lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1c(-c2ccccc2)nc2ncccn12)c1ccccc1
InChIKey: HWIXMLAMTFYZKK-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: PubChem BioAssay. Fluorescence Intensity-based biochemical primary high throughput dose response assay to identify activators of kallikrein-7 (K7) zymogen.   (Class of assay: confirmatory) 
Measurement: EC50 > 69569 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 314.35, ALogP 3.65, HBA 4, HBD 1, PSA 59.29, QED 0.63
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: GGMAXEWLXWJGSF-PEWBXTNBSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at APJ receptor (unknown origin) expressed in CHO cells co-expressing with Calphaq16 assessed as calcium mobilization
Measurement: EC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 1533.83
Compound (SMILES): O=[N+]([O-])c1ccccc1-c1nc(NCc2ccc(-c3cccnc3)cc2)c2ccccc2n1
InChIKey: FUIPGNCKPDZKDI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 433.47, ALogP 5.88, HBA 6, HBD 1, PSA 93.84, QED 0.27
Compound (SMILES): CC1(C)NC(=S)C(C)(C)N1N=O
InChIKey: LEBXDEWWHIETJM-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 > 67532 nM (pChEMBL 4.170000076293945)
Descriptors: MW 187.27, ALogP 1.42, HBA 3, HBD 1, PSA 44.7, QED 0.5
Compound (SMILES): COc1cc(CNC(C)c2ccccc2)cc(Br)c1OCc1ccc(F)cc1.Cl
InChIKey: BFIAWWWDHMUXMR-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. SAR analysis of small molecule inhibitors of SKN-1 in a fluorescence ratio assay.   (Class of assay: confirmatory) 
Measurement: IC50 > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 444.34, ALogP 6.03, HBA 3, HBD 1, PSA 30.49, QED 0.46
Compound (SMILES): O=C(Nc1cc(N2CCCCCC2)ncn1)c1ccccc1
InChIKey: WBTDHYCVVQRPLG-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. SAR analysis of small molecule antagonists of Gli-SUFU in a Wnt3a luminescent reporter assay.   (Class of assay: confirmatory) 
Measurement: IC50 > 21800 nM (pChEMBL 4.6620001792907715)
Descriptors: MW 296.37, ALogP 3.11, HBA 4, HBD 1, PSA 58.12, QED 0.95
Compound (SMILES): Cc1cccc(S(=O)(=O)Nc2cccc(NC(=O)c3ccccc3)c2)c1
InChIKey: ZTNHLNWLOHXBQK-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: PubChem BioAssay. SAR Analysis for the identification of inhibitors of the two-pore domain potassium channel TASK1 (KCNK3).   (Class of assay: confirmatory) 
Measurement: IC50  1452 nM (pChEMBL 5.8379998207092285)
Descriptors: MW 366.44, ALogP 4.05, HBA 3, HBD 2, PSA 75.27, QED 0.72
Compound (SMILES): CCOc1ccccc1NC(=O)c1cccc(NC(=O)C2CCCO2)c1
InChIKey: SBCWVRWOOUBNEI-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: PubChem BioAssay. SAR Analysis for the identification of inhibitors of the two-pore domain potassium channel TASK1 (KCNK3).   (Class of assay: confirmatory) 
Measurement: IC50  129 nM (pChEMBL 6.888999938964844)
Descriptors: MW 354.41, ALogP 3.46, HBA 4, HBD 2, PSA 76.66, QED 0.83
Compound (SMILES): CCOc1ccccc1NC(=O)c1cccc(NC(=O)c2ccccc2Cl)c1
InChIKey: XCNWKUOEFBWHIW-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: PubChem BioAssay. SAR analysis for compounds that inhibit the two-pore domain potassium channel TASK1- Selectivity assay against TASK3 (KCNK9): FluxOR Assay CRC.   (Class of assay: confirmatory) 
Measurement: IC50  2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 394.86, ALogP 5.24, HBA 3, HBD 2, PSA 67.43, QED 0.6
Compound (SMILES): Cc1cccc(NC(=O)CSc2nnc(SCc3ccc(Cl)cc3)s2)c1
InChIKey: CUZSKGYBGSHMEG-UHFFFAOYSA-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 422, ALogP 5.52, HBA 6, HBD 1, PSA 54.88, QED 0.51
Compound (SMILES): C=CCOc1ccc(CN2CCC(CCOc3ccccc3)(C(=O)OCC)CC2)cc1Cl
InChIKey: GBMWGWSGHNQSFC-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Turbidometric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_DryPowder_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50  30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 458, ALogP 5.52, HBA 5, HBD 0, PSA 48, QED 0.33
Compound (SMILES): CCOc1ccccc1NC(=O)c1cccc(NC(=O)C(C)(C)C)c1
InChIKey: LHYHMSKPWHMYRF-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: PubChem BioAssay. SAR Analysis for the identification of inhibitors of the two-pore domain potassium channel TASK1 (KCNK3).   (Class of assay: confirmatory) 
Measurement: IC50  1317 nM (pChEMBL 5.880000114440918)
Descriptors: MW 340.42, ALogP 4.32, HBA 3, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(C(=O)c2ccccc2F)C[C@H]1C
InChIKey: WBHFTEKDUSQRPF-GAKIBJFNSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set6.   (Class of assay: confirmatory) 
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 511.59, ALogP 3.82, HBA 5, HBD 1, PSA 88.18, QED 0.67
Compound (SMILES): C=CCOc1ccc(CN2CCC(CCOc3ccccc3)(C(=O)O)CC2)cc1Cl
InChIKey: IKLBDOANSOESEV-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Turbidometric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_DryPowder_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 429.94, ALogP 5.04, HBA 4, HBD 1, PSA 59, QED 0.54
Compound (SMILES): CCOC(=O)C1(CCOC)CCCN(Cc2ccc(Cl)cc2)C1
InChIKey: DBAIZQCZINYLFF-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Turbidometric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_DryPowder_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50  30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.86, ALogP 3.52, HBA 4, HBD 0, PSA 38.77, QED 0.71
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2cccc(Cl)c2)c1)c1ccccc1
InChIKey: UXOZLQUSVPBIQN-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: PubChem BioAssay. SAR Analysis for the identification of inhibitors of the two-pore domain potassium channel TASK1 (KCNK3).   (Class of assay: confirmatory) 
Measurement: IC50  52 nM (pChEMBL 7.283999919891357)
Descriptors: MW 350.81, ALogP 4.84, HBA 2, HBD 2, PSA 58.2, QED 0.71
Compound (SMILES): CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2cccc(Cl)c2)CC1
InChIKey: ZADZTZLCBNKXHZ-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Turbidometric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_DryPowder_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50  30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 401.93, ALogP 4.95, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): CC(=O)c1ccccc1-c1ncc(C)c(NCc2ccc(-c3cccnc3)cc2)n1
InChIKey: GKZDFQHWVXFJMI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 394.48, ALogP 5.33, HBA 5, HBD 1, PSA 67.77, QED 0.45
Compound (SMILES): COC(=O)[C@]12C=CCN1[C@H](c1ccc(OC)c(OC)c1)c1c(c3ccccc3n1S(=O)(=O)c1ccc(C)cc1)C2
InChIKey: ZVSHKKZGSGXMFJ-GRKNLSHJSA-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 > 67517 nM (pChEMBL 4.171000003814697)
Descriptors: MW 558.66, ALogP 4.63, HBA 8, HBD 0, PSA 87.07, QED 0.25
Compound (SMILES): Cl.OCCNc1nc(Nc2ccccc2F)nc2ccccc12
InChIKey: NFYRJTJZBGAODL-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. Effect of RAD 52 Inhibitors on Growth of CAPAN-1 Cells Measured in Cell-Based System Using Imaging - 7018-03_Inhibitor_Dose_DryPowder_Activity_Set3.   (Class of assay: confirmatory) 
Measurement: AC50 = 31980 nM (pChEMBL 4.5)
Descriptors: MW 298.32, ALogP 2.92, HBA 5, HBD 3, PSA 70.07, QED 0.68
Compound (SMILES): CCOc1ccccc1NC(=O)c1cccc(NC(=O)c2ccccc2OC)c1
InChIKey: FODYNGSZCCNONM-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: PubChem BioAssay. SAR analysis for compounds that inhibit the two-pore domain potassium channel TASK1- Selectivity assay against TASK3 (KCNK9): FluxOR Assay CRC.   (Class of assay: confirmatory) 
Measurement: IC50  1180 nM (pChEMBL 5.927999973297119)
Descriptors: MW 390.44, ALogP 4.6, HBA 4, HBD 2, PSA 76.66, QED 0.62
Compound (SMILES): CCOc1cccc(NC(=O)c2cccc(NC(=O)C3CCCC3)c2)c1
InChIKey: HHDGXMRWMSAWSO-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: PubChem BioAssay. SAR analysis for compounds that inhibit the two-pore domain potassium channel TASK1- Selectivity assay against TASK3 (KCNK9): FluxOR Assay CRC.   (Class of assay: confirmatory) 
Measurement: IC50  4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 352.43, ALogP 4.47, HBA 3, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): CC(O)(COc1ccc(C#N)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: JNGVJMBLXIUVRD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist activity at GAL4-DBD fused rat androgen receptor expressed in UAS-bla 293 cells assessed as reduction in R1881-induced activation incubated for 16 hrs followed by fluorescence substrate addition and measured after 2 hrs by beta lactamase reporter gene assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 389.33, ALogP 3.22, HBA 5, HBD 2, PSA 106.14, QED 0.82
Compound (SMILES): COC(=O)c1cc(Br)cnc1N1CCC(NC2CCCCC2OC)CC1
InChIKey: FPOWWSVUDYAZPF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of OPRK1: fluorescence-based cell-based dose response OPRD1 counterscreen.   (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 426.36, ALogP 3.15, HBA 6, HBD 1, PSA 63.69, QED 0.73
Compound (SMILES): CC(=O)Nc1nc(-c2ccc(S(=O)(=O)N3CCSCC3)cc2)cs1
InChIKey: HLZOPYLGLSPNKN-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of  the thioesterase domain of fatty acid synthase via a fluorescence intensity assay.   (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 383.52, ALogP 2.51, HBA 6, HBD 1, PSA 79.37, QED 0.88
Compound (SMILES): CS(=O)(=O)N1c2ccccc2CCC1C(=O)Nc1ccncc1.O=C(O)C(F)(F)F
InChIKey: QTKRBZYPMIERIY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: PubChem BioAssay. Identification of a glycine sulfonamide based non-MPEP site positive allosteric potentiator (PAM) of mGlu5 (calcium_assay).   (Class of assay: confirmatory) 
Measurement: EC50  10000 nM (pChEMBL 5)
Descriptors: MW 331.4, ALogP 1.8, HBA 4, HBD 1, PSA 79.37, QED 0.93
Compound (SMILES): C/C1=C\C[C@H](OC(=O)c2ccc(O)cc2)/C(C)=C/[C@@H](O)C(C)(C)CCC1
InChIKey: JDZBITULCWBIMC-PHSALREJSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Turbidometric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_DryPowder_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50  2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 358.48, ALogP 4.77, HBA 4, HBD 2, PSA 66.76, QED 0.59
Compound (SMILES): CCCNc1nc(NCc2cccnc2)nc(N2CCOCC2)n1
InChIKey: XYYCVQMJSFUBTL-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. Effect of RAD 52 Inhibitors on Growth of CAPAN-1 Cells Measured in Cell-Based System Using Imaging - 7018-03_Inhibitor_Dose_DryPowder_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50 = 26540 nM (pChEMBL 4.579999923706055)
Descriptors: MW 329.41, ALogP 1.54, HBA 8, HBD 2, PSA 88.09, QED 0.79
Compound (SMILES): OC[C@H]1O[C@H](O[C@]2(CCl)O[C@H](CCl)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1Cl
InChIKey: BAQAVOSOZGMPRM-QBMZZYIRSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to carbonic anhydrase 2 (unknown origin)
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 397.64, ALogP -1.66, HBA 8, HBD 5, PSA 128.84, QED 0.35
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(-c2csc(NC(=O)C3CCC3)n2)cc1
InChIKey: QLSBRJUFWDATKA-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of  the thioesterase domain of fatty acid synthase via a fluorescence intensity assay.   (Class of assay: confirmatory) 
Measurement: IC50  985 nM (pChEMBL 6.006999969482422)
Descriptors: MW 393.53, ALogP 3.58, HBA 5, HBD 1, PSA 79.37, QED 0.78
Compound (SMILES): CC(C(=O)Nc1cc(F)cc(C#N)c1)N(c1ccccc1Cl)S(C)(=O)=O
InChIKey: XRXKVNKKRNTFRS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: PubChem BioAssay. Identification of a glycine sulfonamide based non-MPEP site positive allosteric potentiator (PAM) of mGlu5 (calcium_assay).   (Class of assay: confirmatory) 
Measurement: EC50  5445 nM (pChEMBL 5.263999938964844)
Descriptors: MW 395.84, ALogP 3.14, HBA 4, HBD 1, PSA 90.27, QED 0.84
Compound (SMILES): COc1ccccc1Cn1c(=O)c2c(n3nnnc13)-c1ccccc1CC21CCCC1.O=CO
InChIKey: DXNGIVCZQRVTCR-UHFFFAOYSA-N
Target: Bcl-2-like protein 11 (SINGLE PROTEIN), Homo sapiens
UniProt: O43521
Assay: PubChem BioAssay. SAR analysis of selective Bcl-B inhibitors using fluorescence polarization assay, set 2.   (Class of assay: confirmatory) 
Measurement: IC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 413.48, ALogP 3.38, HBA 7, HBD 0, PSA 74.31, QED 0.51
Compound (SMILES): COC(=O)[C@H](CC1(c2cn(S(=O)(=O)CC[Si](C)(C)C)c3ccccc23)C(=O)Nc2ccccc21)NC(=O)OC(C)(C)C
InChIKey: WFALMCYURNLZBJ-YJJLJQPASA-N
Target: Major prion protein (SINGLE PROTEIN), Homo sapiens
UniProt: P04156
Assay: PubChem BioAssay. TRFRET-based cell-based high throughput dose response assay to identify inhibitors of cell surface Prion Protein (PRPC).   (Class of assay: confirmatory) 
Measurement: IC50 = 11665 nM (pChEMBL 4.929999828338623)
Descriptors: MW 613.81
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: SFKQVVDKFKYTNA-DZCXQCEKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1040.24
Compound (SMILES): Cc1ccc(-n2c(Cc3cccs3)nnc2SCC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: WQJJTMKNICSPIM-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69520 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 526.69, ALogP 6.54, HBA 7, HBD 1, PSA 69.04, QED 0.21
Compound (SMILES): C=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C
InChIKey: ATXHVCQZZJYMCF-XUDSTZEESA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 300.49, ALogP 5.26, HBA 1, HBD 1, PSA 20.23, QED 0.69
Compound (SMILES): O=C(C1CCN(c2ccc(F)cn2)CC1)N(CC1CC1)c1ccc(Cl)cc1
InChIKey: NUBRWPLWWMEIOK-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of arginine vasopressin receptor 1a (AVPR1a): fluorescence-based cell-based dose response AVPR2 inhibition counterscreen assay.   (Class of assay: confirmatory) 
Measurement: IC50  24339 nM (pChEMBL 4.613999843597412)
Descriptors: MW 387.89, ALogP 4.53, HBA 3, HBD 0, PSA 36.44, QED 0.76
Compound (SMILES): CCOC(=O)C1(Cc2cccc(OC)c2)CCN(Cc2ccc(O)c(Cl)c2)CC1
InChIKey: FCXALVSPJYOTJB-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Turbidometric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_DryPowder_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50  30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 417.93, ALogP 4.44, HBA 5, HBD 1, PSA 59, QED 0.67
Compound (SMILES): COC(=O)c1cc(Br)cnc1N1CCC(NC2CCCCC2)CC1
InChIKey: BIVVISPEOMTPMF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of OPRK1: fluorescence-based cell-based dose response assay.   (Class of assay: confirmatory) 
Measurement: IC50  133 nM (pChEMBL 6.875999927520752)
Descriptors: MW 396.33, ALogP 3.52, HBA 5, HBD 1, PSA 54.46, QED 0.79
Compound (SMILES): Nc1nc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-]
InChIKey: MDZCSIDIPDZWKL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human GSK3alpha using biotin-CREB peptide substrate after 1 hr by scintillation counting method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 486.32, ALogP 4.05, HBA 10, HBD 3, PSA 149.71, QED 0.19
Compound (SMILES): CCCNC(=O)N1[C@@H](CO)[C@H](c2ccccc2)C12CN(C(=O)CC1CC1)C2
InChIKey: UUKRNCLGOJCYEF-HKUYNNGSSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set6.   (Class of assay: confirmatory) 
Measurement: AC50 = 24550 nM (pChEMBL 4.610000133514404)
Descriptors: MW 371.48, ALogP 1.95, HBA 3, HBD 2, PSA 72.88, QED 0.8
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)N(CC2CC2)c2ccccc2)CC1
InChIKey: WRXBEFFTYAAVMA-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of arginine vasopressin receptor 1a (AVPR1a): fluorescence-based cell-based dose response AVPR2 inhibition counterscreen assay.   (Class of assay: confirmatory) 
Measurement: IC50  4889 nM (pChEMBL 5.310999870300293)
Descriptors: MW 349.48, ALogP 4.15, HBA 2, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)O
InChIKey: YQACAXHKQZCEOI-UDCWSGSHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 316.44, ALogP 4.22, HBA 2, HBD 1, PSA 54.37, QED 0.79
Compound (SMILES): CCOc1cc(C(=O)NC2CCCC2)cc(Cl)c1OCc1ccc(F)cc1
InChIKey: PGKIZSDLUOCHKY-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. SAR analysis to confirm small molecule inhibitors of SKN-1 in a fluorescence ratio assay.   (Class of assay: confirmatory) 
Measurement: IC50 > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 391.87, ALogP 5.13, HBA 3, HBD 1, PSA 47.56, QED 0.71
Compound (SMILES): O=C(Nc1cc(N2CCCCC2)ncn1)c1ccccc1Cl
InChIKey: WTONCARBDKVXSJ-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. SAR analysis of small molecule antagonists of Gli-SUFU in a Wnt3a luminescent reporter assay.   (Class of assay: confirmatory) 
Measurement: IC50 > 21800 nM (pChEMBL 4.6620001792907715)
Descriptors: MW 316.79, ALogP 3.37, HBA 4, HBD 1, PSA 58.12, QED 0.94
Compound (SMILES): CS(=O)(=O)N(CC(=O)Nc1ccc(F)cc1F)c1cc(C(F)(F)F)ccc1Cl
InChIKey: ANELNYLPZRTDSG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: PubChem BioAssay. Identification of a glycine sulfonamide based non-MPEP site positive allosteric potentiator (PAM) of mGlu5 (calcium_assay).   (Class of assay: confirmatory) 
Measurement: EC50  2411 nM (pChEMBL 5.618000030517578)
Descriptors: MW 442.79, ALogP 4.04, HBA 3, HBD 1, PSA 66.48, QED 0.71
Compound (SMILES): CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.O=S(=O)([O-])C(F)(F)F
InChIKey: WYNCDLDEWVNKJX-UHFFFAOYSA-M
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase 3' processing activity using [32P]-radiolabeled full-length DNA as substrate after 1 hr by densitometric analysis
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 368.71, ALogP 8.51, HBA 0, HBD 0, PSA 0, QED 0.14
Compound (SMILES): CCOc1cc(CNc2ccccc2)cc(Cl)c1OCc1ccc(F)cc1.Cl
InChIKey: RPMSIPGJBUVBCY-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. SAR analysis to confirm small molecule inhibitors of SKN-1 in a fluorescence ratio assay.   (Class of assay: confirmatory) 
Measurement: IC50 > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 385.87, ALogP 6.07, HBA 3, HBD 1, PSA 30.49, QED 0.51
Compound (SMILES): CCOc1cc(CNC2CCCC2)cc(Cl)c1OC.Cl
InChIKey: ZCBYPKBSBFASKZ-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. SAR analysis to confirm small molecule inhibitors of SKN-1 in a fluorescence ratio assay.   (Class of assay: confirmatory) 
Measurement: IC50 > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 283.8, ALogP 3.78, HBA 3, HBD 1, PSA 30.49, QED 0.86
Compound (SMILES): CC(C)(C)OC(=O)Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1
InChIKey: SKOAXEJXZHNAGS-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of  the thioesterase domain of fatty acid synthase via a fluorescence intensity assay.   (Class of assay: confirmatory) 
Measurement: IC50  29000 nM (pChEMBL 4.538000106811523)
Descriptors: MW 425.53, ALogP 3.18, HBA 7, HBD 1, PSA 97.83, QED 0.81
Compound (SMILES): CN(C)c1cccc2c1c(NC(=O)Nc1ccc(OCc3ccccc3)cc1)nn2C
InChIKey: FYKYAMMLUQSKQK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of OPRK1: luminescence-based cell-based dose response OPRM1 counterscreen, Set 2.   (Class of assay: confirmatory) 
Measurement: IC50 = 42900 nM (pChEMBL 4.369999885559082)
Descriptors: MW 415.5, ALogP 4.86, HBA 5, HBD 2, PSA 71.42, QED 0.47
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(NC(=O)C3CCCCC3)c2)c1
InChIKey: LJWGSFKDYZTECH-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: PubChem BioAssay. SAR analysis for compounds that inhibit the two-pore domain potassium channel TASK1- Selectivity assay against TASK3 (KCNK9): FluxOR Assay CRC.   (Class of assay: confirmatory) 
Measurement: IC50  11920 nM (pChEMBL 4.923999786376953)
Descriptors: MW 336.44, ALogP 4.77, HBA 2, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): CCOC(=O)c1cc(C(=O)OC)c(C)nc1N1CCC(NC2CCCCC2O)CC1
InChIKey: GKUYUHNWUPCTPR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of OPRK1: luminescence-based cell-based dose response OPRM1 counterscreen, Set 2.   (Class of assay: confirmatory) 
Measurement: IC50 = 4590 nM (pChEMBL 5.340000152587891)
Descriptors: MW 419.52, ALogP 2.22, HBA 8, HBD 2, PSA 100.99, QED 0.68
Compound (SMILES): COc1c(F)cccc1C(=O)Nc1cccc(NC(=O)c2cccc(C)c2)c1
InChIKey: GEBUMAFBUKDPJZ-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: PubChem BioAssay. SAR analysis for compounds that inhibit the two-pore domain potassium channel TASK1- Selectivity assay against TASK3 (KCNK9): FluxOR Assay CRC.   (Class of assay: confirmatory) 
Measurement: IC50  370 nM (pChEMBL 6.432000160217285)
Descriptors: MW 378.4, ALogP 4.65, HBA 3, HBD 2, PSA 67.43, QED 0.68
Compound (SMILES): O=C(N1CCC2(CC1)OCc1ccccc12)N(CC1CC1)c1ccccc1
InChIKey: SBUIRONVGMZEBJ-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of arginine vasopressin receptor 1a (AVPR1a): fluorescence-based cell-based dose response AVPR1b inhibition counterscreen assay.   (Class of assay: confirmatory) 
Measurement: IC50  25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.47, ALogP 4.54, HBA 2, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): Cc1nc2ccccc2n1/N=C/c1ccc([N+](=O)[O-])s1
InChIKey: RBCPBVNYTIFDIR-RIYZIHGNSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 286.32, ALogP 3.2, HBA 6, HBD 0, PSA 73.32, QED 0.42
Compound (SMILES): CN(C)c1cc(NC(=O)c2ccccc2)ncn1
InChIKey: XODVLKHDRRLFKJ-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. SAR analysis of small molecule antagonists of Gli-SUFU in a luminescent reporter assay - Set 1.   (Class of assay: confirmatory) 
Measurement: IC50 > 11700 nM (pChEMBL 4.932000160217285)
Descriptors: MW 242.28, ALogP 1.79, HBA 4, HBD 1, PSA 58.12, QED 0.89
Compound (SMILES): COCCOc1nc(-c2ccc(Cl)c(Cl)c2)n(-c2ccc(NC(=O)CCl)cc2)n1
InChIKey: TWJGQZBSEMDPQP-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of His-tagged human MALT1 (catalytic domain-339-719 aa) by fluorescence based assay using 25 uM Ac-LRSR-AMC as substrate
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 455.73, ALogP 4.44, HBA 6, HBD 1, PSA 78.27, QED 0.4
Compound (SMILES): Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
InChIKey: QXYMVUZOGFVPGH-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells assessed as induction of whole cell dynamic mass redistribution after 50 mins by resonant waveguide grating biosensor analysis
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 199.12, ALogP 0.79, HBA 6, HBD 2, PSA 132.53, QED 0.31
Compound (SMILES): CCn1cc(CNC(=O)c2ccc(OC)c(OC3CCN(C(C)C)CC3)c2)cn1
InChIKey: PBAYHIJDQJDJQT-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: Inhibition of human CHT Leu530Ala and Val531Ala mutant expressed in HEK293 cells assessed as remaining transporter activity in presence of 10 uM [3H]choline by [3H]choline uptake assay
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 400.52, ALogP 3.09, HBA 6, HBD 1, PSA 68.62, QED 0.74
Compound (SMILES): CCc1ccc(S(=O)(=O)/N=C2\C=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc32)cc1
InChIKey: BVHFEGZKDGKGSM-YYDJUVGSSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 480.57, ALogP 3.49, HBA 5, HBD 1, PSA 109.74, QED 0.58
Compound (SMILES): COc1ccccc1C(=O)Nc1cc(NC(=O)c2cccc(C)c2)ccc1F
InChIKey: GYKCDMXNMNHDJA-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: PubChem BioAssay. SAR Analysis for the identification of inhibitors of the two-pore domain potassium channel TASK1 (KCNK3).   (Class of assay: confirmatory) 
Measurement: IC50  159 nM (pChEMBL 6.798999786376953)
Descriptors: MW 378.4, ALogP 4.65, HBA 3, HBD 2, PSA 67.43, QED 0.68
Compound (SMILES): CNC(=O)c1ccc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1F
InChIKey: HJBWBFZLDZWPHF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor (unknown origin)
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 477.44, ALogP 3.53, HBA 5, HBD 1, PSA 89.33, QED 0.54
Compound (SMILES): N#Cc1ccc(C(=O)Nc2cc(N3CCCCC3)ncn2)cc1
InChIKey: LIJSBGIKXVYITQ-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. SAR analysis of small molecule antagonists of Gli-SUFU in a luminescent reporter assay - Set 1.   (Class of assay: confirmatory) 
Measurement: IC50 > 11700 nM (pChEMBL 4.932000160217285)
Descriptors: MW 307.36, ALogP 2.59, HBA 5, HBD 1, PSA 81.91, QED 0.94
Compound (SMILES): COC(=O)c1cc(Br)cnc1N1CCC(NC2CCC(C)CC2)CC1
InChIKey: DRRFYFNTLGUXFK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of OPRK1: fluorescence-based cell-based dose response assay.   (Class of assay: confirmatory) 
Measurement: IC50  536 nM (pChEMBL 6.270999908447266)
Descriptors: MW 410.36, ALogP 3.77, HBA 5, HBD 1, PSA 54.46, QED 0.77
Compound (SMILES): CCOc1ccccc1NC(=O)c1cccc(NC(=O)c2ccccc2C)c1
InChIKey: NRAKDKOUOMUVLG-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: PubChem BioAssay. SAR analysis for compounds that inhibit the two-pore domain potassium channel TASK1- Selectivity assay against TASK3 (KCNK9): FluxOR Assay CRC.   (Class of assay: confirmatory) 
Measurement: IC50  4290 nM (pChEMBL 5.368000030517578)
Descriptors: MW 374.44, ALogP 4.9, HBA 3, HBD 2, PSA 67.43, QED 0.64
Compound (SMILES): CC=CC(=O)N(CC)c1ccccc1C
InChIKey: DNTGGZPQPQTDQF-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 203.28, ALogP 2.92, HBA 1, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): COc1ccc(C(=O)NCCN2CCCC2)cc1OC1CCN(C(C)C)CC1
InChIKey: SPMOQRPMRIAJPS-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: Inhibition of human CHT Leu530Ala and Val531Ala mutant expressed in HEK293 cells assessed as remaining transporter activity in presence of 10 uM [3H]choline by [3H]choline uptake assay
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 389.54, ALogP 2.77, HBA 5, HBD 1, PSA 54.04, QED 0.74
Compound (SMILES): COC(=O)c1cc(Br)cnc1N1CCC(NC2CCCCC2)C(C)C1
InChIKey: XZXXLPIPCBQIPA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: OPRK1 antagonist assay: The cell line for the OPRK1 antagonist assay stably expresses the following elements. The carboxy terminus of the OPRK1 receptor has a 7 amino acid linker, followed by the TEV protease cleavage site and a GAL4-VP16 fusion protein. The cell line also expresses a b-arrestin-2-TEV protease fusion protein and contains a reporter construct consisting of the UAS response element and the b-lactamase (bla) reporter gene. Upon activation of the receptor, g-protein receptor kinase (GRK) phosphorylates specific intracellular residues of OPKR1 and this induces recruitment of B-arrestin2-TEV protease fusion protein. The TEV protease recognizes and cleaves the TEV site, releasing the GAL4-VP16 fusion protein, which then translocates to the nucleus. The GAL4-V16 binds to the UAS element, driving expressing of the b-lactamase gene. B-lactamase expression is detected with the cell permeable, fluorescent substrate, CCF4-AM. This substrate consists of coumarin tethered to fluoroscein via a b-lactam ring. In the absence of b-lactamase, excitation of the dye with 405 nm light results in FRET from the coumarin to fluoroscein and emission of green (525 nm maximum) light. B-lactamase cleavage of the substrate separates the courmarin fluorophore from the fluorscein, and 405 nm excitation results in blue (460 nm maximum) emission. The assay is monitored by the blue/green emission ratio. The antagonist assay is performed by seeding the cells into 384 well plates and incubating them 16-24 hours at 37° C. Test antagonist compounds are added and incubated for 30 minutes at 37° C. Next an EC80 challenge of U-50488 (OKRK1 agonist) is added and the samples are incubated for 4 hours at 37° C., followed by addition of CCF4-AM substrate. The plates are then incubated 2 hours at room temperature in the dark and the blue/green ratio determined on a fluorescent plate reader. See J Biomol Screen April 2009, vol. 14 no. 4, pp 381-394.
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 410.36, ALogP 3.77, HBA 5, HBD 1, PSA 54.46, QED 0.77
Compound (SMILES): CCOC(=O)C1(CCOc2ccccc2)CCN(C(=O)c2ccc(O)c(Cl)c2)CC1
InChIKey: RPMDZCDHJZIPPJ-UHFFFAOYSA-N
Target: Thioredoxin (SINGLE PROTEIN), Homo sapiens
UniProt: P10599
Assay: Inhibition of TR (unknown origin) assessed as reduction in enzyme-mediated bovine insulin aggregation after 30 mins by turbidimetric assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.92, ALogP 4.3, HBA 5, HBD 1, PSA 76.07, QED 0.66
Compound (SMILES): O=C(C1CCN(c2ccc(C(F)(F)F)cn2)CC1)N(CC1CC1)c1ccc(Cl)cc1
InChIKey: LTIWIEGXHDBNCE-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of arginine vasopressin receptor 1a (AVPR1a): fluorescence-based cell-based dose response AVPR1b inhibition counterscreen assay.   (Class of assay: confirmatory) 
Measurement: IC50  31717 nM (pChEMBL 4.499000072479248)
Descriptors: MW 437.89, ALogP 5.41, HBA 3, HBD 0, PSA 36.44, QED 0.63
Compound (SMILES): CCOc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccccc2OC)c1
InChIKey: YMXPNJJBXVCKAD-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition of TASK-1 (unknown origin) expressed in CHO cells by thallium flux assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 390.44, ALogP 4.6, HBA 4, HBD 2, PSA 76.66, QED 0.62
Compound (SMILES): CCOc1cc(CNC2CCCC2)cc(Cl)c1OCc1ccc(OC)cc1
InChIKey: RNFKFCUIXFKGRA-UHFFFAOYSA-N
Target: Heat shock protein hsp-16.2 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P06582
Assay: PubChem BioAssay. SAR analysis to confirm small molecule inhibitors of SKN-1 via a heat-shock counterscreen assay.   (Class of assay: confirmatory) 
Measurement: IC50 > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 389.92, ALogP 5.36, HBA 4, HBD 1, PSA 39.72, QED 0.63
Compound (SMILES): Oc1ccc(Sc2ccc(O)cc2)cc1
InChIKey: VWGKEVWFBOUAND-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of full length Escherichia coli DNA gyrase ATPase activity measured for 20 mins by lactate dehydrogenase assay
Measurement: IC50 = 950000 nM (pChEMBL 3.0199999809265137)
Descriptors: MW 218.28, ALogP 3.25, HBA 3, HBD 2, PSA 40.46, QED 0.81
Compound (SMILES): Cc1cccc(N)c1N
InChIKey: AXNUJYHFQHQZBE-UHFFFAOYSA-N
Target: CD44 antigen (SINGLE PROTEIN), Mus musculus
UniProt: P15379
Assay: Binding affinity to immobilized recombinant mouse CD44 hyaluronan binding domain by surface plasmon resonance assay
Measurement: Kd = 6400000 nM (pChEMBL 2.190000057220459)
Descriptors: MW 122.17, ALogP 1.16, HBA 2, HBD 2, PSA 52.04, QED 0.51
Compound (SMILES): O=C(C1CCN(c2ccc(Cl)cn2)CC1)N(CC1CC1)c1ccc(Cl)cc1
InChIKey: KFYLIVATYVZBDM-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of arginine vasopressin receptor 1a (AVPR1a): fluorescence-based cell-based dose response AVPR1b inhibition counterscreen assay.   (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 404.34, ALogP 5.05, HBA 3, HBD 0, PSA 36.44, QED 0.7
Compound (SMILES): CCOC(=O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1
InChIKey: WBKCKEHGXNWYMO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6A (SINGLE PROTEIN), Homo sapiens
UniProt: O15550
Assay: Affinity Biochemical interaction (AlphaLISA based assay) EUB0000217b KDM6A/UTX
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 417.51, ALogP 3.51, HBA 7, HBD 1, PSA 80.24, QED 0.59
Compound (SMILES): COC(=O)c1cc(Br)cnc1N1CCC(NCCO)CC1
InChIKey: PRUVRNXXJNJMFP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: OPRK1 antagonist assay: The cell line for the OPRK1 antagonist assay stably expresses the following elements. The carboxy terminus of the OPRK1 receptor has a 7 amino acid linker, followed by the TEV protease cleavage site and a GAL4-VP16 fusion protein. The cell line also expresses a b-arrestin-2-TEV protease fusion protein and contains a reporter construct consisting of the UAS response element and the b-lactamase (bla) reporter gene. Upon activation of the receptor, g-protein receptor kinase (GRK) phosphorylates specific intracellular residues of OPKR1 and this induces recruitment of B-arrestin2-TEV protease fusion protein. The TEV protease recognizes and cleaves the TEV site, releasing the GAL4-VP16 fusion protein, which then translocates to the nucleus. The GAL4-V16 binds to the UAS element, driving expressing of the b-lactamase gene. B-lactamase expression is detected with the cell permeable, fluorescent substrate, CCF4-AM. This substrate consists of coumarin tethered to fluoroscein via a b-lactam ring. In the absence of b-lactamase, excitation of the dye with 405 nm light results in FRET from the coumarin to fluoroscein and emission of green (525 nm maximum) light. B-lactamase cleavage of the substrate separates the courmarin fluorophore from the fluorscein, and 405 nm excitation results in blue (460 nm maximum) emission. The assay is monitored by the blue/green emission ratio. The antagonist assay is performed by seeding the cells into 384 well plates and incubating them 16-24 hours at 37° C. Test antagonist compounds are added and incubated for 30 minutes at 37° C. Next an EC80 challenge of U-50488 (OKRK1 agonist) is added and the samples are incubated for 4 hours at 37° C., followed by addition of CCF4-AM substrate. The plates are then incubated 2 hours at room temperature in the dark and the blue/green ratio determined on a fluorescent plate reader. See J Biomol Screen April 2009, vol. 14 no. 4, pp 381-394.
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 358.24, ALogP 1.18, HBA 6, HBD 2, PSA 74.69, QED 0.77
Compound (SMILES): Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIKey: HOYRZHJJAHRMLL-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells assessed as induction of whole cell dynamic mass redistribution after 50 mins by resonant waveguide grating biosensor analysis
Measurement: EC50 = 5270 nM (pChEMBL 5.28000020980835)
Descriptors: MW 198.13, ALogP 1.52, HBA 5, HBD 1, PSA 106.51, QED 0.57
Compound (SMILES): O=C(Nc1cc(N2CCCCC2)ncn1)c1cccc(F)c1
InChIKey: VWGBBYMONFUIJU-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. SAR analysis of small molecule antagonists of Gli-SUFU in a Wnt3a luminescent reporter assay.   (Class of assay: confirmatory) 
Measurement: IC50 > 21800 nM (pChEMBL 4.6620001792907715)
Descriptors: MW 300.34, ALogP 2.86, HBA 4, HBD 1, PSA 58.12, QED 0.95
Compound (SMILES): COC(=O)c1cc(Br)cnc1N1CCC(NC2CCCCC2)C(O)C1
InChIKey: AJYHHWYDOWTOKZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of OPRK1: luminescence-based cell-based dose response OPRM1 counterscreen.   (Class of assay: confirmatory) 
Measurement: IC50  323 nM (pChEMBL 6.491000175476074)
Descriptors: MW 412.33, ALogP 2.49, HBA 6, HBD 2, PSA 74.69, QED 0.74
Compound (SMILES): CC(C)CNc1cc(NC(=O)c2cccc(F)c2)ncn1
InChIKey: KVKMUJBJBHYMFN-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. SAR analysis of small molecule antagonists of Gli-SUFU in a luminescent reporter assay - Set 1.   (Class of assay: confirmatory) 
Measurement: IC50 > 11700 nM (pChEMBL 4.932000160217285)
Descriptors: MW 288.33, ALogP 2.94, HBA 4, HBD 2, PSA 66.91, QED 0.89
Compound (SMILES): CC(C)(O)c1coc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1
InChIKey: HUUSXLKCTQDPGL-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human monocyte derived macrophages assessed as reduction in LPS-induced IL-1beta production by ELISA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 404.49, ALogP 2.99, HBA 5, HBD 3, PSA 108.64, QED 0.73
Compound (SMILES): O=C(Nc1cc(N2CCCCC2)ncn1)c1cccc2ccccc12
InChIKey: LDYYSSFAGDBXEY-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. SAR analysis of small molecule antagonists of Gli-SUFU in a luminescent reporter assay - Set 1.   (Class of assay: confirmatory) 
Measurement: IC50 > 11700 nM (pChEMBL 4.932000160217285)
Descriptors: MW 332.41, ALogP 3.87, HBA 4, HBD 1, PSA 58.12, QED 0.79
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)c1
InChIKey: ISMGZXXGNKTCRO-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition of TASK-1 (unknown origin) expressed in CHO cells by thallium flux assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 398.38, ALogP 5.52, HBA 2, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): COC(=O)c1cc(Br)cnc1N1CCC(N[C@H](C)C2CCCCC2)CC1
InChIKey: WISMZBLXRNLYNT-CQSZACIVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: OPRK1 antagonist assay: The cell line for the OPRK1 antagonist assay stably expresses the following elements. The carboxy terminus of the OPRK1 receptor has a 7 amino acid linker, followed by the TEV protease cleavage site and a GAL4-VP16 fusion protein. The cell line also expresses a b-arrestin-2-TEV protease fusion protein and contains a reporter construct consisting of the UAS response element and the b-lactamase (bla) reporter gene. Upon activation of the receptor, g-protein receptor kinase (GRK) phosphorylates specific intracellular residues of OPKR1 and this induces recruitment of B-arrestin2-TEV protease fusion protein. The TEV protease recognizes and cleaves the TEV site, releasing the GAL4-VP16 fusion protein, which then translocates to the nucleus. The GAL4-V16 binds to the UAS element, driving expressing of the b-lactamase gene. B-lactamase expression is detected with the cell permeable, fluorescent substrate, CCF4-AM. This substrate consists of coumarin tethered to fluoroscein via a b-lactam ring. In the absence of b-lactamase, excitation of the dye with 405 nm light results in FRET from the coumarin to fluoroscein and emission of green (525 nm maximum) light. B-lactamase cleavage of the substrate separates the courmarin fluorophore from the fluorscein, and 405 nm excitation results in blue (460 nm maximum) emission. The assay is monitored by the blue/green emission ratio. The antagonist assay is performed by seeding the cells into 384 well plates and incubating them 16-24 hours at 37° C. Test antagonist compounds are added and incubated for 30 minutes at 37° C. Next an EC80 challenge of U-50488 (OKRK1 agonist) is added and the samples are incubated for 4 hours at 37° C., followed by addition of CCF4-AM substrate. The plates are then incubated 2 hours at room temperature in the dark and the blue/green ratio determined on a fluorescent plate reader. See J Biomol Screen April 2009, vol. 14 no. 4, pp 381-394.
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 424.38, ALogP 4.16, HBA 5, HBD 1, PSA 54.46, QED 0.72
Compound (SMILES): COc1ccc(F)cc1C(=O)Nc1cccc(NC(=O)c2cccc(C)c2)c1
InChIKey: RMWIZNIJLZVOCX-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: PubChem BioAssay. SAR analysis for compounds that inhibit the two-pore domain potassium channel TASK1- Selectivity assay against TASK3 (KCNK9): FluxOR Assay CRC.   (Class of assay: confirmatory) 
Measurement: IC50  870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 378.4, ALogP 4.65, HBA 3, HBD 2, PSA 67.43, QED 0.68
Compound (SMILES): CCCCNc1cc(NC(=O)c2ccccc2)ncn1
InChIKey: ICCQVMBITVQOST-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. SAR analysis of small molecule antagonists of Gli-SUFU in a luminescent reporter assay - Set 1.   (Class of assay: confirmatory) 
Measurement: IC50 > 11700 nM (pChEMBL 4.932000160217285)
Descriptors: MW 270.34, ALogP 2.94, HBA 4, HBD 2, PSA 66.91, QED 0.79