lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cn1c(=O)c2cccn2c2cc(Br)cnc21)NCCCN1CCN(c2ccc3c(c2)OCO3)CC1
InChIKey: LORASJOAJFSHBR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2285, AID2495]
Measurement: IC50 = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 567.44, ALogP 2.47, HBA 9, HBD 1, PSA 93.34, QED 0.34
Compound (SMILES): COC1(OC)C=CC(=O)C=C1NC(=O)c1ccccc1OC(C)=O
InChIKey: NYHYQDXXVQAQGX-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 331.32, ALogP 1.35, HBA 6, HBD 1, PSA 90.93, QED 0.5
Compound (SMILES): O=C(c1cccc(N2CCNC2=O)c1)N1CCCC(Nc2cccc(F)c2)C1
InChIKey: OHNOFYIPVVFZMX-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 922 nM (pChEMBL 6.039999961853027)
Descriptors: MW 382.44, ALogP 3.07, HBA 3, HBD 2, PSA 64.68, QED 0.85
Compound (SMILES): CC(C)c1ccc(-n2ncc(Cl)c(Oc3ccc(OC(F)(F)F)cc3)c2=O)cc1
InChIKey: HMMCWMBLFYGVOY-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 expressed in HEK293T cells co-expressing Galphaqi3 assessed as calcium release after 15 mins by FLIPR assay assay
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 424.81, ALogP 5.7, HBA 5, HBD 0, PSA 53.35, QED 0.53
Compound (SMILES): COc1cc(-n2ccnc2SC)c(Cl)cc1Cl
InChIKey: IVBXVLALTRVHEF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 289.19, ALogP 3.91, HBA 4, HBD 0, PSA 27.05, QED 0.8
Compound (SMILES): CCN(CC)CCn1c2ccccc2c(=O)c2c(O)ccc(O)c21
InChIKey: FGMCSSRWWVDXPV-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 = 3164 nM (pChEMBL 5.5)
Descriptors: MW 326.4, ALogP 2.91, HBA 5, HBD 2, PSA 65.7, QED 0.56
Compound (SMILES): NC(=O)N1N=C2/C(=C/c3ccccc3)CCCC2C1c1ccccc1
InChIKey: DOVIBCPHDNLZGU-SAPNQHFASA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: PUBCHEM_BIOASSAY: Human Ras-Converting Enzyme Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 12110 nM (pChEMBL 4.920000076293945)
Descriptors: MW 331.42, ALogP 4.36, HBA 2, HBD 1, PSA 58.69, QED 0.87
Compound (SMILES): O=S(=O)(O)c1cc(O)c2ccc(Nc3ccccc3)cc2c1
InChIKey: YGNDWDUEMICDLW-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  40900 nM (pChEMBL 4.388000011444092)
Descriptors: MW 315.35, ALogP 3.54, HBA 4, HBD 3, PSA 86.63, QED 0.64
Compound (SMILES): CCCCCOc1ccc(C(=O)CCC(=O)NNC(=O)c2ccncc2)cc1
InChIKey: PZVWZUQONMKRPZ-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.45, ALogP 3.07, HBA 5, HBD 2, PSA 97.39, QED 0.37
Compound (SMILES): Nc1ccc(C(=O)Nc2ccc3c(O)cc(S(=O)(=O)O)cc3c2)cc1
InChIKey: BRIUJVAXLMLKPY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of Human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 358.38, ALogP 2.63, HBA 5, HBD 4, PSA 129.72, QED 0.42
Compound (SMILES): O=c1c2cc(Br)ccc2sn1-c1ccccc1
InChIKey: XTVWLTBJRNEJDC-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease by FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 306.18, ALogP 3.81, HBA 3, HBD 0, PSA 22, QED 0.67
Compound (SMILES): COc1ccc(Oc2c(C)cnn(-c3ccc(C(C)C)cc3)c2=O)cc1
InChIKey: BGWRLXAKBUUMEC-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 expressed in HEK293T cells co-expressing Galphaqi3 assessed as calcium release after 15 mins by FLIPR assay assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 350.42, ALogP 4.47, HBA 5, HBD 0, PSA 53.35, QED 0.68
Compound (SMILES): CCOc1ccccc1NC(=O)C1=C(C)NC(=O)NC1c1cccc(OC)c1OC
InChIKey: IMXZNZYGEZLJMC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 411.46, ALogP 3.37, HBA 5, HBD 3, PSA 97.92, QED 0.65
Compound (SMILES): O=C1NC(=O)C(=Cc2ccc(Cl)cc2Cl)S1
InChIKey: XUOVOGTZQNQWFV-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) 
Measurement: IC50  4653 nM (pChEMBL 5.331999778747559)
Descriptors: MW 274.13, ALogP 3.32, HBA 3, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): Oc1cc(CNCc2ccccc2)c(O)cc1CNCc1ccccc1
InChIKey: AZVNFJXPILGXEQ-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 348.45, ALogP 3.68, HBA 4, HBD 4, PSA 64.52, QED 0.47
Compound (SMILES): O=C(CCC(=O)Nc1ccc(Cl)cc1Cl)N/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: GXFVBSCXISVCHH-QGMBQPNBSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 399.19, ALogP 3.36, HBA 6, HBD 2, PSA 126.84, QED 0.42
Compound (SMILES): CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4ccc(C(C)=O)cc4)CC3)ccc21
InChIKey: CHRVPHUVXLCABI-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 441.55, ALogP 2.7, HBA 5, HBD 0, PSA 78, QED 0.67
Compound (SMILES): O=C(Cn1nnc(-c2ccccc2)n1)OCc1ccccc1
InChIKey: MLLWPYFCRPAUQE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 294.31, ALogP 2.08, HBA 6, HBD 0, PSA 69.9, QED 0.67
Compound (SMILES): CCOc1[nH]c(/N=C/c2ccco2)c(C#N)c1C#N
InChIKey: ZGBWOHKHVDXOPJ-LZYBPNLTSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 254.25, ALogP 2.5, HBA 5, HBD 1, PSA 98.1, QED 0.85
Compound (SMILES): CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: SSYWGHLHSZZESE-BJMVGYQFSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 7560 nM (pChEMBL 5.119999885559082)
Descriptors: MW 529.62, ALogP 2.41, HBA 8, HBD 1, PSA 125.33, QED 0.31
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccco2)c1)c1ccccc1
InChIKey: RTXREVNFKIEUGS-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: Inhibition of TASK-3 (unknown origin) expressed in CHO cells by thallium flux assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 306.32, ALogP 3.78, HBA 3, HBD 2, PSA 71.34, QED 0.77
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CCCN2C(=O)/C(=C/c3ccccc3)SC2=S)cc1
InChIKey: BFKPPYHEXQOHRY-CYVLTUHYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro dose response studies - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2140, AID2686]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.57, ALogP 4.48, HBA 6, HBD 1, PSA 75.71, QED 0.36
Compound (SMILES): Cc1ccc(NC(=S)NC(NC(=O)OCc2ccccc2)C(Cl)(Cl)Cl)cc1
InChIKey: FCWNHTBGFOOASZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2497]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 446.79, ALogP 4.9, HBA 3, HBD 3, PSA 62.39, QED 0.35
Compound (SMILES): CNC(=S)N/N=C/c1c(C(=O)OC)cnn1-c1ccc(F)cc1F
InChIKey: CZWSVMYPLKKOOE-CNHKJKLMSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 353.35, ALogP 1.36, HBA 6, HBD 2, PSA 80.54, QED 0.37
Compound (SMILES): CCOc1ccc(CNC(=O)C2CCC(=O)N2C2CCCC2)cc1OC
InChIKey: SKWYPVSDMPVJQO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 360.45, ALogP 2.64, HBA 4, HBD 1, PSA 67.87, QED 0.81
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)ccc21
InChIKey: XJQNIUJLPVSAAN-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of NOD-1 mediated NFkappaB activation in HEK293T cells assessed as inhibition of gamma-tri-DAP-induced luciferase activity after 14 hrs by reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 430.49, ALogP 2.01, HBA 6, HBD 0, PSA 104.07, QED 0.54
Compound (SMILES): C[n+]1ccc(C(=O)NCc2ccccc2)cc1.[I-]
InChIKey: ILSOAHPXYZRFBA-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 9761 nM (pChEMBL 5.010000228881836)
Descriptors: MW 227.29, ALogP 1.44, HBA 1, HBD 1, PSA 32.98, QED 0.79
Compound (SMILES): C=CCO/C(O)=C1\C(C)=NC(SC)=C(C#N)C1c1ccc(OCC)cc1
InChIKey: PZHJDDXCVZCLLY-LVZFUZTISA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 370.47, ALogP 4.71, HBA 6, HBD 1, PSA 74.84, QED 0.56
Compound (SMILES): COCCCNC(=O)c1c(N)n(/N=C/c2cccnc2)c2nc3ccccc3nc12
InChIKey: DWGMIRCNXBJFEY-DHRITJCHSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 403.45, ALogP 2.21, HBA 8, HBD 2, PSA 120.31, QED 0.36
Compound (SMILES): Cc1cccc(C)c1-c1ccc(CN2C(CC(C)C)C(=O)N(Cc3cn(CC4CCCCC4)nn3)CCS2(=O)=O)cc1
InChIKey: WWAIHFDHMLXCGQ-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50 = 16587 nM (pChEMBL 4.78000020980835)
Descriptors: MW 591.82, ALogP 5.73, HBA 6, HBD 0, PSA 88.4, QED 0.32
Compound (SMILES): Cc1ccc(S(=O)(=O)SCCCSS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: QOICHLMIPNOKLN-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 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 416.61, ALogP 4.24, HBA 6, HBD 0, PSA 68.28, QED 0.47
Compound (SMILES): FC(F)(F)c1cc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)ccc1Cl
InChIKey: BHLPITNFEWNEDA-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the DOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 466.94, ALogP 6.41, HBA 6, HBD 0, PSA 43.6, QED 0.31
Compound (SMILES): COc1ccccc1NC(=S)NN=C(C)c1ccccn1
InChIKey: PHYCOZLZEUMCBU-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493187, AID493207]
Measurement: EC50 = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 300.39, ALogP 2.8, HBA 4, HBD 2, PSA 58.54, QED 0.52
Compound (SMILES): Cc1cc(C)c(CN2CCN(C(=O)Cn3cnc4c(OCc5ccccc5)ncnc43)CC2)c(C)c1
InChIKey: OHXYGRXPONZZPF-UHFFFAOYSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) 
Measurement: IC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 484.6, ALogP 3.67, HBA 7, HBD 0, PSA 76.38, QED 0.4
Compound (SMILES): CC[C@](C)(C(=O)NC1CCCCC1)N(Cc1ccco1)C(=O)c1ccccn1
InChIKey: GGASVRVMOZGIMT-JOCHJYFZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule agonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID449737]
Measurement: EC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 383.49, ALogP 3.93, HBA 4, HBD 1, PSA 75.44, QED 0.79
Compound (SMILES): COc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(C)=O)CC2)cc1
InChIKey: SBIICRSPNJNEPM-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of NOD-2 mediated NFkappaB activation in HEK293T cells assessed as inhibition of MDP-induced luciferase activity after 14 hrs by reporter gene assay
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 429.54, ALogP 2.5, HBA 5, HBD 0, PSA 70.16, QED 0.75
Compound (SMILES): CC(=NNC(=S)N1CCCCCC1)c1ccccn1
InChIKey: LYIUREYWAKPINL-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 3886 nM (pChEMBL 5.409999847412109)
Descriptors: MW 276.41, ALogP 2.56, HBA 3, HBD 1, PSA 40.52, QED 0.51
Compound (SMILES): COCCNc1nc2c(-c3cccc(C(F)(F)F)c3)nnn2c2ccccc12
InChIKey: IUYWXBJWBMFZFD-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 10275 nM (pChEMBL 4.989999771118164)
Descriptors: MW 387.37, ALogP 4.02, HBA 6, HBD 1, PSA 64.34, QED 0.52
Compound (SMILES): COc1ccc(/C=C/C(=O)OCC(=O)c2ccccc2F)cc1
InChIKey: UAGNBLOSWWMKHI-DHZHZOJOSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 9590 nM (pChEMBL 5.019999980926514)
Descriptors: MW 314.31, ALogP 3.27, HBA 4, HBD 0, PSA 52.6, QED 0.47
Compound (SMILES): O=C(Cn1c(C(F)(F)F)nc2ccccc21)c1ccccc1
InChIKey: KQFDZUJYNWHPPF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 304.27, ALogP 3.94, HBA 3, HBD 0, PSA 34.89, QED 0.69
Compound (SMILES): COc1cc(N)c2ncccc2c1Cl
InChIKey: GPRLNQZKYHNBCL-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 = 45800 nM (pChEMBL 4.340000152587891)
Descriptors: MW 208.65, ALogP 2.48, HBA 3, HBD 1, PSA 48.14, QED 0.73
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccccc2F)cc1CN1CCN(c2ccc(F)cc2)CC1
InChIKey: VEMWRCJAJCQIPW-STBIYBPSSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 464.52, ALogP 4.06, HBA 5, HBD 1, PSA 57.17, QED 0.42
Compound (SMILES): Cc1ccnc2c1n1cccc1c(=O)n2CC(=O)NCCCN1CCN(c2ccccc2)CC1
InChIKey: MKEYZRZWPPQMLT-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the DOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 458.57, ALogP 2.29, HBA 7, HBD 1, PSA 74.88, QED 0.43
Compound (SMILES): COc1cccc(-c2sc3ccccc3c2-c2ccc(OCCN(C)C)cc2)c1
InChIKey: GLBKTSMZCIBQGM-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 403.55, ALogP 6.18, HBA 4, HBD 0, PSA 21.7, QED 0.37
Compound (SMILES): O=C(C1CC1)N1CCc2cc(S(=O)(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)ccc21
InChIKey: CXRWYPDRKHTCGZ-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 456.52, ALogP 2.4, HBA 6, HBD 0, PSA 104.07, QED 0.51
Compound (SMILES): COc1cc(C(=O)NCCC(=O)NCc2ccc3c(c2)OCO3)cc(OC)c1OC
InChIKey: RYAFCXITHUMHAI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 416.43, ALogP 1.88, HBA 7, HBD 2, PSA 104.35, QED 0.64
Compound (SMILES): Cc1sc2nc(SCC(=O)Nc3cccc(S(N)(=O)=O)c3)nc(O)c2c1C
InChIKey: QYQBBDJCBYXELH-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intestinal Alkaline Phosphatase using Human Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2805, AID2817]
Measurement: EC50 = 36700 nM (pChEMBL 4.429999828338623)
Descriptors: MW 424.53, ALogP 2.39, HBA 8, HBD 3, PSA 135.27, QED 0.42
Compound (SMILES): CNC(=O)c1cc2c(=O)n3ccccc3nc2n(C2CCCC2)c1=N
InChIKey: TZLMVQBDEXRXIT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 337.38, ALogP 1.6, HBA 6, HBD 2, PSA 92.25, QED 0.7
Compound (SMILES): CCN(C(=O)c1cc(S(=O)(=O)N2CCCCC2)c[nH]1)c1ccc(OC)cc1
InChIKey: KBIOKBIJDAPLHC-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Q9
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Steroid Receptor Coactivator 3 (SRC3; NCOA3). (Class of assay: confirmatory) 
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 391.49, ALogP 2.86, HBA 4, HBD 1, PSA 82.71, QED 0.82
Compound (SMILES): CN(C)C(CNc1ccc(C(F)(F)F)cn1)c1ccccc1
InChIKey: NVJHCEJHMDWFNV-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  2113.3 nM (pChEMBL 5.675000190734863)
Descriptors: MW 309.34, ALogP 3.82, HBA 3, HBD 1, PSA 28.16, QED 0.91
Compound (SMILES): Cc1ccc(-n2sc3cc(F)ccc3c2=O)c(C)c1
InChIKey: PEEASZPWHCZXFN-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  35790 nM (pChEMBL 4.446000099182129)
Descriptors: MW 273.33, ALogP 3.81, HBA 3, HBD 0, PSA 22, QED 0.66
Compound (SMILES): CCC(C)c1ccc(-n2ncc(Cl)c(Oc3ccc(OC)cc3)c2=O)cc1
InChIKey: XHLWOIFBYQQXRI-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 384.86, ALogP 5.2, HBA 5, HBD 0, PSA 53.35, QED 0.59
Compound (SMILES): CCOC(=O)CC1C(=O)NCCN1S(=O)(=O)c1ccccc1Cl
InChIKey: JBNGSZRZEONQGV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 360.82, ALogP 0.78, HBA 5, HBD 1, PSA 92.78, QED 0.78
Compound (SMILES): O=C(Nc1nc2ccccc2n1Cc1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: QDERWBMVBNYATN-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 396.28, ALogP 5.64, HBA 3, HBD 1, PSA 46.92, QED 0.49
Compound (SMILES): CC1(c2ccccc2)NC(=O)N(CC(=O)NCCC2=CCCCC2)C1=O
InChIKey: MCCUIFZZMXFWIQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 355.44, ALogP 2.46, HBA 3, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): COc1ccc(C(CNC(=O)CCc2ccsc2)N(C)C)cc1
InChIKey: ORJGOUMNJNMVFR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92403 nM (pChEMBL 4.033999919891357)
Descriptors: MW 332.47, ALogP 3.11, HBA 4, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): Cc1cc(O)n2ncnc2n1
InChIKey: ZUIVNYGZFPOXFW-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ENPP2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 150.14, ALogP 0.14, HBA 5, HBD 1, PSA 63.31, QED 0.58
Compound (SMILES): CCS(=O)(=O)O.CCc1nc(N)nc(N)c1-c1ccc(Cl)c(N=[N+]=[N-])c1
InChIKey: BZCOWENGBZUNOI-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  24100 nM (pChEMBL 4.618000030517578)
Descriptors: MW 289.73, ALogP 3.47, HBA 5, HBD 2, PSA 126.58, QED 0.51
Compound (SMILES): CCCc1cc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)sc1C
InChIKey: RLIPDJQJQYCZHX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 438.57, ALogP 3.29, HBA 6, HBD 1, PSA 84.94, QED 0.72
Compound (SMILES): COc1cc(N)c2ncsc2c1
InChIKey: INNLSUHSUZAIRN-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 180.23, ALogP 1.89, HBA 4, HBD 1, PSA 48.14, QED 0.68
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CSc2nc(C)cc(C)n2)c(C#N)c1C
InChIKey: RTZWSZXRZOXHDN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 390.49, ALogP 3.24, HBA 8, HBD 1, PSA 104.97, QED 0.46
Compound (SMILES): Oc1c2c(nn1-c1ccccc1)CCSC2
InChIKey: MASZAOSZWCGATM-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 = 36530 nM (pChEMBL 4.440000057220459)
Descriptors: MW 232.31, ALogP 2.37, HBA 4, HBD 1, PSA 38.05, QED 0.82
Compound (SMILES): Cc1cccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: QJTDQWXWOIYYOT-KRWDZBQOSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Fluorescence-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50  1400 nM (pChEMBL 5.854000091552734)
Descriptors: MW 378.88, ALogP 3.44, HBA 3, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(Br)cc3)C(C(=O)O)=CC[C@H]2c2ccc(Cl)c(Cl)c2)cc1
InChIKey: LNAQJWDVDQVPBT-ZEQRLZLVSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) 
Measurement: IC50  5202 nM (pChEMBL 5.283999919891357)
Descriptors: MW 581.32, ALogP 6.95, HBA 3, HBD 1, PSA 74.68, QED 0.35
Compound (SMILES): COc1ccc(NC(=O)c2ccc(CN3CCc4ccccc43)cc2)cc1
InChIKey: KKPBCFYWBYRBOL-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of NOD-2 mediated NFkappaB activation in HEK293T cells assessed as inhibition of MDP-induced luciferase activity after 14 hrs by reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 358.44, ALogP 4.51, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): S=C(NCc1ccccc1)c1cn(CCOc2ccccc2)c2ccccc12
InChIKey: VPRVJMYDJILUPO-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1052, AID1661, AID2085, AID2679, AID425, AID553, AID566]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.52, ALogP 5.19, HBA 3, HBD 1, PSA 26.19, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1sc2cccc(F)c2c1C
InChIKey: PTAXWGQFEGHLRE-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the GPR35 Receptor using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 464.54, ALogP 3.63, HBA 6, HBD 1, PSA 84.94, QED 0.62
Compound (SMILES): C/C(=N/NC(=O)c1ccccc1)c1ccc(OCC(=O)O)cc1
InChIKey: RIPCSENWYMPSMI-PDGQHHTCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro dose response studies - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2140, AID2686]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.33, ALogP 2.3, HBA 4, HBD 2, PSA 87.99, QED 0.63
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1ccc(OCc2ccccc2)cc1
InChIKey: ATOXNHIHPBTBSX-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 using ZMAL substrate after 4 hrs by homogeneous fluorescence assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 338.39, ALogP 2.18, HBA 4, HBD 2, PSA 67.43, QED 0.51
Compound (SMILES): COC(=O)c1ccc(CCc2cc(O)c(Br)cc2O)cc1
InChIKey: QOUKJAZSKBNNGR-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 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 351.2, ALogP 3.43, HBA 4, HBD 2, PSA 66.76, QED 0.65
Compound (SMILES): Cc1cccc(NC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)c1
InChIKey: ITDJZWUSEKDLRC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 372.42, ALogP 4.16, HBA 3, HBD 1, PSA 66.48, QED 0.68
Compound (SMILES): COCC(C)n1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\c1ccc(OC(F)F)cc1
InChIKey: ATGVBFOSNBQTJV-LVWGJNHUSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 461.49, ALogP 4.59, HBA 7, HBD 1, PSA 74.08, QED 0.56
Compound (SMILES): O=C(Cn1c(=O)c2cccn2c2cc(Br)cnc21)NCCCN1CCN(c2ccc3c(c2)OCO3)CC1
InChIKey: LORASJOAJFSHBR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 567.44, ALogP 2.47, HBA 9, HBD 1, PSA 93.34, QED 0.34
Compound (SMILES): COC1(OC)C=CC(=O)C=C1NC(=O)c1ccccc1OC(C)=O
InChIKey: NYHYQDXXVQAQGX-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 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 331.32, ALogP 1.35, HBA 6, HBD 1, PSA 90.93, QED 0.5
Compound (SMILES): O=C(c1cccc(N2CCNC2=O)c1)N1CCCC(Nc2cccc(F)c2)C1
InChIKey: OHNOFYIPVVFZMX-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Fluorescence-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50 > 88800 nM (pChEMBL 4.052000045776367)
Descriptors: MW 382.44, ALogP 3.07, HBA 3, HBD 2, PSA 64.68, QED 0.85
Compound (SMILES): COc1cc(-n2ccnc2SC)c(Cl)cc1Cl
InChIKey: IVBXVLALTRVHEF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 289.19, ALogP 3.91, HBA 4, HBD 0, PSA 27.05, QED 0.8
Compound (SMILES): CCN(CC)CCn1c2ccccc2c(=O)c2c(O)ccc(O)c21
InChIKey: FGMCSSRWWVDXPV-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 326.4, ALogP 2.91, HBA 5, HBD 2, PSA 65.7, QED 0.56
Compound (SMILES): O=S(=O)(O)c1cc(O)c2ccc(Nc3ccccc3)cc2c1
InChIKey: YGNDWDUEMICDLW-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 315.35, ALogP 3.54, HBA 4, HBD 3, PSA 86.63, QED 0.64
Compound (SMILES): CCCCCOc1ccc(C(=O)CCC(=O)NNC(=O)c2ccncc2)cc1
InChIKey: PZVWZUQONMKRPZ-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Human Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 383.45, ALogP 3.07, HBA 5, HBD 2, PSA 97.39, QED 0.37
Compound (SMILES): Nc1ccc(C(=O)Nc2ccc3c(O)cc(S(=O)(=O)O)cc3c2)cc1
InChIKey: BRIUJVAXLMLKPY-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 8790 nM (pChEMBL 5.059999942779541)
Descriptors: MW 358.38, ALogP 2.63, HBA 5, HBD 4, PSA 129.72, QED 0.42
Compound (SMILES): Oc1cc(CNCc2ccccc2)c(O)cc1CNCc1ccccc1
InChIKey: AZVNFJXPILGXEQ-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  37390 nM (pChEMBL 4.427000045776367)
Descriptors: MW 348.45, ALogP 3.68, HBA 4, HBD 4, PSA 64.52, QED 0.47
Compound (SMILES): O=C(CCC(=O)Nc1ccc(Cl)cc1Cl)N/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: GXFVBSCXISVCHH-QGMBQPNBSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 399.19, ALogP 3.36, HBA 6, HBD 2, PSA 126.84, QED 0.42
Compound (SMILES): CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4ccc(C(C)=O)cc4)CC3)ccc21
InChIKey: CHRVPHUVXLCABI-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of NOD-1 mediated NFkappaB activation in HEK293T cells assessed as inhibition of gamma-tri-DAP-induced luciferase activity after 14 hrs by reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 441.55, ALogP 2.7, HBA 5, HBD 0, PSA 78, QED 0.67
Compound (SMILES): CCOc1[nH]c(/N=C/c2ccco2)c(C#N)c1C#N
InChIKey: ZGBWOHKHVDXOPJ-LZYBPNLTSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 254.25, ALogP 2.5, HBA 5, HBD 1, PSA 98.1, QED 0.85
Compound (SMILES): CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: SSYWGHLHSZZESE-BJMVGYQFSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 8131 nM (pChEMBL 5.090000152587891)
Descriptors: MW 529.62, ALogP 2.41, HBA 8, HBD 1, PSA 125.33, QED 0.31
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CCCN2C(=O)/C(=C/c3ccccc3)SC2=S)cc1
InChIKey: BFKPPYHEXQOHRY-CYVLTUHYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2058, AID2079]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 454.57, ALogP 4.48, HBA 6, HBD 1, PSA 75.71, QED 0.36
Compound (SMILES): Cc1ccc(NC(=S)NC(NC(=O)OCc2ccccc2)C(Cl)(Cl)Cl)cc1
InChIKey: FCWNHTBGFOOASZ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the DOR Receptor using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2498]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 446.79, ALogP 4.9, HBA 3, HBD 3, PSA 62.39, QED 0.35
Compound (SMILES): CNC(=S)N/N=C/c1c(C(=O)OC)cnn1-c1ccc(F)cc1F
InChIKey: CZWSVMYPLKKOOE-CNHKJKLMSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2058, AID2079]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 353.35, ALogP 1.36, HBA 6, HBD 2, PSA 80.54, QED 0.37
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)ccc21
InChIKey: XJQNIUJLPVSAAN-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of NOD-2 mediated NFkappaB activation in HEK293T cells assessed as inhibition of MDP-induced luciferase activity after 14 hrs by reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 430.49, ALogP 2.01, HBA 6, HBD 0, PSA 104.07, QED 0.54