lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(N(CC2CC2)C(=O)N2CCN(c3ncc(Cl)cc3Cl)CC2)cc1
InChIKey: VXFSSENNPHFGMY-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  3100 nM (pChEMBL 5.508999824523926)
Descriptors: MW 435.36, ALogP 4.56, HBA 4, HBD 0, PSA 48.91, QED 0.69
Compound (SMILES): COC(=O)c1cccnc1N1CCC(NC2CCCCC2)C(O)C1
InChIKey: AJNIGLAHOWKSPB-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 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 333.43, ALogP 1.73, HBA 6, HBD 2, PSA 74.69, QED 0.82
Compound (SMILES): COc1cccc(C(=O)Nc2cccc(NC(=O)c3ccccc3)c2)c1
InChIKey: OZBQDKIFIYHBDV-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 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 346.39, ALogP 4.2, HBA 3, HBD 2, PSA 67.43, QED 0.73
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccsc2)c1)c1ccccc1
InChIKey: CLQPBNWLFLJSSC-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 322.39, ALogP 4.25, HBA 3, HBD 2, PSA 58.2, QED 0.75
Compound (SMILES): CCCCN(C)c1cc(NC(=O)c2ccccc2)ncn1
InChIKey: PCCIUYGOJZTTBB-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 2.   (Class of assay: confirmatory) 
Measurement: IC50 > 9700 nM (pChEMBL 5.013000011444092)
Descriptors: MW 284.36, ALogP 2.97, HBA 4, HBD 1, PSA 58.12, QED 0.89
Compound (SMILES): CN(C)c1cc(NC(=O)c2cccc(F)c2)ncn1
InChIKey: XVVZROPXOFXVRI-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 260.27, ALogP 1.93, HBA 4, HBD 1, PSA 58.12, QED 0.92
Compound (SMILES): CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)N[C@H](C)c3ccccc3)O[C@@H]1CO2
InChIKey: YBRLGVDHYMUGPQ-SESZIYJCSA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19174
Assay: PubChem BioAssay. Counterscreen for inhibitors of phospholipase C isozymes (PLC-B3): Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of phospholipase C isozymes (PLC-gamma1).   (Class of assay: confirmatory) 
Measurement: IC50 = 68799 nM (pChEMBL 4.159999847412109)
Descriptors: MW 494.59, ALogP 3.48, HBA 5, HBD 3, PSA 109, QED 0.57
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccc(F)cc2)c1)c1ccccc1
InChIKey: LCMAJPMXWWDDKE-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 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 334.35, ALogP 4.33, HBA 2, HBD 2, PSA 58.2, QED 0.75
Compound (SMILES): CCOc1ccccc1NC(=O)c1cccc(NC(=O)C2CCCCC2)c1
InChIKey: MMLSGTNECUGJDU-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  1300 nM (pChEMBL 5.886000156402588)
Descriptors: MW 366.46, ALogP 4.86, HBA 3, HBD 2, PSA 67.43, QED 0.77
Compound (SMILES): O=C(Nc1cccc(NC(=O)C2CCCCC2)c1)c1ccccc1
InChIKey: GDNDWRCRYHNYTQ-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 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 322.41, ALogP 4.46, HBA 2, HBD 2, PSA 58.2, QED 0.87
Compound (SMILES): O=C(CCNC(=O)c1ccc(C(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21
InChIKey: PBJCCXHBDNQZSF-GOSISDBHSA-N
Target: Envelope protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q78116
Assay: PubChem BioAssay. Dose response of compounds that promote myeloid differentiation with U937 cells with SAR compounds, set1.   (Class of assay: confirmatory) 
Measurement: EC50  2260 nM (pChEMBL 5.645999908447266)
Descriptors: MW 390.41, ALogP 4.02, HBA 2, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)Nc2cc(SCc3ccccc3)c(O)c3ccccc23)c1
InChIKey: SMSUMPVKNCTGAG-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 466.54, ALogP 5.55, HBA 6, HBD 2, PSA 109.54, QED 0.16
Compound (SMILES): O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21
InChIKey: SGNRHEDBLPGDDC-GOSISDBHSA-N
Target: Envelope protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q78116
Assay: PubChem BioAssay. Dose response of compounds that promote myeloid differentiation with THP1 cells with SAR compounds, set1.   (Class of assay: confirmatory) 
Measurement: EC50  2070 nM (pChEMBL 5.684000015258789)
Descriptors: MW 406.4, ALogP 3.9, HBA 3, HBD 2, PSA 67.43, QED 0.76
Compound (SMILES): N#Cc1ccnc(N2CCC(C(=O)N(CC3CC3)c3ccc(Cl)cc3)CC2)c1
InChIKey: MAUPZBOOKBGXMS-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 394.91, ALogP 4.27, HBA 4, HBD 0, PSA 60.23, QED 0.76
Compound (SMILES): COC(=O)c1cc(=O)n(Cc2ccc3c(c2)OCO3)/c(=N/c2ccc(F)c(Cl)c2)s1
InChIKey: PFIPZXXQTWUFKP-ATJXCDBQSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 448.86, ALogP 3.5, HBA 8, HBD 0, PSA 79.12, QED 0.57
Compound (SMILES): Cc1ccnc(N2CCN(C(=O)N(CC3CC3)c3ccc(Cl)cc3)CC2)c1
InChIKey: INUZXQKBGCMTBG-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 384.91, ALogP 4.2, HBA 3, HBD 0, PSA 39.68, QED 0.79
Compound (SMILES): COc1ccc(C(=O)C2CCN(c3ncnc4sccc34)CC2)cc1
InChIKey: KJMXEUCARPOYRU-UHFFFAOYSA-N
Target: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 = 1772 nM (pChEMBL 5.75)
Descriptors: MW 353.45, ALogP 3.8, HBA 6, HBD 0, PSA 55.32, QED 0.67
Compound (SMILES): Cc1ccc(-c2csc(-c3cccnc3)n2)cc1
InChIKey: UPQKHPOKYABLRP-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 252.34, ALogP 4.18, HBA 3, HBD 0, PSA 25.78, QED 0.68
Compound (SMILES): CC/C=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(N)=O)CS[C@H]12)c1csc(N)n1.Cl
InChIKey: ALPFRUJYOAKQQR-CQZSJNSUSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of recombinant human FAP extracted from S2 cells using fluorogenic FAP as specific substrate measured after 10 mins incubation by 7-amino-4-methylcoumarin in assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 567.65, ALogP 1.36, HBA 12, HBD 3, PSA 193.24, QED 0.17
Compound (SMILES): COC(=O)c1cc(Br)cnc1N1CCC(NC2CCCC2)CC1
InChIKey: APPCZJXBJAFQOV-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  120 nM (pChEMBL 6.921000003814697)
Descriptors: MW 382.3, ALogP 3.13, HBA 5, HBD 1, PSA 54.46, QED 0.81
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2cc(N3CCCC3)ncn2)c1
InChIKey: HKAQIBYGUHJPNO-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 328.37, ALogP 2.35, HBA 6, HBD 1, PSA 76.58, QED 0.91
Compound (SMILES): O=C(NC1CCCC1)C1(CCOc2ccccc2)CCN(Cc2ccc(O)c(Cl)c2)CC1
InChIKey: CJYXZKCIBAOJFS-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 457.01, ALogP 5.16, HBA 4, HBD 2, PSA 61.8, QED 0.58
Compound (SMILES): O=C(Nc1cc(N2CCCC2)ncn1)c1ccccc1F
InChIKey: AUOXVYLHCQCSRP-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 286.31, ALogP 2.47, HBA 4, HBD 1, PSA 58.12, QED 0.94
Compound (SMILES): Cc1ccc(C(=O)NCCC(=O)N[C@@H]2CCCc3ccccc32)cc1
InChIKey: MEQLYAQEFIHNCV-LJQANCHMSA-N
Target: Envelope protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q78116
Assay: PubChem BioAssay. Dose response of compounds that promote myeloid differentiation with U937 cells with SAR compounds, set1.   (Class of assay: confirmatory) 
Measurement: EC50  4210 nM (pChEMBL 5.375999927520752)
Descriptors: MW 336.44, ALogP 3.31, HBA 2, HBD 2, PSA 58.2, QED 0.88
Compound (SMILES): COc1ccccc1N(CC1CC1)C(=O)N1CCN(c2ccccc2C)CC1
InChIKey: YAHXTDMGSVFDNJ-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  17900 nM (pChEMBL 4.747000217437744)
Descriptors: MW 379.5, ALogP 4.16, HBA 3, HBD 0, PSA 36.02, QED 0.78
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1cccc(NC(=O)c2cccc(C)c2)c1
InChIKey: NZUHJLZPSKOUST-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  148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 390.44, ALogP 4.52, HBA 4, HBD 2, PSA 76.66, QED 0.65
Compound (SMILES): CCOc1cc(CNCc2ccccc2)cc(Cl)c1OCc1ccc(F)cc1.Cl
InChIKey: FIKWDLPOOALRPQ-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 399.89, ALogP 5.75, HBA 3, HBD 1, PSA 30.49, QED 0.5
Compound (SMILES): COc1ccccc1C1CCN(Cc2ccc3c(c2)CCC(C)(C)O3)CC1
InChIKey: JNFNPCBQSKYGER-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 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 365.52, ALogP 5.18, HBA 3, HBD 0, PSA 21.7, QED 0.75
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(NC(=O)c3ccccc3C(C)C)c2)c1
InChIKey: MUSBQWZKSXWTPU-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 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 372.47, ALogP 5.62, HBA 2, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): COc1cnccc1C(=O)Nc1cccc(NC(=O)c2cccc(C)c2)c1
InChIKey: XXAADVZIHKBVMD-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  2430 nM (pChEMBL 5.613999843597412)
Descriptors: MW 361.4, ALogP 3.9, HBA 4, HBD 2, PSA 80.32, QED 0.72
Compound (SMILES): N#C/C(C(N)=O)=c1/ccc2c(c1)N1C3=C(CCCC3)CC3CCCCC31N=2
InChIKey: OHWJDSSZXTZAES-SAPNQHFASA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 360.46, ALogP 2.4, HBA 4, HBD 1, PSA 82.48, QED 0.83
Compound (SMILES): CCOC(=O)C1=Nc2cccc3c(O)ccc1c23
InChIKey: YXKIJUWIWLYBGF-UHFFFAOYSA-N
Target: Fibrinogen beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P02675
Assay: PubChem BioAssay. Fluorescence polarization-based biochemical high throughput dose response assay to identify inhibitors that disrupt the binding of a cyclic peptide (Tn7) to the fibrin proteolytic product D-Dimer and fragment E complex [DD(E )].   (Class of assay: confirmatory) 
Measurement: IC50 > 9247 nM (pChEMBL 5.033999919891357)
Descriptors: MW 241.25, ALogP 2.54, HBA 4, HBD 1, PSA 58.89, QED 0.82
Compound (SMILES): CCn1nc(-c2cccnc2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: JTTANBUHOOYWRX-UHFFFAOYSA-N
Target: Dihydrolipoyllysine-residue acetyltransferase component of pyruvate dehydrogenase complex (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WIS7
Assay: Inhibition Assay: Mtb PDH (Lpd+DlaT+AceE) is provided by Dr. Bryk Ruslana. The assay was performed in a manner similar to that described in Bryk et al., Biochemistry (2010) 49:1616-1627 and modified for an online robotics screening system.A solution containing PDH (Lpd=15 μM; DlaT=30 μM; AceE=15 μM) was diluted 2-fold in 100 mM of potassium phosphate buffer (pH 7.0) for the assay. Another reaction solution containing 50 mM potassium phosphate buffer (pH 7.0), 200 μM TPP, 2 mM Pyruvate, 200 μM CoA, 1 mM MgCl2, 1 mM NAD+ was prepared. 5 μL/well of PDH solution was dispensed into 1536-well black plates. Next, 50 nL of each test compound (1 mM dissolved in DMSO) was added into each well. After 30 minutes of incubation, 5 μL/well of reaction solution was added. At the 30th minutes of the reaction, the florescence signal (excitation 360 nm and emission 460 nm) was obtained by Viewlux reader (PerkinElmer).
Measurement: IC50 < 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 284.28, ALogP -0.08, HBA 8, HBD 0, PSA 95.56, QED 0.65
Compound (SMILES): CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1
InChIKey: UFUVLHLTWXBHGZ-MGZQPHGTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 504.97, ALogP 0.51, HBA 8, HBD 5, PSA 148.79, QED 0.22
Compound (SMILES): N#Cc1cccc(C(=O)Nc2cc(N3CCCCC3)ncn2)c1
InChIKey: ZPWBITXJAMOUKF-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 307.36, ALogP 2.59, HBA 5, HBD 1, PSA 81.91, QED 0.94
Compound (SMILES): O=C(Nc1cc(N2CCCCC2)ncn1)c1ccccc1C(F)(F)F
InChIKey: QQGYFQOFKZSNCO-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 350.34, ALogP 3.74, HBA 4, HBD 1, PSA 58.12, QED 0.92
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2cccc(NC(=O)c3ccccc3)c2)cc1
InChIKey: SRNCQMFKRVHZHM-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 359.43, ALogP 4.26, HBA 3, HBD 2, PSA 61.44, QED 0.72
Compound (SMILES): COc1cc(CCc2cc(NC(=O)c3ccc(N4CC(C)NC(C)C4)cc3)n[nH]2)cc(OC)c1
InChIKey: VRQMAABPASPXMW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 463.58, ALogP 3.65, HBA 6, HBD 3, PSA 91.51, QED 0.47
Compound (SMILES): N#Cc1cccnc1N1CCN(C(=O)N(CC2CC2)c2ccc(Cl)cc2)CC1
InChIKey: QDLBLDZETHQMGC-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 395.89, ALogP 3.77, HBA 4, HBD 0, PSA 63.47, QED 0.79
Compound (SMILES): O=C(C1CCN(c2cc(C(F)(F)F)ccn2)CC1)N(CC1CC1)c1ccc(Cl)cc1
InChIKey: QCWLDTOMDUPDSX-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 437.89, ALogP 5.41, HBA 3, HBD 0, PSA 36.44, QED 0.63
Compound (SMILES): COc1ccc(NC(=O)CN2C3CCCC2CC(NC(=O)c2cc(OC)c(OC)c(OC)c2)C3)cc1
InChIKey: OHGNYEANIDSCBZ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: PubChem BioAssay. SAR analysis of small molecule antagonists of the CXCR6 receptor using a CXCR4 receptor luminescent beta-arrestin counterscreen.   (Class of assay: confirmatory) 
Measurement: IC50 > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 497.59, ALogP 3.48, HBA 7, HBD 2, PSA 98.36, QED 0.55
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), Rattus norvegicus
UniProt: Q9JHG3
Assay: Displacement of [125I]-pyr-1-apelin-13 from rat C-terminal EGFP-tagged APJ receptor expressed in CHO cell membranes after 3 hrs by Wallac gamma counting
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 1533.83
Compound (SMILES): COc1cc(CNC(C)c2ccccc2)cc(Br)c1OCc1ccc(F)cc1.Cl
InChIKey: BFIAWWWDHMUXMR-UHFFFAOYSA-N
Target: Heat shock protein hsp-16.2 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P06582
Assay: PubChem BioAssay. SAR analysis of 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 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: 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 = 74.1 nM (pChEMBL 7.130000114440918)
Descriptors: MW 296.37, ALogP 3.11, HBA 4, HBD 1, PSA 58.12, QED 0.95
Compound (SMILES): CCOc1ccccc1NC(=O)c1cccc(NC(=O)c2ccccc2Cl)c1
InChIKey: XCNWKUOEFBWHIW-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  84 nM (pChEMBL 7.076000213623047)
Descriptors: MW 394.86, ALogP 5.24, HBA 3, HBD 2, PSA 67.43, QED 0.6
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: Inhibition of recombinant human PDI expressed in Escherichia coli assessed as reduction in enzyme-mediated bovine insulin aggregation after 30 mins by turbidimetric assay
Measurement: IC50 > 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 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  30550 nM (pChEMBL 4.514999866485596)
Descriptors: MW 340.42, ALogP 4.32, HBA 3, HBD 2, PSA 67.43, QED 0.85
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: Inhibition of TASK-1 (unknown origin) expressed in CHO cells by thallium flux assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 350.81, ALogP 4.84, HBA 2, HBD 2, PSA 58.2, QED 0.71
Compound (SMILES): CCOc1ccccc1NC(=O)c1cccc(NC(=O)c2ccccc2OC)c1
InChIKey: FODYNGSZCCNONM-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  7 nM (pChEMBL 8.154999732971191)
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 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  491 nM (pChEMBL 6.309000015258789)
Descriptors: MW 352.43, ALogP 4.47, HBA 3, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): COC(=O)c1cc(Br)cnc1N1CCC(NC2CCCCC2OC)CC1
InChIKey: FPOWWSVUDYAZPF-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  267 nM (pChEMBL 6.572999954223633)
Descriptors: MW 426.36, ALogP 3.15, HBA 6, HBD 1, PSA 63.69, QED 0.73
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to carbonic anhydrase 9 (unknown origin) expressed in Escherichia coli BL21 (DE3)
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 397.64, ALogP -1.66, HBA 8, HBD 5, PSA 128.84, QED 0.35
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: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1040.24
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: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
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 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  20547 nM (pChEMBL 4.686999797821045)
Descriptors: MW 387.89, ALogP 4.53, HBA 3, HBD 0, PSA 36.44, QED 0.76
Compound (SMILES): COC(=O)c1cc(Br)cnc1N1CCC(NC2CCCCC2)CC1
InChIKey: BIVVISPEOMTPMF-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  1000 nM (pChEMBL 6)
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: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDC2 using biotin histone H1 peptide substrate after 1 hr by scintillation counting method
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 486.32, ALogP 4.05, HBA 10, HBD 3, PSA 149.71, QED 0.19
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)N(CC2CC2)c2ccccc2)CC1
InChIKey: WRXBEFFTYAAVMA-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  22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 349.48, ALogP 4.15, HBA 2, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): CCOc1cc(C(=O)NC2CCCC2)cc(Cl)c1OCc1ccc(F)cc1
InChIKey: PGKIZSDLUOCHKY-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 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: 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 2.   (Class of assay: confirmatory) 
Measurement: IC50 > 9700 nM (pChEMBL 5.013000011444092)
Descriptors: MW 316.79, ALogP 3.37, HBA 4, HBD 1, PSA 58.12, QED 0.94
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 strand transfer activity using [32P]-radiolabeled full-length DNA as substrate after 1 hr by densitometric analysis
Measurement: IC50 = 6120 nM (pChEMBL 5.210000038146973)
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: 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 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: 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 283.8, ALogP 3.78, HBA 3, HBD 1, PSA 30.49, QED 0.86
Compound (SMILES): CN(C)c1cccc2c1c(NC(=O)Nc1ccc(OCc3ccccc3)cc1)nn2C
InChIKey: FYKYAMMLUQSKQK-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, Set 2.   (Class of assay: confirmatory) 
Measurement: IC50 = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 415.5, ALogP 4.86, HBA 5, HBD 2, PSA 71.42, QED 0.47
Compound (SMILES): CCOC(=O)c1cc(C(=O)OC)c(C)nc1N1CCC(NC2CCCCC2O)CC1
InChIKey: GKUYUHNWUPCTPR-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, Set 2.   (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 419.52, ALogP 2.22, HBA 8, HBD 2, PSA 100.99, QED 0.68
Compound (SMILES): Cc1nc2ccccc2n1/N=C/c1ccc([N+](=O)[O-])s1
InChIKey: RBCPBVNYTIFDIR-RIYZIHGNSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 3508 nM (pChEMBL 5.460000038146973)
Descriptors: MW 286.32, ALogP 3.2, HBA 6, HBD 0, PSA 73.32, QED 0.42
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 full length recombinant wild type MALT1 (unknown origin) using Ac-LVSR-AMC as substrate by HTS assay
Measurement: IC50 = 5840 nM (pChEMBL 5.230000019073486)
Descriptors: MW 455.73, ALogP 4.44, HBA 6, HBD 1, PSA 78.27, QED 0.4
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: PubChem BioAssay. Discovery and structure-activity relationship of a novel choline transporter inhibitor.   (Class of assay: confirmatory) 
Measurement: IC50  6810 nM (pChEMBL 5.166999816894531)
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: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 480.57, ALogP 3.49, HBA 5, HBD 1, PSA 109.74, QED 0.58
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: IC50 = 200 nM (pChEMBL 6.699999809265137)
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 2.   (Class of assay: confirmatory) 
Measurement: IC50 > 9700 nM (pChEMBL 5.013000011444092)
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: 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  8600 nM (pChEMBL 5.065999984741211)
Descriptors: MW 410.36, ALogP 3.77, HBA 5, HBD 1, PSA 54.46, QED 0.77
Compound (SMILES): CC=CC(=O)N(CC)c1ccccc1C
InChIKey: DNTGGZPQPQTDQF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 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: PubChem BioAssay. Discovery and structure-activity relationship of a novel choline transporter inhibitor.   (Class of assay: confirmatory) 
Measurement: IC50  1840 nM (pChEMBL 5.735000133514404)
Descriptors: MW 389.54, ALogP 2.77, HBA 5, HBD 1, PSA 54.04, QED 0.74
Compound (SMILES): CCOC(=O)C1(CCOc2ccccc2)CCN(C(=O)c2ccc(O)c(Cl)c2)CC1
InChIKey: RPMDZCDHJZIPPJ-UHFFFAOYSA-N
Target: Protein disulfide-isomerase A6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15084
Assay: Inhibition of ERP5 (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): CCOc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccccc2OC)c1
InChIKey: YMXPNJJBXVCKAD-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: Inhibition of TASK-3 (unknown origin) expressed in CHO cells by thallium flux assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 390.44, ALogP 4.6, HBA 4, HBD 2, PSA 76.66, QED 0.62
Compound (SMILES): CCOC(=O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1
InChIKey: WBKCKEHGXNWYMO-UHFFFAOYSA-N
Target: Methylcytosine dioxygenase TET1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFU7
Assay: Inhibition of tetracyclin/Dox-inducible N-terminal 3xFLAG/C-terminal GFP tagged human TET1 catalytic domain (1481 to 2136 residues) expressed in human U2OS cells assessed as reduction in 5-hydroxymethylcytosine level incubated for 24 hrs by immunofluorescence analysis
Measurement: EC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 417.51, ALogP 3.51, HBA 7, HBD 1, PSA 80.24, QED 0.59
Compound (SMILES): COC(=O)c1cc(Br)cnc1N1CCC(NC2CCCCC2)C(O)C1
InChIKey: AJYHHWYDOWTOKZ-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 412.33, ALogP 2.49, HBA 6, HBD 2, PSA 74.69, QED 0.74
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 incubated for 30 mins followed by nigericin sodium salt stimulation for 2 hrs post LPS challenge for 3 hrs by ELISA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 404.49, ALogP 2.99, HBA 5, HBD 3, PSA 108.64, QED 0.73
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: Inhibition of TASK-3 (unknown origin) expressed in CHO cells by thallium flux assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 398.38, ALogP 5.52, HBA 2, HBD 2, PSA 58.2, QED 0.61
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 2.   (Class of assay: confirmatory) 
Measurement: IC50 > 9700 nM (pChEMBL 5.013000011444092)
Descriptors: MW 270.34, ALogP 2.94, HBA 4, HBD 2, PSA 66.91, QED 0.79
Compound (SMILES): COc1cccc(C(=O)Nc2cccc(NC(=O)c3ccccc3)c2)c1
InChIKey: OZBQDKIFIYHBDV-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: Inhibition of TASK-3 (unknown origin) expressed in CHO cells by thallium flux assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 346.39, ALogP 4.2, HBA 3, HBD 2, PSA 67.43, QED 0.73
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccsc2)c1)c1ccccc1
InChIKey: CLQPBNWLFLJSSC-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: Inhibition of TASK-3 (unknown origin) expressed in CHO cells by thallium flux assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 322.39, ALogP 4.25, HBA 3, HBD 2, PSA 58.2, QED 0.75
Compound (SMILES): CCCCN(C)c1cc(NC(=O)c2ccccc2)ncn1
InChIKey: PCCIUYGOJZTTBB-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 284.36, ALogP 2.97, HBA 4, HBD 1, PSA 58.12, QED 0.89
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccc(F)cc2)c1)c1ccccc1
InChIKey: LCMAJPMXWWDDKE-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: Inhibition of TASK-3 (unknown origin) expressed in CHO cells by thallium flux assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 334.35, ALogP 4.33, HBA 2, HBD 2, PSA 58.2, QED 0.75
Compound (SMILES): O=C(Nc1cccc(NC(=O)C2CCCCC2)c1)c1ccccc1
InChIKey: GDNDWRCRYHNYTQ-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: Inhibition of TASK-3 (unknown origin) expressed in CHO cells by thallium flux assay
Measurement: IC50 = 5480 nM (pChEMBL 5.260000228881836)
Descriptors: MW 322.41, ALogP 4.46, HBA 2, HBD 2, PSA 58.2, QED 0.87
Compound (SMILES): O=C(CCNC(=O)c1ccc(C(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21
InChIKey: PBJCCXHBDNQZSF-GOSISDBHSA-N
Target: Envelope protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q78116
Assay: PubChem BioAssay. Dose response of compounds that promote myeloid differentiation with THP1 cells with SAR compounds, set1.   (Class of assay: confirmatory) 
Measurement: EC50  2490 nM (pChEMBL 5.604000091552734)
Descriptors: MW 390.41, ALogP 4.02, HBA 2, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21
InChIKey: SGNRHEDBLPGDDC-GOSISDBHSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 406.4, ALogP 3.9, HBA 3, HBD 2, PSA 67.43, QED 0.76
Compound (SMILES): COC(=O)c1cc(=O)n(Cc2ccc3c(c2)OCO3)/c(=N/c2ccc(F)c(Cl)c2)s1
InChIKey: PFIPZXXQTWUFKP-ATJXCDBQSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 448.86, ALogP 3.5, HBA 8, HBD 0, PSA 79.12, QED 0.57
Compound (SMILES): COC(=O)c1cc(Br)cnc1N1CCC(NC2CCCC2)CC1
InChIKey: APPCZJXBJAFQOV-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  4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 382.3, ALogP 3.13, HBA 5, HBD 1, PSA 54.46, QED 0.81