lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCCNC(=O)c1ccc(Cl)c(Cl)c1)N[C@@H]1CCCc2ccccc21
InChIKey: OCZJLICRGONZDR-LJQANCHMSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 405.33, ALogP 4.7, HBA 2, HBD 2, PSA 58.2, QED 0.69
Compound (SMILES): CCNC(=O)Nc1ccc2ncc(Nc3ccc(C)cc3)nc2n1
InChIKey: RQBRFKKFZPOBFG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Cell-Free Kinase Assay: The inhibitory effect of the compounds according to the invention was tested on various serine/threonine, tyrosine and lipid kinases in enzymatic assays. Recombinant human kinases such as, for example, Erk2, PI3Kalpha, -beta, -gamma, -delta, p38alpha, p38gamma, Jnk1, Jnk2 and others were used in this case, partly as full-length kinases, partly as shortened fragments, but at least consisting of the functional kinase domains. The commercial kinase proteins (Proqinase, Upstate) were used as recombinant fusion proteins with GST (glutathion-S-transferase) or His-Tag. Depending on the type of substrate, the various kinase reactions were quantified by means of suitable ALPHA beads (Perkin-Elmer). The substance testing is described in detail hereinafter for the Erk assay. Selected test results of the Erk2, PD3Kalpha, p38alpha and Jnk2 assays are given below.
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 322.37, ALogP 3.22, HBA 5, HBD 3, PSA 91.83, QED 0.69
Compound (SMILES): COc1cc(C(=O)NC2CC3CCCC(C2)N3CC(=O)Nc2ccc(Cl)cc2)cc(OC)c1OC
InChIKey: JPTBPKYULKDEBD-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 502.01, ALogP 4.12, HBA 6, HBD 2, PSA 89.13, QED 0.57
Compound (SMILES): O=C(Nc1cc(N2CCCCC2)ncn1)c1ccccc1F
InChIKey: BAFJVJLGDDZTEW-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 = 176 nM (pChEMBL 6.75)
Descriptors: MW 300.34, ALogP 2.86, HBA 4, HBD 1, PSA 58.12, QED 0.95
Compound (SMILES): COC(=O)c1cc(Br)cnc1N1CCC(N[C@@H]2CCCC[C@H]2O)CC1
InChIKey: BPAUOCUWBGMWCQ-HZPDHXFCSA-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  231 nM (pChEMBL 6.636000156402588)
Descriptors: MW 412.33, ALogP 2.49, HBA 6, HBD 2, PSA 74.69, QED 0.74
Compound (SMILES): COc1ccc(-n2c(C)c([N+](=O)[O-])c3ccc(O)cc32)cc1
InChIKey: VVZNWYXIOADGSW-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of recombinant human CK1epsilon expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.3, ALogP 3.56, HBA 5, HBD 1, PSA 77.53, QED 0.59
Compound (SMILES): NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIKey: MFFMDFFZMYYVKS-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using Gly-Pro-AMC as substrate incubated for 30 mins by fluorescence based enzyme immunoassay
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 407.32, ALogP 2.02, HBA 5, HBD 1, PSA 77.04, QED 0.62
Compound (SMILES): COC(=O)c1cc(I)cnc1N1CCC(NC2CCCCC2)CC1
InChIKey: YHUYJNSRYJOKFO-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  479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 443.33, ALogP 3.36, HBA 5, HBD 1, PSA 54.46, QED 0.57
Compound (SMILES): Cc1nc(NC(=O)c2ccccc2)cc(N2CCCC2)n1
InChIKey: TYMYCKLMGIVRMS-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 282.35, ALogP 2.64, HBA 4, HBD 1, PSA 58.12, QED 0.94
Compound (SMILES): CCN(CC)c1cc(NC(=O)c2ccccc2F)ncn1
InChIKey: QQMZBQRVJLKJLG-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 = 556 nM (pChEMBL 6.25)
Descriptors: MW 288.33, ALogP 2.71, HBA 4, HBD 1, PSA 58.12, QED 0.92
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=O)c4ccccn4)ccc3n2)CC1
InChIKey: FQGYAONMXPMKFV-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 = 40810 nM (pChEMBL 4.389999866485596)
Descriptors: MW 375.48, ALogP 3.33, HBA 5, HBD 1, PSA 61.36, QED 0.76
Compound (SMILES): CCOc1ccccc1C(=O)Nc1cccc(NC(=O)C2CCCC2)c1
InChIKey: GRMLYSIGCCAXPF-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  1110 nM (pChEMBL 5.954999923706055)
Descriptors: MW 352.43, ALogP 4.47, HBA 3, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): Cc1nn(C(C)(C)C)c(C)c1/C=N/OC(=O)Nc1ccc(Cl)cc1
InChIKey: KOOVEQKFKSCTMT-VXLYETTFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 348.83, ALogP 4.49, HBA 5, HBD 1, PSA 68.51, QED 0.5
Compound (SMILES): O=C(Nc1cc(N2CCCCC2)ncn1)c1ccc(C(F)(F)F)cc1
InChIKey: DVJBPQULIUEIEO-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): CCOc1ccccc1NC(=O)c1cccc(NC(=O)c2cccc(OC)c2)c1
InChIKey: LALGUDBCNYDTRC-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  2330 nM (pChEMBL 5.632999897003174)
Descriptors: MW 390.44, ALogP 4.6, HBA 4, HBD 2, PSA 76.66, QED 0.62
Compound (SMILES): CCOc1cc(CNC2CCCC2)cc(Cl)c1OCc1ccccc1Cl.Cl
InChIKey: AIKYVYYRJPWNJK-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 394.34, ALogP 6, HBA 3, HBD 1, PSA 30.49, QED 0.6
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(NC(=O)c3cccc(C)c3)c2)c1
InChIKey: GONFYUVPWPOVIQ-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  30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 344.41, ALogP 4.81, HBA 2, HBD 2, PSA 58.2, QED 0.71
Compound (SMILES): CC(=O)c1cccc(OCc2cc(C(=O)N(C)[C@@H](C)c3ccccn3)no2)c1
InChIKey: JMYDHMCYZKRDPD-AWEZNQCLSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by Fluo-4AM staining based fluorescence assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 379.42, ALogP 3.68, HBA 6, HBD 0, PSA 85.53, QED 0.58
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)c2cc(C(=O)NCCCN3CCCCCC3)sc21
InChIKey: OTOZWLROJDCIGC-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: Inhibition of RAD52 (unknown origin) assessed as inhibition of DNA pairing using [32P]-ssDNA by measuring D-loop formation incubated for 15 mins by gel electrophoresis method
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 431.01, ALogP 4.95, HBA 5, HBD 1, PSA 50.16, QED 0.56
Compound (SMILES): COc1ccc(CN2C3CCCC2CC(NC(=O)c2cc(OC)c(OC)c(OC)c2)C3)cc1
InChIKey: DCBRWARWIDLMFD-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 = 57450 nM (pChEMBL 4.239999771118164)
Descriptors: MW 454.57, ALogP 4.04, HBA 6, HBD 1, PSA 69.26, QED 0.65
Compound (SMILES): CCOc1ccccc1NC(=O)c1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1
InChIKey: DJMVIGDXQDRWTC-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  1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 428.41, ALogP 5.61, HBA 3, HBD 2, PSA 67.43, QED 0.54
Compound (SMILES): O=C(Nc1cc(N2CCCCC2)ncn1)c1ccsc1.O=CO
InChIKey: MDCDUHDGWUHOPN-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 288.38, ALogP 2.78, HBA 5, HBD 1, PSA 58.12, QED 0.94
Compound (SMILES): CC(C)CNc1cc(NC(=O)c2ccccc2)ncn1
InChIKey: ZSAARVYYVJUEEM-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 270.34, ALogP 2.8, HBA 4, HBD 2, PSA 66.91, QED 0.88
Compound (SMILES): N#Cc1ccc(N2CCC(C(=O)N(CC3CC3)c3ccc(Cl)cc3)CC2)nc1
InChIKey: JVYMLWCWCYRJAT-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  25697 nM (pChEMBL 4.590000152587891)
Descriptors: MW 394.91, ALogP 4.27, HBA 4, HBD 0, PSA 60.23, QED 0.76
Compound (SMILES): O=C(CCNC(=O)c1ccc(F)cc1)N[C@@H]1CCCc2ccccc21
InChIKey: GEYFWPHYMZQWJF-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  5900 nM (pChEMBL 5.229000091552734)
Descriptors: MW 340.4, ALogP 3.14, HBA 2, HBD 2, PSA 58.2, QED 0.88
Compound (SMILES): CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: PYTMYKVIJXPNBD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 405.97, ALogP 6.56, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): COc1ccc(-c2csc(-c3cccnc3)n2)cc1
InChIKey: RVCIJFKRRWVRHZ-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 268.34, ALogP 3.88, HBA 4, HBD 0, PSA 35.01, QED 0.72
Compound (SMILES): CC(C)c1ccccc1C(=O)Nc1cccc(NC(=O)c2ccccc2OC(F)(F)F)c1
InChIKey: KDGYBECFXUGDMP-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  11 nM (pChEMBL 7.959000110626221)
Descriptors: MW 442.44, ALogP 6.21, HBA 3, HBD 2, PSA 67.43, QED 0.48
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(NC(=O)c3ccccc3)c2)cc1
InChIKey: LBJNHNCBLLPIMM-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 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 346.39, ALogP 4.2, HBA 3, HBD 2, PSA 67.43, QED 0.73
Compound (SMILES): COC(=O)c1cc(Br)cnc1N1CCC(N[C@@H]2CCCC[C@@H]2O)CC1
InChIKey: BPAUOCUWBGMWCQ-CVEARBPZSA-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  19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 412.33, ALogP 2.49, HBA 6, HBD 2, PSA 74.69, QED 0.74
Compound (SMILES): CCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4cncs4)cc3C(=O)N2C)O1
InChIKey: LZNBJJJUMJRKJW-HHXXYDBFSA-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 = 59102 nM (pChEMBL 4.230000019073486)
Descriptors: MW 472.57, ALogP 2.69, HBA 7, HBD 2, PSA 109.86, QED 0.67
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cc3ccccc3[nH]2)ccc1O
InChIKey: JPUYNZUUPSYIJB-VCHYOVAHSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 309.33, ALogP 2.65, HBA 4, HBD 3, PSA 86.71, QED 0.51
Compound (SMILES): COC(=O)c1cc(F)cnc1N1CCC(NC2CCCCC2)CC1
InChIKey: GHJNXCOSOUYPGX-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  6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 335.42, ALogP 2.9, HBA 5, HBD 1, PSA 54.46, QED 0.86
Compound (SMILES): CCOc1ccccc1NC(=O)c1cccc(NC(=O)c2ccccc2)c1
InChIKey: XWDFDAWPKPLAIX-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  1430 nM (pChEMBL 5.84499979019165)
Descriptors: MW 360.41, ALogP 4.59, HBA 3, HBD 2, PSA 67.43, QED 0.68
Compound (SMILES): CCN(CC)c1cc(NC(=O)c2ccc(Br)o2)ncn1
InChIKey: ZQYGGCCSQALMOT-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 339.19, ALogP 2.93, HBA 5, HBD 1, PSA 71.26, QED 0.91
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1)c1ccccc1
InChIKey: OLNXZPNKNYURID-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 384.36, ALogP 5.21, HBA 2, HBD 2, PSA 58.2, QED 0.65
Compound (SMILES): Cc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccccc2)c1
InChIKey: FDDPRMWUPUWHOW-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 = 100 nM (pChEMBL 7)
Descriptors: MW 330.39, ALogP 4.5, HBA 2, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): CCN(C)C(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(O)c(Cl)c2)CC1
InChIKey: AYJKPBTXOIHUFT-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 430.98, ALogP 4.58, HBA 4, HBD 1, PSA 53.01, QED 0.67
Compound (SMILES): CCN(C(=O)c1cc(COc2cccc(C(C)=O)c2)on1)C(C)c1ccccn1
InChIKey: QYHCUXUKPBKCJX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: PubChem BioAssay. Discovery of Novel Antagonists of Muscarinic Receptor M5: CRC Assay.   (Class of assay: confirmatory) 
Measurement: IC50  5550 nM (pChEMBL 5.25600004196167)
Descriptors: MW 393.44, ALogP 4.07, HBA 6, HBD 0, PSA 85.53, QED 0.54
Compound (SMILES): COc1ccccc1NC(=O)c1cccc(NC(=O)C2CCCCC2)c1
InChIKey: BAONWVXIIYQMMO-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  2160 nM (pChEMBL 5.665999889373779)
Descriptors: MW 352.43, ALogP 4.47, HBA 3, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): COc1ccccc1NC(=O)c1cccc(NC(=O)CC2CCCC2)c1
InChIKey: WEKGYZJKOXDCLN-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  86 nM (pChEMBL 7.065999984741211)
Descriptors: MW 352.43, ALogP 4.47, HBA 3, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): COc1ccc(C(=O)NCc2cc(C)n(C)n2)cc1OC1CCN(C(C)C)CC1
InChIKey: GJPFZJGHXVFJQY-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 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 400.52, ALogP 2.92, HBA 6, HBD 1, PSA 68.62, QED 0.77
Compound (SMILES): O=C(CCNC(=O)c1cccc(Cl)c1)N[C@@H]1CCCc2ccccc21
InChIKey: LXHPHNFAUGOFHE-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  7940 nM (pChEMBL 5.099999904632568)
Descriptors: MW 356.85, ALogP 3.65, HBA 2, HBD 2, PSA 58.2, QED 0.86
Compound (SMILES): COc1ccc(N(CC2CC2)C(=O)N2CCN(c3ccccc3C(F)(F)F)CC2)cc1
InChIKey: PHHNNPKDUQOCLW-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 433.47, ALogP 4.87, HBA 3, HBD 0, PSA 36.02, QED 0.67
Compound (SMILES): CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O
InChIKey: WBHHMMIMDMUBKC-QJWNTBNXSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at N-terminal FLAG-tagged/C-terminal eYFP-fused human FFA4 receptor expressed in HEK293T cells assessed as induction of beta-arrestin-2 recruitment after 5 mins by BRET assay
Measurement: EC50 = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 298.47, ALogP 5.08, HBA 2, HBD 2, PSA 57.53, QED 0.33
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2cc(N(C)C)ncn2)c1
InChIKey: VSFCGSVUQLWXTQ-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 302.33, ALogP 1.81, HBA 6, HBD 1, PSA 76.58, QED 0.91
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(NC(=O)c3ccccc3OCC(C)C)c2)c1
InChIKey: DZKVDDUKLSQAQM-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  3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 402.49, ALogP 5.53, HBA 3, HBD 2, PSA 67.43, QED 0.55
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(NC(=O)c3ccc(Cl)cc3)c2)c1
InChIKey: BWFFZKGXDPCGIX-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 364.83, ALogP 5.15, HBA 2, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): O=C(Nc1cc(N2CCSCC2)ncn1)c1ccccc1
InChIKey: KACXHAJZHJLYPT-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 300.39, ALogP 2.28, HBA 5, HBD 1, PSA 58.12, QED 0.94
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccccc2)c1)c1ccccc1
InChIKey: SDLHRUDTCAGBLQ-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  24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 316.36, ALogP 4.19, HBA 2, HBD 2, PSA 58.2, QED 0.76
Compound (SMILES): O=C(Nc1ccccc1)C1(CCOc2ccccc2)CCN(Cc2ccc(O)c(Cl)c2)CC1
InChIKey: QHMZVFUKNGYBOM-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 464.99, ALogP 5.74, HBA 4, HBD 2, PSA 61.8, QED 0.45
Compound (SMILES): O=C(CCN1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1)c1ccc2[nH]c(=O)oc2c1
InChIKey: JMSUDQYHPSNBSN-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase substrate by horseradish peroxidase/choline oxidase-coupled assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 478.33, ALogP 3.96, HBA 6, HBD 1, PSA 95.85, QED 0.54
Compound (SMILES): N#CC1(c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc2)CCCC1
InChIKey: WPEWQEMJFLWMLV-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 397.48, ALogP 4.68, HBA 5, HBD 2, PSA 90.7, QED 0.63
Compound (SMILES): COC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1
InChIKey: RDMOROXKXONCAL-UEKVPHQBSA-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 365.41, ALogP -0.07, HBA 6, HBD 3, PSA 121.96, QED 0.46
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)/N=C2\C=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc32)cc1
InChIKey: XZMSGMDXZKYDIU-WNAAXNPUSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 494.59, ALogP 4.05, HBA 5, HBD 1, PSA 109.74, QED 0.56
Compound (SMILES): COc1ccc(N(CC2CC2)C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1
InChIKey: BEPQSDSOUDZNBE-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  16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 413.95, ALogP 4.82, HBA 3, HBD 0, PSA 36.02, QED 0.7
Compound (SMILES): CC1CCCCN1c1cc(NC(=O)c2ccccc2)ncn1.O=CO
InChIKey: AWXBMGDHMATBPZ-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): Cc1ccc(-c2nc(C(=O)NCCCN3CCOCC3)cc3c2[nH]c2ccccc23)cc1
InChIKey: AOAIVWHJDSQHEK-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 428.54, ALogP 4.14, HBA 4, HBD 2, PSA 70.25, QED 0.45
Compound (SMILES): Cc1cnc(-c2cc(N3CCN(C(=O)CCS(C)(=O)=O)CC3)ncc2Cl)c(C)c1
InChIKey: BBVNTTZIOTWDSV-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Radioligand Competition Binding Assay: For the binding competition assay, 100 μL of Assay Buffer was added to all the wells of a 96 well GF/B filter plate (Millipore MultiScreen-HTS-FB cat# MSFBN6B50) for 10 minutes to pre-wet the filter prior to evacuation of the buffer (8 inches Hg for 8 seconds). To the pre-wet wells is added: 20 μL of Assay Buffer, 10 μL diluted test agent, 20 μL of a tritiated Smo antagonist (15 nM stock solution), and 50 μL of membrane preparation (40 μg total protein per well). The plates are sealed and mixed at room temperature for 5 min, incubated at room temperature for 2 hours, then washed 5 times with 100 μL/each of wash buffer and vacuum dried for 8 seconds at 8 inches Hg. The plate is then dried for one hour in a 60° C. oven prior to the addition of 45 μL of Microscint 20 (Packard, #6013621) to each well and incubation at RT for 30 minutes to 1 hour. The plate is counted in a TopCount scintillation counter (Perkin Elmer).
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 436.97, ALogP 2.5, HBA 6, HBD 0, PSA 83.47, QED 0.72
Compound (SMILES): CCCCCCCCCCCCCCn1cc[n+](C)c1.[Cl-]
InChIKey: SDXDXENAFAXVMX-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 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 279.49, ALogP 5.01, HBA 1, HBD 0, PSA 8.81, QED 0.35
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(NC(=O)c3ccccc3Cl)c2)c1
InChIKey: QOUFOUKZPOFDSA-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  23 nM (pChEMBL 7.638000011444092)
Descriptors: MW 364.83, ALogP 5.15, HBA 2, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): COc1ccccc1NC(=O)c1cccc(NC(=O)c2ccccc2C(F)(F)F)c1
InChIKey: GYQSILBPRNOVKR-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  1320 nM (pChEMBL 5.879000186920166)
Descriptors: MW 414.38, ALogP 5.22, HBA 3, HBD 2, PSA 67.43, QED 0.6
Compound (SMILES): CN(C)c1cc(NC(=O)c2ccccc2F)ncn1
InChIKey: FJVCOGVCBQRECB-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): CN1CCN(C)/C(=N/c2ccc([N+](=O)[O-])cc2C(=O)Nc2ccccc2)C1
InChIKey: DCAMTBFFNOHDAW-DYTRJAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) incubated for 90 mins by [gamma-33P]-ATP based scintillation counting method
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 367.41, ALogP 2.75, HBA 5, HBD 1, PSA 91.08, QED 0.66
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2ccccc2n(Cc2ccccc2)c1=O
InChIKey: CAOSCCRYLYQBES-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human PHD2
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 352.35, ALogP 1.57, HBA 5, HBD 3, PSA 108.63, QED 0.65
Compound (SMILES): O=C(Nc1cc(N2CCCCC2)ncn1)c1ccc(Br)o1
InChIKey: BDLYTTNBLYVXKK-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 351.2, ALogP 3.07, HBA 5, HBD 1, PSA 71.26, QED 0.92
Compound (SMILES): COC(=O)c1cc(Br)cnc1N1CCC(NC2CCCCC2)C1
InChIKey: JOYRSQQCLWAALH-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  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 382.3, ALogP 3.13, HBA 5, HBD 1, PSA 54.46, QED 0.81
Compound (SMILES): COC(=O)c1cc(Br)cnc1N1CCC(NC2CCOCC2)CC1
InChIKey: AEJRXZAXGRDVEN-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  50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 398.3, ALogP 2.37, HBA 6, HBD 1, PSA 63.69, QED 0.79
Compound (SMILES): C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](N)C[C@@H]1NC(=N)C(=O)O.Cl
InChIKey: ZDRBJJNXJOSCLR-NZXABURVSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 379.37, ALogP -4.33, HBA 10, HBD 9, PSA 218.81, QED 0.17
Compound (SMILES): O=C(O)c1cc(Br)cnc1N1CCC(NC2CCCCC2)CC1
InChIKey: JJSWLBZAYHLUNB-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 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 382.3, ALogP 3.43, HBA 4, HBD 2, PSA 65.46, QED 0.84
Compound (SMILES): CCOC(=O)c1ccc(N2CC3CCCCN3C2c2cccc(OC)c2O)cc1
InChIKey: RYOFLBSHVDGRGD-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 396.49, ALogP 3.95, HBA 6, HBD 1, PSA 62.24, QED 0.77
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1)c1ccccc1
InChIKey: UZTAIVYOAUVHIK-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 384.36, ALogP 5.21, HBA 2, HBD 2, PSA 58.2, QED 0.65
Compound (SMILES): O=C(CCNC(=O)c1ccc(Cl)cc1)N[C@@H]1CCCc2ccccc21
InChIKey: WDLPDTHFFBNPGK-GOSISDBHSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 356.85, ALogP 3.65, HBA 2, HBD 2, PSA 58.2, QED 0.86
Compound (SMILES): Cc1cc(C)c(O)c(C(=O)CC2CC(=O)NC(=O)C2)c1
InChIKey: YTLMIHBTPWTPEV-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 = 9879 nM (pChEMBL 5)
Descriptors: MW 275.3, ALogP 1.63, HBA 4, HBD 2, PSA 83.47, QED 0.65
Compound (SMILES): CC(=O)c1cccc(NCc2cc(C(=O)N(C)C(C)c3ccccn3)no2)c1
InChIKey: PKFXDMMSSQUEBU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: PubChem BioAssay. Discovery of Novel Antagonists of Muscarinic Receptor M5: CRC Assay.   (Class of assay: confirmatory) 
Measurement: IC50  6770 nM (pChEMBL 5.169000148773193)
Descriptors: MW 378.43, ALogP 3.72, HBA 6, HBD 1, PSA 88.33, QED 0.63
Compound (SMILES): CC(C)OC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(O)c(Cl)c2)CC1
InChIKey: XSCBAUNBSITGFU-UHFFFAOYSA-N
Target: Protein disulfide-isomerase A6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15084
Assay: PubChem BioAssay. Secondary Assay for Selectivity of PDI Inhibitors (against ERp5) Measured in Biochemical System Using Plate Reader - 2137-04_Inhibitor_Dose_DryPowder_Activity_Set3.   (Class of assay: confirmatory) 
Measurement: AC50  30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.96, ALogP 5.05, HBA 5, HBD 1, PSA 59, QED 0.59
Compound (SMILES): O=C(CSc1nnc(SCc2cccc3ccccc23)s1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: HWAGBYPJVVDBLJ-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 > 83300 nM (pChEMBL 4.078999996185303)
Descriptors: MW 585.78, ALogP 5.97, HBA 10, HBD 2, PSA 113.94, QED 0.19
Compound (SMILES): Cc1nc(NC(=O)c2ccccc2)cc(N(C)C)n1
InChIKey: NHXUTYHYFMCOIM-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 256.31, ALogP 2.1, HBA 4, HBD 1, PSA 58.12, QED 0.91
Compound (SMILES): CC(C)Nc1cc(NC(=O)c2ccccc2)ncn1
InChIKey: RZUMSEAUPXVHDG-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 256.31, ALogP 2.55, HBA 4, HBD 2, PSA 66.91, QED 0.88
Compound (SMILES): COC(=O)c1cc(Br)cnc1N1CCC(N(C)C2CCCCC2)CC1
InChIKey: HGYWYIFRODIYFX-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 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 410.36, ALogP 3.86, HBA 5, HBD 0, PSA 45.67, QED 0.71
Compound (SMILES): O=C(C1CCN(c2ccccn2)CC1)N(CC1CC1)c1ccc(Cl)cc1
InChIKey: SQJJBIUVTQSIJX-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  18854 nM (pChEMBL 4.724999904632568)
Descriptors: MW 369.9, ALogP 4.39, HBA 3, HBD 0, PSA 36.44, QED 0.78
Compound (SMILES): CCOc1cc(CNC2CCC2)cc(Cl)c1OCc1ccc(F)cc1.Cl
InChIKey: OSEJUGURMRTCEA-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 363.86, ALogP 5.1, HBA 3, HBD 1, PSA 30.49, QED 0.71
Compound (SMILES): CC(Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccccc1OCC(F)(F)F
InChIKey: PNCPYILNMDWPEY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human alpha-1A adrenergic receptor transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 495.54, ALogP 3.07, HBA 6, HBD 3, PSA 97.05, QED 0.37
Compound (SMILES): COc1ccccc1C(=O)Nc1cc(N2CCCCC2)ncn1
InChIKey: SEFFKGHHOVASNL-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 312.37, ALogP 2.73, HBA 5, HBD 1, PSA 67.35, QED 0.94
Compound (SMILES): COC(=O)c1cc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1
InChIKey: BTXWCRCKZYCRKL-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 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 354.43, ALogP 4.89, HBA 5, HBD 0, PSA 44.76, QED 0.61
Compound (SMILES): CCOc1ccccc1NC(=O)c1cccc(NC(=O)c2cccc(Cl)c2)c1
InChIKey: NCKFBOZFTMGCTG-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  39 nM (pChEMBL 7.408999919891357)
Descriptors: MW 394.86, ALogP 5.24, HBA 3, HBD 2, PSA 67.43, QED 0.6
Compound (SMILES): CCCn1/c(=N/C(=O)c2ccco2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21
InChIKey: SOPJQJLWSNJZCY-LYBHJNIJSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 420.43, ALogP 2.57, HBA 8, HBD 0, PSA 108.17, QED 0.36
Compound (SMILES): CCOc1ccccc1NC(=O)c1cccc(NC(=O)CC2CCCC2)c1
InChIKey: OSHQVSLMUWSXQS-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  4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 366.46, ALogP 4.86, HBA 3, HBD 2, PSA 67.43, QED 0.74