)
Descriptors: MW 751.35, ALogP 7.25, HBA 7, HBD 3, PSA 137.51, QED 0.17
Compound (SMILES): CC(=O)Nc1cccc(-c2cc(N3CCN(CCO)CC3)n3nccc3n2)c1
InChIKey: ZVJNQGUGXVTZRR-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 = 27640 nM (pChEMBL 4.559999942779541)
Descriptors: MW 380.45, ALogP 1.47, HBA 7, HBD 2, PSA 86, QED 0.7
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-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 = 8570 nM (pChEMBL 5.070000171661377)
Descriptors: MW 723.83, ALogP 6.57, HBA 7, HBD 2, PSA 108.41, QED 0.24
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCc4ccccc4C3)O[C@H](CO)[C@@H]1O2
InChIKey: HHNPVBFCYHNCMG-SYBYNBCQSA-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 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 581.59, ALogP 5.32, HBA 5, HBD 3, PSA 100.13, QED 0.38
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(=O)N([C@H](COC(=O)Nc3ccccc3)Cc3ccccc3)CC2)cc1
InChIKey: VXSDZUHINATVIK-VWLOTQADSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69448 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 521.64, ALogP 4.08, HBA 5, HBD 1, PSA 96.02, QED 0.48
Compound (SMILES): CSc1ccc(CN2CCC(C)(Oc3cnc(Cl)c4ccccc34)C2)cc1
InChIKey: TXUHDBFNUOEKLU-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 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 398.96, ALogP 5.65, HBA 4, HBD 0, PSA 25.36, QED 0.41
Compound (SMILES): C[C@H]1CN([C@@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@@H]1CN(C)S(=O)(=O)c1ccsc1
InChIKey: XFTZCOPLMXQWPM-NOMHHCBYSA-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 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 581.76, ALogP 4.59, HBA 7, HBD 1, PSA 92.08, QED 0.36
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(Cl)c(Cl)c1
InChIKey: CHFYKRHHVBHPRB-GJWZSCNASA-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 = 7420 nM (pChEMBL 5.130000114440918)
Descriptors: MW 685.69, ALogP 7.56, HBA 6, HBD 3, PSA 103.37, QED 0.23
Compound (SMILES): O=C(Nc1ccccc1)N1C[C@@H]2N[C@H](C1)[C@@H]2c1ccc(/C=C/c2ccccc2)cc1
InChIKey: ODCBNSLJZZSZIE-VVVPJILLSA-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 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 395.51, ALogP 4.83, HBA 2, HBD 2, PSA 44.37, QED 0.62
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-DQCZWYHMSA-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 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 571.72, ALogP 3.97, HBA 5, HBD 2, PSA 99.18, QED 0.53
Compound (SMILES): COCCNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@H]2[C@H](CO)O1
InChIKey: JDHDHCLBKAEOSQ-RAKJYXHLSA-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 = 26610 nM (pChEMBL 4.579999923706055)
Descriptors: MW 523.51, ALogP 3.5, HBA 6, HBD 4, PSA 118.15, QED 0.39
Compound (SMILES): COc1ccccc1C#Cc1ccc([C@@H]2[C@@H](C#N)N(C(=O)C3CCCCC3)[C@H]2CO)cc1
InChIKey: KQRWKULMHJBAKK-RMTZWNOUSA-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 = 6050 nM (pChEMBL 5.21999979019165)
Descriptors: MW 428.53, ALogP 3.85, HBA 4, HBD 1, PSA 73.56, QED 0.75
Compound (SMILES): O=C(C1CC1)N1C[C@@H]2N[C@H](C1)[C@@H]2c1ccc(-c2cccc(F)c2)cc1
InChIKey: RJDMMVWENDWXNN-PMOLBWCYSA-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 = 6380 nM (pChEMBL 5.199999809265137)
Descriptors: MW 336.41, ALogP 3.17, HBA 2, HBD 1, PSA 32.34, QED 0.93
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)Nc3ccccc3)ccc2O1
InChIKey: VEYXNSARLJIJRR-WYOWBBOASA-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 = 4860 nM (pChEMBL 5.309999942779541)
Descriptors: MW 684.8, ALogP 7.28, HBA 6, HBD 3, PSA 103.37, QED 0.23
Compound (SMILES): Cc1cccc(-c2ccc([C@H]3[C@@H]4CN(C(=O)Nc5ccc(C(F)(F)F)cc5)C[C@H]3N4)cc2)c1
InChIKey: XTIKKGTWTHKNHJ-BKFWDETESA-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 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 451.49, ALogP 5.65, HBA 2, HBD 2, PSA 44.37, QED 0.54
Compound (SMILES): O=C(Cc1cccnc1)N1CCCCN2[C@H](C1)[C@H](c1ccc(/C=C/c3ccccc3)cc1)[C@@H]2CO
InChIKey: PMMZXIZMKPITAD-VWEFUHOQSA-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 = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 467.61, ALogP 4.25, HBA 4, HBD 1, PSA 56.67, QED 0.55
Compound (SMILES): CCCC#Cc1ccc([C@@H]2[C@H](C#N)N(S(=O)(=O)c3cccc(F)c3)[C@H]2CO)cc1
InChIKey: ROAIBYPNVKCDRA-FDFHNCONSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 5570 nM (pChEMBL 5.25)
Descriptors: MW 412.49, ALogP 3.02, HBA 4, HBD 1, PSA 81.4, QED 0.77
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)Nc3cccc4ccccc34)c2O[C@@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: NPOUMSIYVDQJDX-NPKFRGRUSA-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 = 5690 nM (pChEMBL 5.25)
Descriptors: MW 651.19, ALogP 5.68, HBA 6, HBD 3, PSA 128.28, QED 0.23
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)Cc1ccccc1
InChIKey: RBOAJFBNHJWMOW-ZIZQKJAQSA-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 = 9490 nM (pChEMBL 5.019999980926514)
Descriptors: MW 684.8, ALogP 7.28, HBA 6, HBD 3, PSA 103.37, QED 0.23
Compound (SMILES): C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccc4c(c3)OCO4)ccc2O[C@@H]1CN(C)CC1CCCCC1
InChIKey: RFZFPTSDEPYSRK-MWXNICTNSA-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 = 31180 nM (pChEMBL 4.510000228881836)
Descriptors: MW 580.73, ALogP 4.72, HBA 7, HBD 3, PSA 112.6, QED 0.41
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2[nH]c3ccc(Br)cc3c2-c2ccccc2)cc1
InChIKey: IQQPXTGQJUACIQ-AFUMVMLFSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 448.32, ALogP 5.37, HBA 3, HBD 2, PSA 66.48, QED 0.32
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)Nc3ccc4c(c3)OCO4)ccc2O1
InChIKey: WRYGCPSZOBAIIH-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 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 728.81, ALogP 7.01, HBA 8, HBD 3, PSA 121.83, QED 0.23
Compound (SMILES): CC(C)Nc1ncnc2c1ncn2[C@H]1CN(Cc2ccc(Cl)cc2)C[C@@H](CO)O1
InChIKey: SOEOPFCQMOEQPR-DLBZAZTESA-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 416.91, ALogP 2.69, HBA 8, HBD 2, PSA 88.33, QED 0.64
Compound (SMILES): O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12.[Na+].[Na+]
InChIKey: UWBXIFCTIZXXLS-UHFFFAOYSA-L
Target: Protein translocase subunit SecA 1 (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: O06446
Assay: Inhibition of Staphylococcus aureus ATCC 35556 SecA1 expressed in Escherichia coli BL21-gammaDE3 assessed as reduction in intrinsic ATPase activity incubated for 3 hrs measured by malachite green colorimetric method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 973.67, ALogP 9, HBA 4, HBD 2, PSA 87.74, QED 0.09
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)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: RPNLMNYQLLWISV-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 = 6830 nM (pChEMBL 5.170000076293945)
Descriptors: MW 740.32, ALogP 5.4, HBA 8, HBD 2, PSA 142.55, QED 0.3
Compound (SMILES): O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccc3c(c2)OCO3)O1)Nc1ccc(-c2ccccc2)cc1
InChIKey: OJBHRHOQEWVARJ-BXAWWBQVSA-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 = 9110 nM (pChEMBL 5.039999961853027)
Descriptors: MW 530.62, ALogP 4.22, HBA 7, HBD 2, PSA 89.49, QED 0.49
Compound (SMILES): COc1cccc(-c2ccc([C@H]3[C@@H](CO)N(C(=O)Cc4ccccc4)[C@H]3C#N)cc2)c1
InChIKey: DMVFOJPWTDQZAN-BFLUCZKCSA-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 412.49, ALogP 3.78, HBA 4, HBD 1, PSA 73.56, QED 0.67
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-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 = 4210 nM (pChEMBL 5.380000114440918)
Descriptors: MW 685.79, ALogP 6.67, HBA 7, HBD 3, PSA 116.26, QED 0.24
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc2ccc(-c4ccccc4)cc2)O3)cc1
InChIKey: RZMKFQMJULYPIX-IGHHUVOLSA-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 657.83, ALogP 5.44, HBA 7, HBD 2, PSA 108.41, QED 0.22