lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1oc([C@@H]2NC[C@@H](O)[C@H]2O)cc1C(=O)NC(C)C
InChIKey: VHRUAYMCMAKGDX-ADEWGFFLSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibitor concentration against alpha-L-Fucosidase from Human placenta
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 268.31, ALogP 0.09, HBA 5, HBD 4, PSA 94.73, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)[C@](C)(Cc2ccc(OCCN3CCCCC3)cc2)C(=O)NO)cc1
InChIKey: FLIOXLIZONFFSH-XMMPIXPASA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of matrix metalloprotease-13
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 476.6, ALogP 2.84, HBA 7, HBD 2, PSA 105.17, QED 0.4
Compound (SMILES): CC[C@@H](C)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=N)N)[C@H]1NC(C)=O
InChIKey: BKSBSWKRQZCHQR-UYZPKGHCSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringenes neuraminidase activity using 4-methylumbelliferyl-1-alpha-D-N-acetylneuramic acid sodium salt hydrate as substrate by fluorescence based assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 312.37, ALogP -0.06, HBA 4, HBD 5, PSA 137.53, QED 0.34
Compound (SMILES): CC[C@H]1NC[C@@H](O)[C@@H]1O
InChIKey: DPKVFORGPDPGQG-HSUXUTPPSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Concentration that causes 50% inhibition of mammalian alpha-glucosidase (lysosomal) was determined in rat liver
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 131.18, ALogP -0.91, HBA 3, HBD 3, PSA 52.49, QED 0.43
Compound (SMILES): CC[C@H]1Cc2c(ccc(O)c2O)[C@H](CN)O1
InChIKey: YNUUJSAVGPCWBG-CPCISQLKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity using [3H]-spiperone radioligand competitive binding assay against dopamine receptor D2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 223.27, ALogP 1.45, HBA 4, HBD 3, PSA 75.71, QED 0.66
Compound (SMILES): OC[C@H]1N[C@H](CO)[C@@H](O)C(O)[C@@H]1O
InChIKey: CLVUFWXGNIFGNC-KVTDHHQDSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibitory activity measured against alpha-L-fucosidase of bovine epididymis by colorimetric assay using the D-glucose oxidase-peroxidase method
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 193.2, ALogP -3.61, HBA 6, HBD 6, PSA 113.18, QED 0.27
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2ccccc2C1CN1CCCC1.O=C(O)C(O)C(O)C(=O)O
InChIKey: AWMJSBTWSRJJOZ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Affinity for opioid receptor delta sites
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 403.35, ALogP 4.76, HBA 2, HBD 0, PSA 23.55, QED 0.74
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1)N1CCc2ccccc2[C@H]1CN1CCCC1
InChIKey: YOLQXHYBPFPWEI-OAQYLSRUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity was measured on opioid receptor delta sites.
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 402.46, ALogP 4.47, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): CCO.CN(C)CC1c2ccccc2CCN1C(=O)Cc1ccc(Cl)c(Cl)c1.O=C(O)C(O)C(O)C(=O)O
InChIKey: JWVNTYAIFVDODJ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity was measured on opioid receptor delta sites.
Measurement: Ki = 746 nM (pChEMBL 6.130000114440918)
Descriptors: MW 377.32, ALogP 4.22, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): C[C@H]1OC(=O)N(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@H]1c1ccc(F)c(F)c1
InChIKey: DTYAFBJXWWLRMA-WAIKUNEKSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Tested for binding affinity against recombinant human Alpha-1D adrenergic receptor using [125I]-HEAT in competition binding assay
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 475.51, ALogP 4.97, HBA 4, HBD 1, PSA 61.88, QED 0.6
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-GGUMNFRJSA-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 = 58.9 nM (pChEMBL 7.230000019073486)
Descriptors: MW 567.11, ALogP 3.41, HBA 6, HBD 3, PSA 128.28, QED 0.45
Compound (SMILES): CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C
InChIKey: COAZBYNBHJTJDZ-UTSVKBTJSA-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 = 8110 nM (pChEMBL 5.090000152587891)
Descriptors: MW 679.78, ALogP 6.19, HBA 6, HBD 4, PSA 132.47, QED 0.28
Compound (SMILES): CCOC(=O)[C@]12CCC=C1N(CCC1=CCCCC1)C(=O)[C@H](CC(=O)NCCc1ccccc1OC)C2
InChIKey: ZOEFZYQJLHTQGA-HLADLETHSA-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 = 13292 nM (pChEMBL 4.880000114440918)
Descriptors: MW 508.66, ALogP 4.71, HBA 5, HBD 1, PSA 84.94, QED 0.35
Compound (SMILES): C#CCNC(=O)c1cc(-c2ccccc2)sc1N
InChIKey: JRXAWCPQHCUZHZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 assessed as reduction in conversion of linoleic acid to 13(S)-HpODE incubated for 10 mins followed by linoleic acid addition by UV-absorbance analysis
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 256.33, ALogP 2.36, HBA 3, HBD 2, PSA 55.12, QED 0.83
Compound (SMILES): N#Cc1ccc(-c2ccc([C@@H]3[C@@H]4CN(C(=O)C5CC5)C[C@H]3N4)cc2)cc1
InChIKey: ATIHAMHNTQOTSK-AERCQKQUSA-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 343.43, ALogP 2.9, HBA 3, HBD 1, PSA 56.13, QED 0.93
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3cc(C#Cc4ccncc4)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@@H]2C)cc1
InChIKey: GOIFBKSVWMRRGJ-UXWDXCIHSA-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 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 583.73, ALogP 2.88, HBA 7, HBD 1, PSA 117.11, QED 0.44
Compound (SMILES): C[C@@H]1CCCCO[C@@H](CN(C)C(=O)Cc2ccccc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O1
InChIKey: UTVLUISVXZSARP-ZUDLYUOYSA-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 = 4870 nM (pChEMBL 5.309999942779541)
Descriptors: MW 712.81, ALogP 6.85, HBA 6, HBD 3, PSA 120.44, QED 0.24
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc2ccc(C(F)(F)F)cc2)OCCCC[C@@H](C)O3)cc1
InChIKey: ZBBNPLMVFVREHD-GBJJYOARSA-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 719.87, ALogP 6.74, HBA 7, HBD 2, PSA 108.41, QED 0.25
Compound (SMILES): O=C(Nc1cccc(F)c1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#Cc4ccccc4)cc3)[C@H]2C1
InChIKey: JPEXCUQWYOSJCT-NLDZOOGBSA-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 = 15440 nM (pChEMBL 4.809999942779541)
Descriptors: MW 483.59, ALogP 4.68, HBA 3, HBD 2, PSA 55.81, QED 0.53
Compound (SMILES): COc1ccc(-c2ccc([C@@H]3[C@@H]4CN(Cc5cc(OC)cc(OC)c5)C[C@H]3N4)cc2)cc1
InChIKey: YPLQICBDQSJPHH-UQWUFBTJSA-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 430.55, ALogP 4.32, HBA 5, HBD 1, PSA 42.96, QED 0.6
Compound (SMILES): Cc1cccc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@@H](CC(=O)Nc4ccc(-c5ccccc5)cc4)CC[C@H]32)c1
InChIKey: LOPBZILAZMWERO-HTCHUFIESA-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 = 10650 nM (pChEMBL 4.96999979019165)
Descriptors: MW 550.68, ALogP 3.99, HBA 6, HBD 2, PSA 105.17, QED 0.48
Compound (SMILES): COc1cccc(C#Cc2ccc([C@@H]3[C@H](C#N)N(C(=O)c4ccccn4)[C@H]3CO)cc2)c1
InChIKey: RQNIZPLHIPGYGU-CCDWMCETSA-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 = 11940 nM (pChEMBL 4.920000076293945)
Descriptors: MW 423.47, ALogP 2.98, HBA 5, HBD 1, PSA 86.45, QED 0.65
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N(C)C[C@@H]1OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C
InChIKey: PXOSMEYXQXLIQR-XYSYJMIKSA-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 = 10420 nM (pChEMBL 4.980000019073486)
Descriptors: MW 741.33, ALogP 4.86, HBA 10, HBD 2, PSA 168.58, QED 0.31
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-HNMNOHOESA-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 = 13160 nM (pChEMBL 4.880000114440918)
Descriptors: MW 594.66, ALogP 3.5, HBA 7, HBD 1, PSA 105.61, QED 0.45
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(-c3ccccc3)cc2)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2CC1=O
InChIKey: ZMUNMDKTHUEIDP-XUKQSAIQSA-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 = 27140 nM (pChEMBL 4.570000171661377)
Descriptors: MW 645.8, ALogP 5.57, HBA 6, HBD 2, PSA 99.18, QED 0.23
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-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 = 19020 nM (pChEMBL 4.71999979019165)
Descriptors: MW 684.8, ALogP 7.28, HBA 6, HBD 3, PSA 103.37, QED 0.23
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@H](CC(=O)NCc4ccccc4F)O[C@H](CO)[C@H]2O3)c1
InChIKey: UQAGOAYYXRCKNS-GUSOMZPTSA-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 = 16090 nM (pChEMBL 4.789999961853027)
Descriptors: MW 556.61, ALogP 3.34, HBA 7, HBD 3, PSA 123.19, QED 0.37
Compound (SMILES): O=C(N[C@H](C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1Cl)C1CCCCC1)c1cccs1
InChIKey: XHLNJWXAKMPVEX-GMAHTHKFSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 10486 nM (pChEMBL 4.980000019073486)
Descriptors: MW 502.08, ALogP 4.43, HBA 4, HBD 2, PSA 78.51, QED 0.56
Compound (SMILES): COc1ccccc1S(=O)(=O)N(C)C[C@H]1Oc2cc(C#CCC3CCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C
InChIKey: LUSCQGWIOGZNHP-UXWDXCIHSA-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 = 7590 nM (pChEMBL 5.119999885559082)
Descriptors: MW 604.79, ALogP 3.72, HBA 7, HBD 1, PSA 113.45, QED 0.46
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)OCc2ccccc2-c2c(n(C)c3ccccc23)C1=O
InChIKey: RZBAHHBRQVWZMS-UGIZIUIESA-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 = 17070 nM (pChEMBL 4.769999980926514)
Descriptors: MW 617.79, ALogP 7.13, HBA 6, HBD 1, PSA 67.17, QED 0.2
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCCN3[C@H](CO)[C@H](c4ccc(C#CC(C)C)cc4)[C@H]3C2)cc1
InChIKey: LTCKXKPUWWMYLE-ZONZVBGPSA-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 = 10430 nM (pChEMBL 4.980000019073486)
Descriptors: MW 482.65, ALogP 3.32, HBA 5, HBD 1, PSA 70.08, QED 0.66
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)C[C@H]2OCCCC[C@H](C)Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1
InChIKey: HDHYOMUMYQWAQB-NAJARDBOSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 735.9, ALogP 4.75, HBA 9, HBD 2, PSA 151.78, 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)CC2CCCCC2)OCCCC[C@@H](C)O3)cc1
InChIKey: BACUFSHCHJQBQC-PQKZQXQFSA-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 652.88, ALogP 6.65, HBA 7, HBD 3, PSA 112.6, QED 0.28
Compound (SMILES): N#C[C@H]1[C@@H](c2ccc(C#Cc3ccc(F)cc3)cc2)[C@H](CO)N1C(=O)Nc1ccc(F)cc1
InChIKey: RIMLVFYSAWNNSE-CCDWMCETSA-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 = 12290 nM (pChEMBL 4.909999847412109)
Descriptors: MW 443.45, ALogP 4.25, HBA 3, HBD 2, PSA 76.36, QED 0.59
Compound (SMILES): N#C[C@H]1[C@H](c2ccc(C#CC3CCCCC3)cc2)[C@H](CO)N1C(=O)Nc1ccc(F)cc1
InChIKey: YCVPOIPDKZIJEU-SDHOMARFSA-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 = 20770 nM (pChEMBL 4.679999828338623)
Descriptors: MW 431.51, ALogP 4.64, HBA 3, HBD 2, PSA 76.36, QED 0.7
Compound (SMILES): Cc1cccc(S(=O)(=O)N2CC[C@@H]3[C@H](CO)Nc4ccc(C5=CCCCC5)cc4[C@@H]32)c1
InChIKey: IAHOTLKAHQEIHC-IEZKXTBUSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 10930 nM (pChEMBL 4.960000038146973)
Descriptors: MW 438.59, ALogP 4.49, HBA 4, HBD 2, PSA 69.64, QED 0.74
Compound (SMILES): O=C(C=Cc1ccc(OCc2ccccc2)cc1)c1c(F)cccc1F
InChIKey: HVHROOIVCVTTKV-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 > 91189 nM (pChEMBL 4.039999961853027)
Descriptors: MW 350.36, ALogP 5.44, HBA 2, HBD 0, PSA 26.3, QED 0.44
Compound (SMILES): COc1ccccc1C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1cccnc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O
InChIKey: AWBBMFXXCINDIY-RLPNJSHFSA-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 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 549.69, ALogP 3.39, HBA 7, HBD 1, PSA 92.2, QED 0.45
Compound (SMILES): O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2cccc(F)c2)O1)NCC1CCCCC1
InChIKey: LWYACWLHCWNNJE-NEWJYFPISA-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 = 33960 nM (pChEMBL 4.46999979019165)
Descriptors: MW 448.58, ALogP 3.02, HBA 5, HBD 2, PSA 71.03, QED 0.7
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(N3CCN(C)CC3)cc2)cn2c(-c3cccc(C(=O)N(C)C)c3)cnc12
InChIKey: JBNMIMQFGFOWEL-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 = 8580 nM (pChEMBL 5.070000171661377)
Descriptors: MW 496.62, ALogP 4.08, HBA 6, HBD 1, PSA 73.19, QED 0.45
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-MBWUYLOXSA-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 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 610.22, ALogP 4.52, HBA 7, HBD 1, PSA 99.62, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C[C@@H]2OCCCC[C@H](C)Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1
InChIKey: HXECTXYQHLRECE-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 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 719.9, ALogP 5.05, HBA 8, HBD 2, PSA 142.55, QED 0.31
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(Cl)cc3)ccc2O1
InChIKey: UNHQPQAZOJFQIT-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 = 5520 nM (pChEMBL 5.260000228881836)
Descriptors: MW 756.77, ALogP 5.91, HBA 8, HBD 2, PSA 142.55, QED 0.27
Compound (SMILES): C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O1
InChIKey: ORTMWWQHMCADOR-HOPFVHLTSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 8680 nM (pChEMBL 5.059999942779541)
Descriptors: MW 741.18, ALogP 7.38, HBA 7, HBD 2, PSA 108.41, QED 0.24
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1nc(-c2ccc(Cl)cc2)cs1
InChIKey: ZXYZJLZJIDNEAK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR T877A mutant in human LNCAP cells assessed as inhibition of DHT-induced proliferation after 48 hrs by MTT assay
Measurement: IC50 = 26240 nM (pChEMBL 4.579999923706055)
Descriptors: MW 340.79, ALogP 4.26, HBA 4, HBD 0, PSA 50.27, QED 0.65
Compound (SMILES): C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccc(F)cc3)c2O[C@H]1CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: PCDNLARAOAHRSP-DGUDUIIESA-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 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 631.63, ALogP 5.87, HBA 5, HBD 4, PSA 123.24, QED 0.24
Compound (SMILES): COC1=Nc2ccccc2N2CCN=C12
InChIKey: KCSSTCUCYHIEQD-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 = 2071 nM (pChEMBL 5.679999828338623)
Descriptors: MW 201.23, ALogP 1.6, HBA 4, HBD 0, PSA 37.19, QED 0.64
Compound (SMILES): CCOC(=O)N1CCN(C(C(=O)NC2CCCC2)C(C)C)CC1
InChIKey: CFZQZYJEADPAPA-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 = 12180 nM (pChEMBL 4.909999847412109)
Descriptors: MW 325.45, ALogP 1.84, HBA 4, HBD 1, PSA 61.88, QED 0.84
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-RUJGDQLBSA-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 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 740.32, ALogP 5.4, HBA 8, HBD 2, PSA 142.55, QED 0.3
Compound (SMILES): C[C@@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O1
InChIKey: UNHQPQAZOJFQIT-RUJGDQLBSA-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 = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 756.77, ALogP 5.91, HBA 8, HBD 2, PSA 142.55, QED 0.27
Compound (SMILES): C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)C(=O)c1ccccc1
InChIKey: APBVAIRGVGPFOM-FYZNHFMZSA-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 = 5180 nM (pChEMBL 5.289999961853027)
Descriptors: MW 698.78, ALogP 6.92, HBA 6, HBD 3, PSA 120.44, QED 0.25
Compound (SMILES): O=C(N[C@H](C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1Cl)c1ccccc1)c1ccccc1
InChIKey: RTTZXIJAYAHYSY-DQEYMECFSA-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 = 5987 nM (pChEMBL 5.21999979019165)
Descriptors: MW 490, ALogP 4.16, HBA 3, HBD 2, PSA 78.51, QED 0.5
Compound (SMILES): C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccc(-c3ccccc3)cc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O
InChIKey: AXBJPSYRCLUHNL-CYOUBLJMSA-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 = 5270 nM (pChEMBL 5.28000020980835)
Descriptors: MW 562.73, ALogP 3.99, HBA 6, HBD 2, PSA 90.31, QED 0.42
Compound (SMILES): COc1ccc(NC(=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: MQYRYLVPTZBBHK-NUNJUMJCSA-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 = 5710 nM (pChEMBL 5.239999771118164)
Descriptors: MW 714.83, ALogP 7.29, HBA 7, HBD 3, PSA 112.6, QED 0.21
Compound (SMILES): O=C(Nc1ccccc1)N1CCCCN2[C@H](C1)[C@@H](c1ccc(C#Cc3ccccc3)cc1)[C@@H]2CO
InChIKey: BNRMNWOQADUHFD-SSBOKUKZSA-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 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 465.6, ALogP 4.54, HBA 3, HBD 2, PSA 55.81, QED 0.56
Compound (SMILES): C[C@@H]1CCCCO[C@H](CN(C)Cc2ccc(C(F)(F)F)cc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O1
InChIKey: UQRVVYXDOOLUAO-SUCLBKFRSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 5170 nM (pChEMBL 5.289999961853027)
Descriptors: MW 723.83, ALogP 6.57, HBA 7, HBD 2, PSA 108.41, QED 0.24
Compound (SMILES): Nc1nc(=O)n(C2CC(O)C(CO)O2)cc1Cl
InChIKey: NGGRGTWYSXYVDK-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based screening assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: IC50 > 67642 nM (pChEMBL 4.170000076293945)
Descriptors: MW 261.67, ALogP -0.88, HBA 7, HBD 3, PSA 110.6, QED 0.64
Compound (SMILES): CCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1Cl)c1ccccc1
InChIKey: KOHGCRLJNZXDJH-SFTDATJTSA-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 = 6888 nM (pChEMBL 5.159999847412109)
Descriptors: MW 457.96, ALogP 3.48, HBA 4, HBD 2, PSA 87.74, QED 0.63
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-UWWLJTJFSA-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 = 8770 nM (pChEMBL 5.059999942779541)
Descriptors: MW 698.78, ALogP 6.92, HBA 6, HBD 3, PSA 120.44, QED 0.25
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1Cl
InChIKey: CKUPHHILFUTXSL-VXKWHMMOSA-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 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 524.88, ALogP 4.75, HBA 3, HBD 2, PSA 78.51, QED 0.52
Compound (SMILES): C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O1
InChIKey: QMCFBRPLMVFDBX-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 = 8480 nM (pChEMBL 5.070000171661377)
Descriptors: MW 740.28, ALogP 7.09, HBA 7, HBD 2, PSA 108.41, QED 0.24
Compound (SMILES): CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O
InChIKey: ULJKHWQRDIVXQP-SWYRRKHMSA-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 566.72, ALogP 3.31, HBA 6, HBD 1, PSA 104.22, QED 0.52
Compound (SMILES): C[C@@H]1CCCCO[C@H](CN(C)Cc2ccc(C(F)(F)F)cc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O1
InChIKey: UIKXZKCHSBRXDR-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 = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 705.84, ALogP 6.43, HBA 7, HBD 2, PSA 108.41, QED 0.26
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: KRABOCAJHYGCGX-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 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 713.8, ALogP 7.31, HBA 6, HBD 4, PSA 132.47, QED 0.2
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)OCCCC[C@H](C)O3)cc1
InChIKey: KOTALHGNILEDKF-CBUCOWSNSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 748.86, ALogP 6.77, HBA 7, HBD 3, PSA 137.51, QED 0.23
Compound (SMILES): C[C@H]1CCCCO[C@H](CN(C)Cc2ccc(Cl)c(Cl)c2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O1
InChIKey: JUEHVKXRGUAEIX-FOXNFBMGSA-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 = 9260 nM (pChEMBL 5.03000020980835)
Descriptors: MW 753.69, ALogP 8.58, HBA 6, HBD 3, PSA 103.37, QED 0.21
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@@H](C)CCCCO[C@@H]1CN(C)C(=O)NC1CCCCC1
InChIKey: MJLMJXYCUJDZRA-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 = 4460 nM (pChEMBL 5.349999904632568)
Descriptors: MW 719.85, ALogP 7.12, HBA 6, HBD 4, PSA 132.47, QED 0.24
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(F)cc1F)C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1Cl
InChIKey: HDMQPYABMQUTEH-UNMCSNQZSA-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 = 4654 nM (pChEMBL 5.329999923706055)
Descriptors: MW 528.02, ALogP 3.27, HBA 4, HBD 2, PSA 95.58, QED 0.52
Compound (SMILES): O=C(C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccc(Oc2ccccc2)cc1
InChIKey: BHEWHBNGLCOXBN-SWADQOEESA-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 = 6150 nM (pChEMBL 5.210000038146973)
Descriptors: MW 618.68, ALogP 5.12, HBA 7, HBD 3, PSA 123.19, QED 0.23
Compound (SMILES): C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O[C@@H]1CN(C)CC1CCCCC1
InChIKey: YELAEPJECDEDIZ-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 = 11680 nM (pChEMBL 4.929999828338623)
Descriptors: MW 592.2, ALogP 4.8, HBA 6, HBD 2, PSA 99.18, QED 0.43
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: GLUFZAGXXRNPTB-DVHCVUMVSA-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 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 607.17, ALogP 4.34, HBA 6, HBD 3, PSA 128.28, QED 0.41
Compound (SMILES): Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2cc(C#CCC3CCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C
InChIKey: DYHTZISNAWRTSH-OUDXUNEISA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PubChem BioAssay. HDL Counter Assay: 3/24 Cytotox Measured in Cell-Based System Using Plate Reader - 2085-02_Inhibitor_Dose_DryPowder_Activity_Set6. (Class of assay: confirmatory) 
Measurement: AC50 = 47060 nM (pChEMBL 4.329999923706055)
Descriptors: MW 572.73, ALogP 4.16, HBA 7, HBD 2, PSA 125.21, QED 0.5
Compound (SMILES): N#C[C@@H]1[C@@H](c2ccc(-c3ccccc3F)cc2)[C@@H](CO)N1C(=O)C1CCC1
InChIKey: SZGIAZFJUSIEGL-NJDAHSKKSA-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 = 8880 nM (pChEMBL 5.050000190734863)
Descriptors: MW 364.42, ALogP 3.47, HBA 3, HBD 1, PSA 64.33, QED 0.9
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: PVQMHFFEVRVVRW-KFDHSVMUSA-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 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 619.12, ALogP 4.66, HBA 6, HBD 3, PSA 128.28, QED 0.34
Compound (SMILES): O=C(CC1CCCC1)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1Cl)c1ccccc1
InChIKey: AMXGWCMJIJSVJQ-AHWVRZQESA-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 = 6569 nM (pChEMBL 5.179999828338623)
Descriptors: MW 496.05, ALogP 4.43, HBA 3, HBD 2, PSA 78.51, QED 0.54
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)Cc1ccc(Cl)c(Cl)c1
InChIKey: RXIJSVCALBVVES-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 = 9930 nM (pChEMBL 5)
Descriptors: MW 706.73, ALogP 6.72, HBA 7, HBD 2, PSA 108.41, QED 0.25
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccncc3)cc2O[C@H]1CN(C)C(=O)C1CCCCC1
InChIKey: IWQNNKDPHUKXGW-LOYIFYEOSA-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 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 539.7, ALogP 3.29, HBA 6, HBD 1, PSA 100.04, QED 0.59
Compound (SMILES): COc1ccccc1S(=O)(=O)N(C)C[C@H]1Oc2cc(C#CCC3CCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C
InChIKey: LUSCQGWIOGZNHP-AWVRMFGXSA-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 604.79, ALogP 3.72, HBA 7, HBD 1, PSA 113.45, QED 0.46
Compound (SMILES): COc1ccc(NC(=O)N2CC(=O)N3[C@@H](CO)[C@@H](c4ccc(/C=C/c5ccccc5)cc4)[C@@H]3C2)cc1
InChIKey: NUNOLATUTKCNJB-AAIMMGKCSA-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 = 5520 nM (pChEMBL 5.260000228881836)
Descriptors: MW 483.57, ALogP 4.07, HBA 4, HBD 2, PSA 82.11, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)C2(C)Cc3c(-c4ccc(N(C)C)cc4)ccnc3O2)cc1OC
InChIKey: JXTYODTVJPDGEU-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 = 730.77 nM (pChEMBL 6.139999866485596)
Descriptors: MW 433.51, ALogP 4.16, HBA 6, HBD 1, PSA 72.92, QED 0.63
Compound (SMILES): C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3cccs3)ccc2O[C@H]1CN(C)Cc1ccc(C(F)(F)F)cc1
InChIKey: RKARMTSJUQLXGR-GOHWNWGWSA-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 = 5330 nM (pChEMBL 5.269999980926514)
Descriptors: MW 625.74, ALogP 4.85, HBA 7, HBD 2, PSA 99.18, QED 0.35
Compound (SMILES): CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccncc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O
InChIKey: XEPXJXDZZKWJNH-UFPGJGBJSA-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 = 5970 nM (pChEMBL 5.21999979019165)
Descriptors: MW 499.68, ALogP 3.38, HBA 6, HBD 1, PSA 82.97, QED 0.59
Compound (SMILES): C[C@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2ccccc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O1
InChIKey: AFIPPTVZZVNDIJ-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 = 7400 nM (pChEMBL 5.130000114440918)
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)Cc2ccc(C(F)(F)F)cc2)OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O
InChIKey: UIKXZKCHSBRXDR-FBTROWELSA-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 = 927 nM (pChEMBL 6.03000020980835)
Descriptors: MW 705.84, ALogP 6.43, HBA 7, HBD 2, PSA 108.41, QED 0.26
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-XCYPXZQJSA-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 734.89, ALogP 6.74, HBA 7, HBD 3, PSA 137.51, QED 0.18
Compound (SMILES): COc1cccc(S(=O)(=O)N2CC[C@@H]3[C@H](CO)Nc4ccc(C5=CCCCC5)cc4[C@@H]32)c1
InChIKey: TXVHSCAQDLOUOF-IEZKXTBUSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 10010 nM (pChEMBL 5)
Descriptors: MW 454.59, ALogP 4.19, HBA 5, HBD 2, PSA 78.87, QED 0.71
Compound (SMILES): C[C@@H]1CCCCO[C@H](CN(C)Cc2ccc(Cl)c(Cl)c2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2O1
InChIKey: CHFYKRHHVBHPRB-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 = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 685.69, ALogP 7.56, HBA 6, HBD 3, PSA 103.37, QED 0.23