lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)S(=O)(=O)c1ccccc1
InChIKey: BNVARJNOGSWBHN-MDWZMJQESA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for inhibitors of the Hepatitis C Virus non-structural protein 3 helicase (NS3). (Class of assay: confirmatory) [Related pubchem assays: 1830 (Summary AID.), 1800 (Primary screen (NS3 inhibitors).), 1943 (Confirmation screen (NS3 inhibitors).)]
Measurement: IC50 = 4389 nM (pChEMBL 5.360000133514404)
Descriptors: MW 301.32, ALogP 2.44, HBA 5, HBD 2, PSA 98.39, QED 0.67
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(OC(=O)CN3C(=O)c4cccc5cccc(c45)C3=O)cc21
InChIKey: YTWOPTMZSPJZRV-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 76900 nM (pChEMBL 4.110000133514404)
Descriptors: MW 426.47, ALogP 4.65, HBA 5, HBD 1, PSA 75.71, QED 0.37
Compound (SMILES): CC(=O)N(C1=C(Cl)C(=O)c2ccccc2C1=O)c1ccc(C(=O)O)cc1
InChIKey: SLPYZNNPGREBMV-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 3770 nM (pChEMBL 5.420000076293945)
Descriptors: MW 369.76, ALogP 3.27, HBA 4, HBD 1, PSA 91.75, QED 0.9
Compound (SMILES): N=C1/C(=C\c2ccc(SCc3ccco3)o2)C(=O)N=C2SC=NN12
InChIKey: SARXRMBOHZLQRM-FSIQGLLKSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  59630 nM (pChEMBL 4.224999904632568)
Descriptors: MW 358.4, ALogP 3.41, HBA 7, HBD 1, PSA 95.16, QED 0.66
Compound (SMILES): CC(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(=O)CC(C)C
InChIKey: ALKTVPFKDYZFGA-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 388.42, ALogP 3.53, HBA 7, HBD 0, PSA 92.04, QED 0.58
Compound (SMILES): Cc1cccc(N2C(=O)NC(=O)/C(=C\c3cnn(-c4ccccc4)c3)C2=O)c1
InChIKey: IZYLJRRYKPUHJW-WOJGMQOQSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Calcium Signal Transduction. (Class of assay: confirmatory) [Related pubchem assays: 1464, 1461 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 372.38, ALogP 2.85, HBA 5, HBD 1, PSA 84.3, QED 0.57
Compound (SMILES): COc1ccc2nc(N3CCC(C)CC3)c(C#N)cc2c1
InChIKey: LJDWBWCXFCOQFZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 281.36, ALogP 3.35, HBA 4, HBD 0, PSA 49.15, QED 0.85
Compound (SMILES): CN(C)c1ccc(/C=C/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)cc1
InChIKey: WSBFTODMEZTVBC-WNQIWMROSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  12103 nM (pChEMBL 4.916999816894531)
Descriptors: MW 361.4, ALogP 2.98, HBA 4, HBD 1, PSA 69.72, QED 0.67
Compound (SMILES): Cc1c(Nc2cc(Cl)c3nonc3c2[N+](=O)[O-])c(=O)n(-c2ccccc2)n1C
InChIKey: VEBFQFOWBNEFAP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2136, AID2285, AID2495, AID434981, AID463105, AID488826, AID488935]
Measurement: IC50 = 4140 nM (pChEMBL 5.380000114440918)
Descriptors: MW 400.78, ALogP 3.33, HBA 9, HBD 1, PSA 121.02, QED 0.41
Compound (SMILES): COCCCNc1c(O)nc2cccc3c2c1-c1ccccc1C3=O
InChIKey: SGAPBLVHCYMHCF-UHFFFAOYSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: PUBCHEM_BIOASSAY: C-LANA FP assay Measured in Biochemical System Using Plate Reader - 2117-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504431]
Measurement: AC50 = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 334.38, ALogP 3.6, HBA 5, HBD 2, PSA 71.45, QED 0.55
Compound (SMILES): O=C(OCn1ncc(Br)c(Br)c1=O)c1ccccc1Cl
InChIKey: SONRITFXFYRCJG-UHFFFAOYSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 422.46, ALogP 3.24, HBA 5, HBD 0, PSA 61.19, QED 0.71
Compound (SMILES): CN1CCN(C(=O)c2sc(=S)n(-c3ccccc3)c2N)CC1
InChIKey: XEANEUCWOMKWJS-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 7250 nM (pChEMBL 5.139999866485596)
Descriptors: MW 334.47, ALogP 2.24, HBA 6, HBD 1, PSA 54.5, QED 0.86
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)c1ccc(Cl)s1
InChIKey: JMDWRSXOOKZTAC-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 2059 nM (pChEMBL 5.690000057220459)
Descriptors: MW 321.81, ALogP 4.17, HBA 5, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): CCCc1nc2sc3c(SCC(=O)NCc4ccco4)ncnc3c2c2c1CCC2
InChIKey: ROVCYKXDPUSVNC-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 438.58, ALogP 4.68, HBA 7, HBD 1, PSA 80.91, QED 0.33
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)S(=O)(=O)c1ccccc1
InChIKey: BNVARJNOGSWBHN-MDWZMJQESA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 301.32, ALogP 2.44, HBA 5, HBD 2, PSA 98.39, QED 0.67
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(OC(=O)CN3C(=O)c4cccc5cccc(c45)C3=O)cc21
InChIKey: YTWOPTMZSPJZRV-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of Hepatocyte nuclear factor 4 (HNF4) dimerization. (Class of assay: confirmatory) 
Measurement: IC50  6952 nM (pChEMBL 5.1579999923706055)
Descriptors: MW 426.47, ALogP 4.65, HBA 5, HBD 1, PSA 75.71, QED 0.37
Compound (SMILES): CC(=O)N(C1=C(Cl)C(=O)c2ccccc2C1=O)c1ccc(C(=O)O)cc1
InChIKey: SLPYZNNPGREBMV-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.76, ALogP 3.27, HBA 4, HBD 1, PSA 91.75, QED 0.9
Compound (SMILES): N=C1/C(=C\c2ccc(SCc3ccco3)o2)C(=O)N=C2SC=NN12
InChIKey: SARXRMBOHZLQRM-FSIQGLLKSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 358.4, ALogP 3.41, HBA 7, HBD 1, PSA 95.16, QED 0.66
Compound (SMILES): CC(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(=O)CC(C)C
InChIKey: ALKTVPFKDYZFGA-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 388.42, ALogP 3.53, HBA 7, HBD 0, PSA 92.04, QED 0.58
Compound (SMILES): COc1ccc2nc(N3CCC(C)CC3)c(C#N)cc2c1
InChIKey: LJDWBWCXFCOQFZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 281.36, ALogP 3.35, HBA 4, HBD 0, PSA 49.15, QED 0.85
Compound (SMILES): CN(C)c1ccc(/C=C/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)cc1
InChIKey: WSBFTODMEZTVBC-WNQIWMROSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 361.4, ALogP 2.98, HBA 4, HBD 1, PSA 69.72, QED 0.67
Compound (SMILES): Cc1c(Nc2cc(Cl)c3nonc3c2[N+](=O)[O-])c(=O)n(-c2ccccc2)n1C
InChIKey: VEBFQFOWBNEFAP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Selective Antagonists of the KOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID488822, AID488842, AID488935]
Measurement: IC50 = 29995 nM (pChEMBL 4.519999980926514)
Descriptors: MW 400.78, ALogP 3.33, HBA 9, HBD 1, PSA 121.02, QED 0.41
Compound (SMILES): COCCCNc1c(O)nc2cccc3c2c1-c1ccccc1C3=O
InChIKey: SGAPBLVHCYMHCF-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-based biochemical high throughput dose response assay for activators of recombinant IDE. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588439, AID588440, AID588442]
Measurement: EC50 > 54693 nM (pChEMBL 4.26200008392334)
Descriptors: MW 334.38, ALogP 3.6, HBA 5, HBD 2, PSA 71.45, QED 0.55
Compound (SMILES): O=C(OCn1ncc(Br)c(Br)c1=O)c1ccccc1Cl
InChIKey: SONRITFXFYRCJG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 422.46, ALogP 3.24, HBA 5, HBD 0, PSA 61.19, QED 0.71
Compound (SMILES): CN1CCN(C(=O)c2sc(=S)n(-c3ccccc3)c2N)CC1
InChIKey: XEANEUCWOMKWJS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: SAR analysis of chemical inhibitors of HePTP using a Fluorescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1661, AID2085, AID521]
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 334.47, ALogP 2.24, HBA 6, HBD 1, PSA 54.5, QED 0.86
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)c1ccc(Cl)s1
InChIKey: JMDWRSXOOKZTAC-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Lymphoblastoid Cells (LCL) Cytotoxicity Secondary Assay Measured in Cell-Based System Using Plate Reader - 2122-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 1338 nM (pChEMBL 5.869999885559082)
Descriptors: MW 321.81, ALogP 4.17, HBA 5, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): CCCc1nc2sc3c(SCC(=O)NCc4ccco4)ncnc3c2c2c1CCC2
InChIKey: ROVCYKXDPUSVNC-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 438.58, ALogP 4.68, HBA 7, HBD 1, PSA 80.91, QED 0.33
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(OC(=O)CN3C(=O)c4cccc5cccc(c45)C3=O)cc21
InChIKey: YTWOPTMZSPJZRV-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 6280 nM (pChEMBL 5.199999809265137)
Descriptors: MW 426.47, ALogP 4.65, HBA 5, HBD 1, PSA 75.71, QED 0.37
Compound (SMILES): CC(=O)N(C1=C(Cl)C(=O)c2ccccc2C1=O)c1ccc(C(=O)O)cc1
InChIKey: SLPYZNNPGREBMV-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 369.76, ALogP 3.27, HBA 4, HBD 1, PSA 91.75, QED 0.9
Compound (SMILES): CC(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(=O)CC(C)C
InChIKey: ALKTVPFKDYZFGA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 388.42, ALogP 3.53, HBA 7, HBD 0, PSA 92.04, QED 0.58
Compound (SMILES): CN(C)c1ccc(/C=C/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)cc1
InChIKey: WSBFTODMEZTVBC-WNQIWMROSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 361.4, ALogP 2.98, HBA 4, HBD 1, PSA 69.72, QED 0.67
Compound (SMILES): Cc1c(Nc2cc(Cl)c3nonc3c2[N+](=O)[O-])c(=O)n(-c2ccccc2)n1C
InChIKey: VEBFQFOWBNEFAP-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 8970 nM (pChEMBL 5.050000190734863)
Descriptors: MW 400.78, ALogP 3.33, HBA 9, HBD 1, PSA 121.02, QED 0.41
Compound (SMILES): COCCCNc1c(O)nc2cccc3c2c1-c1ccccc1C3=O
InChIKey: SGAPBLVHCYMHCF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 1575 nM (pChEMBL 5.800000190734863)
Descriptors: MW 334.38, ALogP 3.6, HBA 5, HBD 2, PSA 71.45, QED 0.55
Compound (SMILES): O=C(OCn1ncc(Br)c(Br)c1=O)c1ccccc1Cl
InChIKey: SONRITFXFYRCJG-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 422.46, ALogP 3.24, HBA 5, HBD 0, PSA 61.19, QED 0.71
Compound (SMILES): CN1CCN(C(=O)c2sc(=S)n(-c3ccccc3)c2N)CC1
InChIKey: XEANEUCWOMKWJS-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: Fluorescent assay for identification of compounds that inhibit VHR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1957, AID1958, AID1992, AID2004, AID2070, AID2074, AID2684, AID488861]
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 334.47, ALogP 2.24, HBA 6, HBD 1, PSA 54.5, QED 0.86
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(OC(=O)CN3C(=O)c4cccc5cccc(c45)C3=O)cc21
InChIKey: YTWOPTMZSPJZRV-UHFFFAOYSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  6422 nM (pChEMBL 5.191999912261963)
Descriptors: MW 426.47, ALogP 4.65, HBA 5, HBD 1, PSA 75.71, QED 0.37
Compound (SMILES): CC(=O)N(C1=C(Cl)C(=O)c2ccccc2C1=O)c1ccc(C(=O)O)cc1
InChIKey: SLPYZNNPGREBMV-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response assay to identify inhibitors of human tyrosyl-DNA phosphodiesterase 2 (TDP2).   (Class of assay: confirmatory) 
Measurement: IC50 = 9395 nM (pChEMBL 5.03000020980835)
Descriptors: MW 369.76, ALogP 3.27, HBA 4, HBD 1, PSA 91.75, QED 0.9
Compound (SMILES): CC(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(=O)CC(C)C
InChIKey: ALKTVPFKDYZFGA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 388.42, ALogP 3.53, HBA 7, HBD 0, PSA 92.04, QED 0.58
Compound (SMILES): CN(C)c1ccc(/C=C/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)cc1
InChIKey: WSBFTODMEZTVBC-WNQIWMROSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 = 71200 nM (pChEMBL 4.150000095367432)
Descriptors: MW 361.4, ALogP 2.98, HBA 4, HBD 1, PSA 69.72, QED 0.67
Compound (SMILES): Cc1c(Nc2cc(Cl)c3nonc3c2[N+](=O)[O-])c(=O)n(-c2ccccc2)n1C
InChIKey: VEBFQFOWBNEFAP-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for inhibitors of TLR9-MyD88 binding. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 4311 nM (pChEMBL 5.369999885559082)
Descriptors: MW 400.78, ALogP 3.33, HBA 9, HBD 1, PSA 121.02, QED 0.41
Compound (SMILES): COCCCNc1c(O)nc2cccc3c2c1-c1ccccc1C3=O
InChIKey: SGAPBLVHCYMHCF-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dose response assay to identify activators of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588681]
Measurement: EC50 > 54693 nM (pChEMBL 4.26200008392334)
Descriptors: MW 334.38, ALogP 3.6, HBA 5, HBD 2, PSA 71.45, QED 0.55
Compound (SMILES): O=C(OCn1ncc(Br)c(Br)c1=O)c1ccccc1Cl
InChIKey: SONRITFXFYRCJG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 422.46, ALogP 3.24, HBA 5, HBD 0, PSA 61.19, QED 0.71
Compound (SMILES): CN1CCN(C(=O)c2sc(=S)n(-c3ccccc3)c2N)CC1
InChIKey: XEANEUCWOMKWJS-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 5510 nM (pChEMBL 5.260000228881836)
Descriptors: MW 334.47, ALogP 2.24, HBA 6, HBD 1, PSA 54.5, QED 0.86
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(OC(=O)CN3C(=O)c4cccc5cccc(c45)C3=O)cc21
InChIKey: YTWOPTMZSPJZRV-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 64200 nM (pChEMBL 4.190000057220459)
Descriptors: MW 426.47, ALogP 4.65, HBA 5, HBD 1, PSA 75.71, QED 0.37
Compound (SMILES): Cc1c(Nc2cc(Cl)c3nonc3c2[N+](=O)[O-])c(=O)n(-c2ccccc2)n1C
InChIKey: VEBFQFOWBNEFAP-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 400.78, ALogP 3.33, HBA 9, HBD 1, PSA 121.02, QED 0.41
Compound (SMILES): COCCCNc1c(O)nc2cccc3c2c1-c1ccccc1C3=O
InChIKey: SGAPBLVHCYMHCF-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Epi-absorbance-based dose response assay for common IMP-1 and VIM-2 inhibitors: biochemical high throughput screening assay to identify inhibitors of VIM-2 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 334.38, ALogP 3.6, HBA 5, HBD 2, PSA 71.45, QED 0.55
Compound (SMILES): O=C(OCn1ncc(Br)c(Br)c1=O)c1ccccc1Cl
InChIKey: SONRITFXFYRCJG-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 422.46, ALogP 3.24, HBA 5, HBD 0, PSA 61.19, QED 0.71
Compound (SMILES): CN1CCN(C(=O)c2sc(=S)n(-c3ccccc3)c2N)CC1
InChIKey: XEANEUCWOMKWJS-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 absorbance Assay for In Vitro dose response studies. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1992, AID2004]
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 334.47, ALogP 2.24, HBA 6, HBD 1, PSA 54.5, QED 0.86
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(OC(=O)CN3C(=O)c4cccc5cccc(c45)C3=O)cc21
InChIKey: YTWOPTMZSPJZRV-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 426.47, ALogP 4.65, HBA 5, HBD 1, PSA 75.71, QED 0.37
Compound (SMILES): Cc1c(Nc2cc(Cl)c3nonc3c2[N+](=O)[O-])c(=O)n(-c2ccccc2)n1C
InChIKey: VEBFQFOWBNEFAP-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  21440 nM (pChEMBL 4.669000148773193)
Descriptors: MW 400.78, ALogP 3.33, HBA 9, HBD 1, PSA 121.02, QED 0.41
Compound (SMILES): O=C(OCn1ncc(Br)c(Br)c1=O)c1ccccc1Cl
InChIKey: SONRITFXFYRCJG-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 422.46, ALogP 3.24, HBA 5, HBD 0, PSA 61.19, QED 0.71
Compound (SMILES): CN1CCN(C(=O)c2sc(=S)n(-c3ccccc3)c2N)CC1
InChIKey: XEANEUCWOMKWJS-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1992, AID2004, AID2070, AID2085]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 334.47, ALogP 2.24, HBA 6, HBD 1, PSA 54.5, QED 0.86
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(OC(=O)CN3C(=O)c4cccc5cccc(c45)C3=O)cc21
InChIKey: YTWOPTMZSPJZRV-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  15290 nM (pChEMBL 4.815999984741211)
Descriptors: MW 426.47, ALogP 4.65, HBA 5, HBD 1, PSA 75.71, QED 0.37
Compound (SMILES): Cc1c(Nc2cc(Cl)c3nonc3c2[N+](=O)[O-])c(=O)n(-c2ccccc2)n1C
InChIKey: VEBFQFOWBNEFAP-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. PAX8: PAX8-dependent cytotoxicity Measured in Cell-Based System Using Plate Reader - 7054-06_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 50300 nM (pChEMBL 4.300000190734863)
Descriptors: MW 400.78, ALogP 3.33, HBA 9, HBD 1, PSA 121.02, QED 0.41
Compound (SMILES): O=C(OCn1ncc(Br)c(Br)c1=O)c1ccccc1Cl
InChIKey: SONRITFXFYRCJG-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID493003]
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 422.46, ALogP 3.24, HBA 5, HBD 0, PSA 61.19, QED 0.71
Compound (SMILES): CN1CCN(C(=O)c2sc(=S)n(-c3ccccc3)c2N)CC1
InChIKey: XEANEUCWOMKWJS-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of MKP-3 - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1055, AID1661, AID425, AID553, AID566]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.47, ALogP 2.24, HBA 6, HBD 1, PSA 54.5, QED 0.86
Compound (SMILES): O=C(OCn1ncc(Br)c(Br)c1=O)c1ccccc1Cl
InChIKey: SONRITFXFYRCJG-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 6120 nM (pChEMBL 5.210000038146973)
Descriptors: MW 422.46, ALogP 3.24, HBA 5, HBD 0, PSA 61.19, QED 0.71
Compound (SMILES): CN1CCN(C(=O)c2sc(=S)n(-c3ccccc3)c2N)CC1
InChIKey: XEANEUCWOMKWJS-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878]
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 334.47, ALogP 2.24, HBA 6, HBD 1, PSA 54.5, QED 0.86
Compound (SMILES): O=C(OCn1ncc(Br)c(Br)c1=O)c1ccccc1Cl
InChIKey: SONRITFXFYRCJG-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 2005 nM (pChEMBL 5.699999809265137)
Descriptors: MW 422.46, ALogP 3.24, HBA 5, HBD 0, PSA 61.19, QED 0.71
Compound (SMILES): CN1CCN(C(=O)c2sc(=S)n(-c3ccccc3)c2N)CC1
InChIKey: XEANEUCWOMKWJS-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 334.47, ALogP 2.24, HBA 6, HBD 1, PSA 54.5, QED 0.86
Compound (SMILES): O=C(OCn1ncc(Br)c(Br)c1=O)c1ccccc1Cl
InChIKey: SONRITFXFYRCJG-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 60690 nM (pChEMBL 4.21999979019165)
Descriptors: MW 422.46, ALogP 3.24, HBA 5, HBD 0, PSA 61.19, QED 0.71
Compound (SMILES): CN1CCN(C(=O)c2sc(=S)n(-c3ccccc3)c2N)CC1
InChIKey: XEANEUCWOMKWJS-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 54600 nM (pChEMBL 4.260000228881836)
Descriptors: MW 334.47, ALogP 2.24, HBA 6, HBD 1, PSA 54.5, QED 0.86
Compound (SMILES): O=C(OCn1ncc(Br)c(Br)c1=O)c1ccccc1Cl
InChIKey: SONRITFXFYRCJG-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 8372 nM (pChEMBL 5.079999923706055)
Descriptors: MW 422.46, ALogP 3.24, HBA 5, HBD 0, PSA 61.19, QED 0.71
Compound (SMILES): O=C(OCn1ncc(Br)c(Br)c1=O)c1ccccc1Cl
InChIKey: SONRITFXFYRCJG-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 > 49761 nM (pChEMBL 4.302999973297119)
Descriptors: MW 422.46, ALogP 3.24, HBA 5, HBD 0, PSA 61.19, QED 0.71
Compound (SMILES): O=C(Nc1nc(-c2nc3ccccc3s2)cs1)C1COc2ccccc2O1
InChIKey: GSADNJOZEXKTBS-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71507 nM (pChEMBL 4.145999908447266)
Descriptors: MW 395.47, ALogP 4.2, HBA 7, HBD 1, PSA 73.34, QED 0.56
Compound (SMILES): CC(=O)N(C1=C(Cl)C(=O)c2ccccc2C1=O)c1ccc(C(=O)O)cc1
InChIKey: SLPYZNNPGREBMV-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 17310 nM (pChEMBL 4.760000228881836)
Descriptors: MW 369.76, ALogP 3.27, HBA 4, HBD 1, PSA 91.75, QED 0.9
Compound (SMILES): CC(=O)N(C1=C(Cl)C(=O)c2ccccc2C1=O)c1ccc(C(=O)O)cc1
InChIKey: SLPYZNNPGREBMV-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 3770 nM (pChEMBL 5.420000076293945)
Descriptors: MW 369.76, ALogP 3.27, HBA 4, HBD 1, PSA 91.75, QED 0.9
Compound (SMILES): N=C1/C(=C\c2ccc(SCc3ccco3)o2)C(=O)N=C2SC=NN12
InChIKey: SARXRMBOHZLQRM-FSIQGLLKSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 358.4, ALogP 3.41, HBA 7, HBD 1, PSA 95.16, QED 0.66
Compound (SMILES): O=C(Nc1nc(-c2nc3ccccc3s2)cs1)C1COc2ccccc2O1
InChIKey: GSADNJOZEXKTBS-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71507 nM (pChEMBL 4.145999908447266)
Descriptors: MW 395.47, ALogP 4.2, HBA 7, HBD 1, PSA 73.34, QED 0.56
Compound (SMILES): CN1CCCC[C@H]1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21
InChIKey: SLVMESMUVMCQIY-AJWVYOOVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human 5-hydroxytryptamine 1A receptor was determined by using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 386.59, ALogP 4.9, HBA 4, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): CN1CCCC[C@@H]1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21
InChIKey: SLVMESMUVMCQIY-DIERRCTGSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards rat 5-hydroxytryptamine 2A receptor was determined by using [3H]-ketanserin as radioligand
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 386.59, ALogP 4.9, HBA 4, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: BMGQWWVMWDBQGC-IIFHNQTCSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Binding constant for MERTK kinase domain
Measurement: Kd = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 570.65, ALogP 5.91, HBA 6, HBD 1, PSA 77.73, QED 0.29
Compound (SMILES): CC[C@H]1C(=O)OC[C@H]1Cc1cncn1C
InChIKey: QCHFTSOMWOSFHM-PSASIEDQSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 208.26, ALogP 1.16, HBA 4, HBD 0, PSA 44.12, QED 0.7
Compound (SMILES): CN1CCN(CCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1
InChIKey: VZYCZNZBPPHOFY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 446.64, ALogP 3.18, HBA 6, HBD 0, PSA 47.1, QED 0.68
Compound (SMILES): CCCN(CCc1ccccc1)[C@H]1CCc2c(O)cccc2C1
InChIKey: DEYFWGXTPWNADC-IBGZPJMESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity at mutant D2 receptor (S194A) in C6 (glioma) cell membranes.
Measurement: Kd = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 309.45, ALogP 4.2, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): O=S(=O)(Nc1ccc2[nH]cc(C[C@H]3CCCN3)c2c1)c1ccccc1Cl
InChIKey: CZEUYEVFOZRSCP-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: Inhibition of [3H]8-OH-DPAT binding to human 5-hydroxytryptamine 1F receptor expressed in CHO cells
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 389.91, ALogP 3.92, HBA 3, HBD 3, PSA 73.99, QED 0.62
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccc(Cl)cc5)cc4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: WRVDUHKCIPYGNZ-FQYQUSJJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Apparent binding affinity of compound was determined by antagonism towards Opioid receptor kappa 1 in [35S]GTP-gamma-S, binding assay in guinea pig caudate
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 487, ALogP 4.81, HBA 5, HBD 2, PSA 65.82, QED 0.56
Compound (SMILES): N=C(N)Nc1ccc2c3c([nH]c2c1)[C@@H]1Oc2c(O)ccc4c2[C@@]12CCN(CC1CC1)[C@H](C4)[C@]2(O)C3
InChIKey: XDKOGAAFSBGLBO-GYHUNEDQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Effect on binding to kappa(Glu297Ala) opioid receptor, using [3H]diprenorphine in transiently expressed rat HEK293 cells
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 471.56, ALogP 2.88, HBA 5, HBD 6, PSA 130.62, QED 0.26
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@H](I)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: XEXVJJBUTPOPFH-GNUVVZJLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: In vito concentration required to displace [3H]BRM (Kd = 1.0 nM and concentration is 1.8 nM) from opioid receptor kappa 2 in guinea brain membranes.
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 453.32, ALogP 2.76, HBA 4, HBD 2, PSA 52.93, QED 0.53
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@@H](I)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: XEXVJJBUTPOPFH-LRLHPVAZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: In vito concentration required to displace 9 (Kd = 1.6 nM and concentration is 1.8 nM) from opioid receptor kappa 1 in guinea brain membranes.
Measurement: IC50 = 3.17 nM (pChEMBL 8.5)
Descriptors: MW 453.32, ALogP 2.76, HBA 4, HBD 2, PSA 52.93, QED 0.53
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@H](F)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: PFHGRTXJSIKXPW-GNUVVZJLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: In vito concentration required to displace [3H]BRM (Kd = 1.0 nM and concentration is 1.8 nM) from opioid receptor kappa 2 in guinea brain membranes.
Measurement: IC50 = 7.88 nM (pChEMBL 8.100000381469727)
Descriptors: MW 345.41, ALogP 2.29, HBA 4, HBD 2, PSA 52.93, QED 0.86
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@@H](Br)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: FKIMQZYKFBLWAV-LRLHPVAZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: In vito concentration required to displace 9 (Kd = 1.6 nM and concentration is 1.8 nM) from opioid receptor kappa 1 in guinea brain membranes.
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 406.32, ALogP 2.72, HBA 4, HBD 2, PSA 52.93, QED 0.74
Compound (SMILES): CCO[C@@]12Cc3c([nH]c4ccccc34)[C@]3(C)Oc4c(O)ccc5c4C31CCN(CC1CC1)[C@@H]2C5
InChIKey: OMUSJJBIQWMCAN-DYOOUZMRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 456.59, ALogP 4.79, HBA 4, HBD 2, PSA 57.72, QED 0.59
Compound (SMILES): O=C1[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)CC12Cc1ccccc1C2
InChIKey: WLGQGKOZUDOESI-NZHOUOPXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 from mouse brain membranes.
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 443.54, ALogP 2.92, HBA 5, HBD 2, PSA 70, QED 0.75
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@@H]1c1ccc(Cl)cc1)N2C
InChIKey: ZEOHVQFWFVMPGM-LMRVLLHPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]mazindol binding to the dopamine transporter.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 293.79, ALogP 3.08, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: KQWVAUSXZDRQPZ-VHSZZVNMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Tested for agonist activity against mu opioid receptor in guinea pig ileum
Measurement: IC50 = 5457 nM (pChEMBL 5.260000228881836)
Descriptors: MW 449.64, ALogP 4.85, HBA 4, HBD 0, PSA 36.02, QED 0.51
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)C[C@H]1C
InChIKey: WGIDFDFAOQVAHY-TVZXLZGTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 using [3H]- U-69,593 (1.5 nM) as radioligand in guinea pig brain membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.61, ALogP 4.84, HBA 3, HBD 0, PSA 26.79, QED 0.57
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccccc4)cc2C[C@H]3[C@H]1C5
InChIKey: GRNLHIJZMLLROK-RXJAJXMTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory concentration for inhibition of Opioid receptor mu 1 induced contractions in guinea pig ileum (GPI) smooth muscle assays
Measurement: IC50 = 98.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 396.49, ALogP 4.26, HBA 4, HBD 1, PSA 45.59, QED 0.67
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccccc4)cc2C[C@@]3(O)[C@H]1C5
InChIKey: MVNIBXTXVYCLEI-IFKAHUTRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory concentration for inhibition of Opioid receptor mu 1 induced contractions in guinea pig ileum (GPI) smooth muscle assays
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 412.49, ALogP 3.37, HBA 5, HBD 2, PSA 65.82, QED 0.64
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Cl)c(Cl)c4)cc2C[C@H]3[C@H]1C5
InChIKey: UYVJZQXUZSFCBU-OVNNNXKZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory concentration for inhibition of Opioid receptor mu 1 induced contractions in guinea pig ileum (GPI) smooth muscle assays
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 465.38, ALogP 5.57, HBA 4, HBD 1, PSA 45.59, QED 0.51
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncccc2C[C@H]3[C@H]1C5
InChIKey: AYGOLJCOJMGZAR-ILWKUFEGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory concentration for inhibition of Opioid receptor mu 1 induced contractions in guinea pig ileum (GPI) smooth muscle assays
Measurement: IC50 = 67.7 nM (pChEMBL 7.170000076293945)
Descriptors: MW 320.39, ALogP 2.59, HBA 4, HBD 1, PSA 45.59, QED 0.81
Compound (SMILES): CCO[C@@]12Cc3c([nH]c4ccccc34)[C@]3(C)Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: SHXTYPBRXDOEOV-IFKAHUTRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was evaluated in 3 determinations for the agonistic activity in the Opioid receptor delta 1 of mouse vas deferens
Measurement: EC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 416.52, ALogP 4.01, HBA 4, HBD 2, PSA 57.72, QED 0.66