lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCO/C(O)=C1\C(C)=NC(SC)=C(C#N)C1c1ccc(OCC)cc1
InChIKey: PZHJDDXCVZCLLY-LVZFUZTISA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 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: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 403.45, ALogP 2.21, HBA 8, HBD 2, PSA 120.31, QED 0.36
Compound (SMILES): Cc1ccc(S(=O)(=O)SCCCSS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: QOICHLMIPNOKLN-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 = 38800 nM (pChEMBL 4.409999847412109)
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: 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 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2500]
Measurement: EC50 = 432 nM (pChEMBL 6.369999885559082)
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: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Viability counterscreen of potential LMP-1 inhibitors in HEK293 cell background Measured in Cell-Based System Using Plate Reader - 2122-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 300.39, ALogP 2.8, HBA 4, HBD 2, PSA 58.54, QED 0.52
Compound (SMILES): COc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(C)=O)CC2)cc1
InChIKey: SBIICRSPNJNEPM-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 = 4300 nM (pChEMBL 5.369999885559082)
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: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Viability counterscreen of potential LMP-1 inhibitors in HEK293 cell background Measured in Cell-Based System Using Plate Reader - 2122-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 276.41, ALogP 2.56, HBA 3, HBD 1, PSA 40.52, QED 0.51
Compound (SMILES): COc1ccc(/C=C/C(=O)OCC(=O)c2ccccc2F)cc1
InChIKey: UAGNBLOSWWMKHI-DHZHZOJOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 40100 nM (pChEMBL 4.400000095367432)
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 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 = 10000 nM (pChEMBL 5)
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 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 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: 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 = 28183.8 nM (pChEMBL 4.550000190734863)
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: 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 = 2560 nM (pChEMBL 5.590000152587891)
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: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for biased ligands (agonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: EC50 > 3304 nM (pChEMBL 5.480999946594238)
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: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2469, AID2475, AID2799, AID2800]
Measurement: IC50 = 8440 nM (pChEMBL 5.070000171661377)
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 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 = 446.68 nM (pChEMBL 6.349999904632568)
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), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of mouse intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2805, AID2817]
Measurement: EC50  12100 nM (pChEMBL 4.916999816894531)
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: 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 6. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 337.38, ALogP 1.6, HBA 6, HBD 2, PSA 92.25, QED 0.7
Compound (SMILES): Cc1ccc(-n2sc3cc(F)ccc3c2=O)c(C)c1
InChIKey: PEEASZPWHCZXFN-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Leuconostoc mesenteroides
UniProt: P11411
Assay: PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951]
Measurement: IC50  25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 273.33, ALogP 3.81, HBA 3, HBD 0, PSA 22, QED 0.66
Compound (SMILES): CCOC(=O)CC1C(=O)NCCN1S(=O)(=O)c1ccccc1Cl
InChIKey: JBNGSZRZEONQGV-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 360.82, ALogP 0.78, HBA 5, HBD 1, PSA 92.78, QED 0.78
Compound (SMILES): CC1(c2ccccc2)NC(=O)N(CC(=O)NCCC2=CCCCC2)C1=O
InChIKey: MCCUIFZZMXFWIQ-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 = 19952.62 nM (pChEMBL 4.699999809265137)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRM1 homodimerization. (Class of assay: confirmatory) 
Measurement: EC50 = 1420 nM (pChEMBL 5.849999904632568)
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: Glycerophosphocholine cholinephosphodiesterase ENPP6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6UWR7
Assay: Inhibition of ENPP6 (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): CCCc1cc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)sc1C
InChIKey: RLIPDJQJQYCZHX-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR analysis of selective Agonists of GPR55 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 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 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 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 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 = 10000 nM (pChEMBL 5)
Descriptors: MW 390.49, ALogP 3.24, HBA 8, HBD 1, PSA 104.97, QED 0.46
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: 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 resonance energy transfer assay. (Class of assay: confirmatory) 
Measurement: IC50  6250 nM (pChEMBL 5.203999996185303)
Descriptors: MW 581.32, ALogP 6.95, HBA 3, HBD 1, PSA 74.68, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1sc2cccc(F)c2c1C
InChIKey: PTAXWGQFEGHLRE-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 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit HePTP - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1784, AID2085, AID521]
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): COCC(C)n1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\c1ccc(OC(F)F)cc1
InChIKey: ATGVBFOSNBQTJV-LVWGJNHUSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
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: 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 567.44, ALogP 2.47, HBA 9, HBD 1, PSA 93.34, QED 0.34
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 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 = 33100 nM (pChEMBL 4.480000019073486)
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: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay. (Class of assay: confirmatory) 
Measurement: IC50  15900 nM (pChEMBL 4.798999786376953)
Descriptors: MW 315.35, ALogP 3.54, HBA 4, HBD 3, PSA 86.63, QED 0.64
Compound (SMILES): Oc1cc(CNCc2ccccc2)c(O)cc1CNCc1ccccc1
InChIKey: AZVNFJXPILGXEQ-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 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: 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 = 28183.8 nM (pChEMBL 4.550000190734863)
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 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 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: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this ELISA dose response confirmation assay.), 733 (Primary dose response assay preceding this ELISA dose response confirmation assay.)]
Measurement: IC50 = 18202.29 nM (pChEMBL 4.739999771118164)
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_Set3. (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): Cc1ccc(NC(=S)NC(NC(=O)OCc2ccccc2)C(Cl)(Cl)Cl)cc1
InChIKey: FCWNHTBGFOOASZ-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 > 100000 nM (pChEMBL 4)
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 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the GPR35 Receptor using an Image-Based Assay - Set 5. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2058, AID2079]
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
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: 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 > 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=CCO/C(O)=C1\C(C)=NC(SC)=C(C#N)C1c1ccc(OCC)cc1
InChIKey: PZHJDDXCVZCLLY-LVZFUZTISA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
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: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 403.45, ALogP 2.21, HBA 8, HBD 2, PSA 120.31, QED 0.36
Compound (SMILES): COc1ccccc1NC(=S)NN=C(C)c1ccccn1
InChIKey: PHYCOZLZEUMCBU-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: TES1 - eGFP vs TES2 -dsRED Pathway Differentiation Measured in Cell-Based System Using Imaging - 2122-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 300.39, ALogP 2.8, HBA 4, HBD 2, PSA 58.54, QED 0.52
Compound (SMILES): CC(=NNC(=S)N1CCCCCC1)c1ccccn1
InChIKey: LYIUREYWAKPINL-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 = 3487 nM (pChEMBL 5.460000038146973)
Descriptors: MW 276.41, ALogP 2.56, HBA 3, HBD 1, PSA 40.52, QED 0.51
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccccc2F)cc1CN1CCN(c2ccc(F)cc2)CC1
InChIKey: VEMWRCJAJCQIPW-STBIYBPSSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCG2 screen, ABCB1 counter-screen. (Class of assay: confirmatory) 
Measurement: EC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 464.52, ALogP 4.06, HBA 5, HBD 1, PSA 57.17, QED 0.42
Compound (SMILES): O=C(C1CC1)N1CCc2cc(S(=O)(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)ccc21
InChIKey: CXRWYPDRKHTCGZ-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 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 456.52, ALogP 2.4, HBA 6, HBD 0, PSA 104.07, QED 0.51
Compound (SMILES): CNC(=O)c1cc2c(=O)n3ccccc3nc2n(C2CCCC2)c1=N
InChIKey: TZLMVQBDEXRXIT-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the GPR35 Receptor using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 337.38, ALogP 1.6, HBA 6, HBD 2, PSA 92.25, QED 0.7
Compound (SMILES): Cc1ccc(-n2sc3cc(F)ccc3c2=O)c(C)c1
InChIKey: PEEASZPWHCZXFN-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 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 273.33, ALogP 3.81, HBA 3, HBD 0, PSA 22, QED 0.66
Compound (SMILES): CC1(c2ccccc2)NC(=O)N(CC(=O)NCCC2=CCCCC2)C1=O
InChIKey: MCCUIFZZMXFWIQ-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.44, ALogP 2.46, HBA 3, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): CCCc1cc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)sc1C
InChIKey: RLIPDJQJQYCZHX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 438.57, ALogP 3.29, HBA 6, HBD 1, PSA 84.94, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1sc2cccc(F)c2c1C
InChIKey: PTAXWGQFEGHLRE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 3. (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 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2140, AID449726, AID488869]
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): COCC(C)n1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\c1ccc(OC(F)F)cc1
InChIKey: ATGVBFOSNBQTJV-LVWGJNHUSA-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 461.49, ALogP 4.59, HBA 7, HBD 1, PSA 74.08, QED 0.56
Compound (SMILES): O=S(=O)(O)c1cc(O)c2ccc(Nc3ccccc3)cc2c1
InChIKey: YGNDWDUEMICDLW-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  40300 nM (pChEMBL 4.394999980926514)
Descriptors: MW 315.35, ALogP 3.54, HBA 4, HBD 3, PSA 86.63, QED 0.64
Compound (SMILES): O=C(CCC(=O)Nc1ccc(Cl)cc1Cl)N/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: GXFVBSCXISVCHH-QGMBQPNBSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 18913 nM (pChEMBL 4.71999979019165)
Descriptors: MW 399.19, ALogP 3.36, HBA 6, HBD 2, PSA 126.84, QED 0.42
Compound (SMILES): CCOc1[nH]c(/N=C/c2ccco2)c(C#N)c1C#N
InChIKey: ZGBWOHKHVDXOPJ-LZYBPNLTSA-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 254.25, ALogP 2.5, HBA 5, HBD 1, PSA 98.1, QED 0.85
Compound (SMILES): Cc1ccc(NC(=S)NC(NC(=O)OCc2ccccc2)C(Cl)(Cl)Cl)cc1
InChIKey: FCWNHTBGFOOASZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the MOR Receptor using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2492, AID488822]
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: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR Analysis for the identification of Selective Antagonists of ERK1/2 Activity in GPR35-Overexpressing U2OS Cells - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2058, AID2079]
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 353.35, ALogP 1.36, HBA 6, HBD 2, PSA 80.54, QED 0.37
Compound (SMILES): C=CCO/C(O)=C1\C(C)=NC(SC)=C(C#N)C1c1ccc(OCC)cc1
InChIKey: PZHJDDXCVZCLLY-LVZFUZTISA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 370.47, ALogP 4.71, HBA 6, HBD 1, PSA 74.84, QED 0.56
Compound (SMILES): CC(=NNC(=S)N1CCCCCC1)c1ccccn1
InChIKey: LYIUREYWAKPINL-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: TES1 - eGFP vs TES2 -dsRED Pathway Differentiation Measured in Cell-Based System Using Imaging - 2122-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 4980 nM (pChEMBL 5.300000190734863)
Descriptors: MW 276.41, ALogP 2.56, HBA 3, HBD 1, PSA 40.52, QED 0.51
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccccc2F)cc1CN1CCN(c2ccc(F)cc2)CC1
InChIKey: VEMWRCJAJCQIPW-STBIYBPSSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCB1 screen, ABCG2 counter-screen. (Class of assay: confirmatory) 
Measurement: EC50 = 3078 nM (pChEMBL 5.510000228881836)
Descriptors: MW 464.52, ALogP 4.06, HBA 5, HBD 1, PSA 57.17, QED 0.42
Compound (SMILES): CNC(=O)c1cc2c(=O)n3ccccc3nc2n(C2CCCC2)c1=N
InChIKey: TZLMVQBDEXRXIT-UHFFFAOYSA-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 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 = 5920 nM (pChEMBL 5.230000019073486)
Descriptors: MW 337.38, ALogP 1.6, HBA 6, HBD 2, PSA 92.25, QED 0.7
Compound (SMILES): Cc1ccc(-n2sc3cc(F)ccc3c2=O)c(C)c1
InChIKey: PEEASZPWHCZXFN-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 = 9170 nM (pChEMBL 5.039999961853027)
Descriptors: MW 273.33, ALogP 3.81, HBA 3, HBD 0, PSA 22, QED 0.66
Compound (SMILES): CCCc1cc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)sc1C
InChIKey: RLIPDJQJQYCZHX-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the GPR35 Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 438.57, ALogP 3.29, HBA 6, HBD 1, PSA 84.94, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1sc2cccc(F)c2c1C
InChIKey: PTAXWGQFEGHLRE-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 464.54, ALogP 3.63, HBA 6, HBD 1, PSA 84.94, QED 0.62
Compound (SMILES): COCC(C)n1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\c1ccc(OC(F)F)cc1
InChIKey: ATGVBFOSNBQTJV-LVWGJNHUSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 461.49, ALogP 4.59, HBA 7, HBD 1, PSA 74.08, 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 resonance energy transfer assay. (Class of assay: confirmatory) 
Measurement: IC50  2160 nM (pChEMBL 5.665999889373779)
Descriptors: MW 315.35, ALogP 3.54, HBA 4, HBD 3, PSA 86.63, QED 0.64
Compound (SMILES): O=C(CCC(=O)Nc1ccc(Cl)cc1Cl)N/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: GXFVBSCXISVCHH-QGMBQPNBSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 399.19, ALogP 3.36, HBA 6, HBD 2, PSA 126.84, QED 0.42
Compound (SMILES): CCOc1[nH]c(/N=C/c2ccco2)c(C#N)c1C#N
InChIKey: ZGBWOHKHVDXOPJ-LZYBPNLTSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 254.25, ALogP 2.5, HBA 5, HBD 1, PSA 98.1, QED 0.85
Compound (SMILES): Cc1ccc(NC(=S)NC(NC(=O)OCc2ccccc2)C(Cl)(Cl)Cl)cc1
InChIKey: FCWNHTBGFOOASZ-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 > 100000 nM (pChEMBL 4)
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 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists of GPR35. High content imaging assay of the inhibition of receptor-mediated beta-arrestin GFP translocation to cytosolic compartments Secondary Screen (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2079, AID2397, AID2480, AID463201, AID463202, AID463217, AID463227, AID463228, AID488987]
Measurement: IC50 = 1107.14 nM (pChEMBL 5.960000038146973)
Descriptors: MW 353.35, ALogP 1.36, HBA 6, HBD 2, PSA 80.54, QED 0.37
Compound (SMILES): C=CCO/C(O)=C1\C(C)=NC(SC)=C(C#N)C1c1ccc(OCC)cc1
InChIKey: PZHJDDXCVZCLLY-LVZFUZTISA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 370.47, ALogP 4.71, HBA 6, HBD 1, PSA 74.84, QED 0.56
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 antagonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 337.38, ALogP 1.6, HBA 6, HBD 2, PSA 92.25, QED 0.7
Compound (SMILES): Cc1ccc(-n2sc3cc(F)ccc3c2=O)c(C)c1
InChIKey: PEEASZPWHCZXFN-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 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 273.33, ALogP 3.81, HBA 3, HBD 0, PSA 22, QED 0.66
Compound (SMILES): CCCc1cc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)sc1C
InChIKey: RLIPDJQJQYCZHX-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 438.57, ALogP 3.29, HBA 6, HBD 1, PSA 84.94, QED 0.72
Compound (SMILES): COCC(C)n1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\c1ccc(OC(F)F)cc1
InChIKey: ATGVBFOSNBQTJV-LVWGJNHUSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 461.49, ALogP 4.59, HBA 7, HBD 1, PSA 74.08, QED 0.56
Compound (SMILES): O=C(CCC(=O)Nc1ccc(Cl)cc1Cl)N/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: GXFVBSCXISVCHH-QGMBQPNBSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 399.19, ALogP 3.36, HBA 6, HBD 2, PSA 126.84, QED 0.42
Compound (SMILES): CCOc1[nH]c(/N=C/c2ccco2)c(C#N)c1C#N
InChIKey: ZGBWOHKHVDXOPJ-LZYBPNLTSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 254.25, ALogP 2.5, HBA 5, HBD 1, PSA 98.1, QED 0.85
Compound (SMILES): Cc1ccc(NC(=S)NC(NC(=O)OCc2ccccc2)C(Cl)(Cl)Cl)cc1
InChIKey: FCWNHTBGFOOASZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the MOR Receptor using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2478, AID488842]
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): C=CCO/C(O)=C1\C(C)=NC(SC)=C(C#N)C1c1ccc(OCC)cc1
InChIKey: PZHJDDXCVZCLLY-LVZFUZTISA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 370.47, ALogP 4.71, HBA 6, HBD 1, PSA 74.84, QED 0.56
Compound (SMILES): COCC(C)n1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\c1ccc(OC(F)F)cc1
InChIKey: ATGVBFOSNBQTJV-LVWGJNHUSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 461.49, ALogP 4.59, HBA 7, HBD 1, PSA 74.08, QED 0.56
Compound (SMILES): O=C(CCC(=O)Nc1ccc(Cl)cc1Cl)N/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: GXFVBSCXISVCHH-QGMBQPNBSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 399.19, ALogP 3.36, HBA 6, HBD 2, PSA 126.84, QED 0.42
Compound (SMILES): CCOc1[nH]c(/N=C/c2ccco2)c(C#N)c1C#N
InChIKey: ZGBWOHKHVDXOPJ-LZYBPNLTSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 18454.44 nM (pChEMBL 4.730000019073486)
Descriptors: MW 254.25, ALogP 2.5, HBA 5, HBD 1, PSA 98.1, QED 0.85
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 small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID434981, AID463105, AID488822, AID488842, AID488935]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.79, ALogP 4.9, HBA 3, HBD 3, PSA 62.39, QED 0.35
Compound (SMILES): C=CCO/C(O)=C1\C(C)=NC(SC)=C(C#N)C1c1ccc(OCC)cc1
InChIKey: PZHJDDXCVZCLLY-LVZFUZTISA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 370.47, ALogP 4.71, HBA 6, HBD 1, PSA 74.84, QED 0.56
Compound (SMILES): COCC(C)n1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\c1ccc(OC(F)F)cc1
InChIKey: ATGVBFOSNBQTJV-LVWGJNHUSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 461.49, ALogP 4.59, HBA 7, HBD 1, PSA 74.08, QED 0.56
Compound (SMILES): O=C(CCC(=O)Nc1ccc(Cl)cc1Cl)N/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: GXFVBSCXISVCHH-QGMBQPNBSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 399.19, ALogP 3.36, HBA 6, HBD 2, PSA 126.84, QED 0.42