lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(/C=N/n1c(S)nnc1-c1cccnc1)=C\c1ccco1
InChIKey: AUOLMYSBQWFIER-LQLUBKQVSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3G DNA Deaminase Inhibitors via a A3A counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.37, ALogP 3.16, HBA 7, HBD 1, PSA 69.1, QED 0.59
Compound (SMILES): CO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)C1c1cccc(C)n1
InChIKey: FEALPDJHZPQWLT-OBGWFSINSA-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 312.37, ALogP 3.37, HBA 5, HBD 1, PSA 71.78, QED 0.85
Compound (SMILES): O=C(COc1ccccc1-c1ccccc1)N/N=C/c1ccccn1
InChIKey: OYVMVRLRUTXUKG-HYARGMPZSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 331.38, ALogP 3.28, HBA 4, HBD 1, PSA 63.58, QED 0.56
Compound (SMILES): Cc1cccc(/C=N/NC(=O)c2ccc3c(c2)OCCO3)c1O
InChIKey: GDZBUSRFBADTGY-VCHYOVAHSA-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 312.32, ALogP 2.24, HBA 5, HBD 2, PSA 80.15, QED 0.67
Compound (SMILES): COc1cc(/C=N/n2c(-c3ccc4c(c3)NC(=O)CO4)cs/c2=N\c2cccc(C)c2)ccc1O
InChIKey: QVQFCECTAFXHPX-MSLOYFNFSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 486.55, ALogP 4.68, HBA 8, HBD 2, PSA 97.44, QED 0.4
Compound (SMILES): O=[N+]([O-])c1ccccc1/C=C\C=N\N1CCN(c2ccccc2)CC1
InChIKey: BEAQJIZBMQSFLV-UARQRVSZSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 336.39, ALogP 3.42, HBA 5, HBD 0, PSA 61.98, QED 0.48
Compound (SMILES): CCOC(=O)C(C)/C(C)=N/NC(N)=S
InChIKey: IMPQYMOPTCHZIH-UXBLZVDNSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 217.29, ALogP 0.39, HBA 4, HBD 2, PSA 76.71, QED 0.31
Compound (SMILES): O=C(CCCOc1ccc(Cl)cc1Cl)N/N=C/c1ccco1
InChIKey: VLBAWQOWUDHOLR-VCHYOVAHSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  12683 nM (pChEMBL 4.896999835968018)
Descriptors: MW 341.19, ALogP 3.9, HBA 4, HBD 1, PSA 63.83, QED 0.47
Compound (SMILES): COc1cccc(/C=N/Nc2nc(-c3cccnc3)nc3ccccc23)c1
InChIKey: ABWRYOKZXQTYME-YDZHTSKRSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 355.4, ALogP 4.15, HBA 6, HBD 1, PSA 72.29, QED 0.43
Compound (SMILES): O=[N+]([O-])c1cc(/C=N/n2c(S)nnc2-c2ccncc2)ccc1Cl
InChIKey: WNDZOBSCDGFUGG-CAOOACKPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 360.79, ALogP 3.07, HBA 8, HBD 1, PSA 99.1, QED 0.33
Compound (SMILES): O=S(=O)(c1ccc(Cl)c(NC(=S)N/N=C/c2ccc(O)cc2)c1)N1CCOCC1
InChIKey: WCDHRCGVSVNCDS-UDWIEESQSA-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 454.96, ALogP 2.39, HBA 6, HBD 3, PSA 103.26, QED 0.36
Compound (SMILES): Cc1cc(N/N=C/c2cccc(Cl)c2)nc(NCc2ccccc2)n1
InChIKey: XZCQCHRLIZPEIN-LPYMAVHISA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 351.84, ALogP 4.5, HBA 5, HBD 2, PSA 62.2, QED 0.51
Compound (SMILES): O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)c1ccncc1
InChIKey: YNCPHALRGSAFFN-CVKSISIWSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 425.45, ALogP 3.47, HBA 7, HBD 1, PSA 90.63, QED 0.39
Compound (SMILES): COC(=O)c1cccc(Cn2c(Cl)c(/C=N/Nc3ccccc3C)sc2=O)c1
InChIKey: DGKHGJPNZXTUPV-SSDVNMTOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69495 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 415.9, ALogP 4.15, HBA 7, HBD 1, PSA 72.69, QED 0.37
Compound (SMILES): COc1ccccc1NC(=O)COc1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: NMDBIRLBEGSVLE-BUVRLJJBSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 453.52, ALogP 3.33, HBA 6, HBD 2, PSA 106.09, QED 0.38
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2ccco2)s1
InChIKey: FNCRGIMKQQFPFT-KPKJPENVSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 234.28, ALogP 2.41, HBA 4, HBD 1, PSA 54.6, QED 0.65
Compound (SMILES): S=C(N/N=C/c1ccco1)NC1CC2CCC1C2
InChIKey: NJMBYJHZQIWARO-RIYZIHGNSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 263.37, ALogP 2.27, HBA 3, HBD 2, PSA 49.56, QED 0.5
Compound (SMILES): O=C(N/N=C/c1ccc2c(c1)OCO2)c1ccc(COc2cccc3cccnc23)cc1
InChIKey: LXXJOHUPYSQCHB-MZJWZYIUSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 425.44, ALogP 4.31, HBA 6, HBD 1, PSA 82.04, QED 0.37
Compound (SMILES): Cc1ccc(/C=N/Nc2ccc3ccccc3n2)o1
InChIKey: JFHKFWQDHDEOON-MHWRWJLKSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 251.29, ALogP 3.58, HBA 4, HBD 1, PSA 50.42, QED 0.57
Compound (SMILES): CN(C)/C=N/c1nc2nccc(-c3cccs3)n2n1
InChIKey: QUVBYDIHFHODIR-RIYZIHGNSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 272.34, ALogP 2.07, HBA 6, HBD 0, PSA 58.68, QED 0.54
Compound (SMILES): Cn1c(N/N=C/c2c[nH]c3ccccc23)nc2ccccc21
InChIKey: NZQHJAWSFQBHBZ-YBFXNURJSA-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 289.34, ALogP 3.5, HBA 4, HBD 2, PSA 58, QED 0.45
Compound (SMILES): Cc1cc(C)n(-c2nnc(C)n2/N=C/c2cc(Br)ccc2OCc2ccccc2)n1
InChIKey: NAHHPNZAFKIIEJ-ZMOGYAJESA-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 465.36, ALogP 4.61, HBA 7, HBD 0, PSA 70.12, QED 0.39
Compound (SMILES): CCOc1cccc(/C=N/N2C(=O)CSC2=S)c1O
InChIKey: URVKQLUKRMFRKO-AWNIVKPZSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 296.37, ALogP 1.99, HBA 6, HBD 1, PSA 62.13, QED 0.68
Compound (SMILES): CCn1ncc(/C=N\NC(=O)c2cc(-c3ccc(C)cc3C)nc3ccccc23)c1C
InChIKey: RTLDHUZZFYWKQK-WGARJPEWSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 411.51, ALogP 4.81, HBA 5, HBD 1, PSA 72.17, QED 0.38
Compound (SMILES): O=C(N/N=C\c1cn(-c2ccccc2)nc1-c1ccccc1)c1ccc2c(c1)OCO2
InChIKey: QRISVVFLYTWCKJ-QFEZKATASA-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 410.43, ALogP 4.03, HBA 6, HBD 1, PSA 77.74, QED 0.4
Compound (SMILES): Cn1cccc1-c1cc(C(=O)N/N=C/c2cccc(O)c2)[nH]n1
InChIKey: JMXSOGWVDUSAIF-LICLKQGHSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 309.33, ALogP 1.88, HBA 5, HBD 3, PSA 95.3, QED 0.51
Compound (SMILES): COc1cc(/C=N/O)ccc1OCc1ccc(C(=O)O)cc1
InChIKey: VUMURMIANPQZCK-RQZCQDPDSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 301.3, ALogP 2.78, HBA 5, HBD 2, PSA 88.35, QED 0.49
Compound (SMILES): O=[N+]([O-])c1ccccc1/C=N/n1c(S)nnc1COc1ccccc1
InChIKey: OMPGJOQTZBOCKG-LICLKQGHSA-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 355.38, ALogP 2.94, HBA 8, HBD 1, PSA 95.44, QED 0.32
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(=O)N/N=C/c3cc([N+](=O)[O-])ccc3O)ccc12
InChIKey: FMVFIJKXWBXORA-AWQFTUOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 397.34, ALogP 2.24, HBA 8, HBD 2, PSA 144.27, QED 0.28
Compound (SMILES): CCCCc1cc2c(s1)CCCC/C2=N/O
InChIKey: MSEDWSUBKKEISI-OWBHPGMISA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 237.37, ALogP 4, HBA 3, HBD 1, PSA 32.59, QED 0.48
Compound (SMILES): Cc1nn(-c2cccc(Cl)c2)c(Cl)c1/C=N/NC(=O)c1cccnc1
InChIKey: BSRURRIUGUXMBG-UFFVCSGVSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 374.23, ALogP 3.65, HBA 5, HBD 1, PSA 72.17, QED 0.56
Compound (SMILES): O=C(O/N=C/c1ccc2c(c1)OCO2)c1ccccc1Cl
InChIKey: PYCYLQDXUHQSEH-CAOOACKPSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 303.7, ALogP 3.26, HBA 5, HBD 0, PSA 57.12, QED 0.5
Compound (SMILES): Cc1cc(O)nc(N/N=C/C(C)c2ccccc2)n1
InChIKey: HNHYXWAVXGQPKV-OQLLNIDSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 256.31, ALogP 2.69, HBA 5, HBD 2, PSA 70.4, QED 0.65
Compound (SMILES): C=CCc1cccc(/C=N/NC(=O)CNc2ccccc2)c1O
InChIKey: PHICBLRJUHTHAI-UDWIEESQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 309.37, ALogP 2.68, HBA 4, HBD 3, PSA 73.72, QED 0.42
Compound (SMILES): CCOc1ccc(OCc2ccc(C(=O)N/N=C(\C)c3ccccn3)cc2)cc1
InChIKey: ZPAAIBYWMSRZAJ-KOEQRZSOSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 389.46, ALogP 4.21, HBA 5, HBD 1, PSA 72.81, QED 0.46
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccccc2O)cc1Cn1cc(Cl)cn1
InChIKey: SNYIUBGWQKBXMR-ZVBGSRNCSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 384.82, ALogP 3.06, HBA 6, HBD 2, PSA 88.74, QED 0.5
Compound (SMILES): C=CCn1c(-c2ccc(OC)c(OC)c2)cs/c1=N\c1ccccn1
InChIKey: YFCVUMHBJSILIC-VZCXRCSSSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 353.45, ALogP 4.05, HBA 6, HBD 0, PSA 48.64, QED 0.63
Compound (SMILES): Oc1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1O
InChIKey: MMEKHWLCJASBAK-XDHOZWIPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 369.43, ALogP 1.93, HBA 9, HBD 3, PSA 110, QED 0.42
Compound (SMILES): O=C(N/N=C/C(Br)=C\c1ccccc1)c1cccs1
InChIKey: XZRHAUPXEHCGFW-JXTNESPGSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 335.23, ALogP 3.9, HBA 3, HBD 1, PSA 41.46, QED 0.67
Compound (SMILES): Cc1ccc(SCCC(=O)N/N=C/c2cccnc2)cc1
InChIKey: BRNQZHWFBOKILG-LDADJPATSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  29211 nM (pChEMBL 4.533999919891357)
Descriptors: MW 299.4, ALogP 3.02, HBA 4, HBD 1, PSA 54.35, QED 0.51
Compound (SMILES): O=C(/C=C\c1ccccc1)NCC(=O)N/N=C/c1ccc(O)cc1O
InChIKey: WSIQUHMTOGAROP-LAKPCLNZSA-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 = 7988 nM (pChEMBL 5.099999904632568)
Descriptors: MW 339.35, ALogP 1.38, HBA 5, HBD 4, PSA 111.02, QED 0.36
Compound (SMILES): COc1ccccc1/C=C/C=N/N1CCN(Cc2ccccc2)CC1
InChIKey: SXOUUKQWOKMHEP-AIDHTSIMSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 335.45, ALogP 3.51, HBA 4, HBD 0, PSA 28.07, QED 0.76
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(Cc2ccco2)/c1=N/C(=O)c1ccccc1
InChIKey: BJNFTLNVRZKOSQ-RMLRFSFXSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 482.5, ALogP 3.52, HBA 8, HBD 0, PSA 108.17, QED 0.28
Compound (SMILES): Cc1c(/N=C/c2nc3ccccc3[nH]2)c(=O)n(-c2ccccc2)n1C
InChIKey: DGPISMKSVMXLQS-UDWIEESQSA-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 331.38, ALogP 3.11, HBA 5, HBD 1, PSA 67.97, QED 0.59
Compound (SMILES): C=CCn1/c(=N/C(=O)c2cc(-c3cccs3)nc3ccccc23)sc2cc(S(N)(=O)=O)ccc21
InChIKey: QMMOPPTXWQARSA-PNHLSOANSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 506.63, ALogP 4.55, HBA 7, HBD 1, PSA 107.41, QED 0.35
Compound (SMILES): C/C(=N\Cc1ccco1)c1c(C)nn(-c2nc3ccccc3s2)c1O
InChIKey: KVZKQRJHGIFKAM-YBFXNURJSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 352.42, ALogP 4.1, HBA 7, HBD 1, PSA 76.44, QED 0.56
Compound (SMILES): O=C(CC1SC(N/N=C/c2cccs2)=NC1=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: DCHVGLNMLANBGA-UFWORHAWSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 427.34, ALogP 4.01, HBA 6, HBD 2, PSA 82.92, QED 0.56
Compound (SMILES): N#Cc1c(/N=C/c2cc3ccccc3s2)sc2c1CCC2
InChIKey: TWRPZQUXXXIFES-VXLYETTFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 308.43, ALogP 5.07, HBA 4, HBD 0, PSA 36.15, QED 0.61
Compound (SMILES): CN1c2ccsc2/C(=N/Nc2ccc(F)cc2)CS1(=O)=O
InChIKey: MAMWVCXSLGYIGA-LFIBNONCSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.39, ALogP 2.48, HBA 5, HBD 1, PSA 61.77, QED 0.86
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/Nc2nn[nH]n2)c1
InChIKey: QWHAGNDMBYFSSR-RUDMXATFSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 249.19, ALogP 0.26, HBA 8, HBD 3, PSA 142.22, QED 0.4
Compound (SMILES): O=[N+]([O-])c1ccccc1/C=N/n1c(S)nnc1-c1ccccc1
InChIKey: RUSPVQCGHLYGOS-MHWRWJLKSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 325.35, ALogP 3.02, HBA 7, HBD 1, PSA 86.21, QED 0.35
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2ccc(-c3ccc(Br)cc3)o2)cc1
InChIKey: AYLYXZJKCFQSJQ-RGVLZGJSSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 385.22, ALogP 4.85, HBA 4, HBD 2, PSA 74.83, QED 0.49
Compound (SMILES): ClCc1csc(N/N=C/c2cccs2)n1
InChIKey: XTLRDYSHESABLK-VZUCSPMQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 257.77, ALogP 3.39, HBA 5, HBD 1, PSA 37.28, QED 0.52
Compound (SMILES): CN(C)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N/N=C/c2ccc([N+](=O)[O-])c(O)c2)cc1
InChIKey: VRIVBNOKZMBGCX-XVZKFWCKSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 473.49, ALogP 3.29, HBA 7, HBD 3, PSA 137.17, QED 0.2
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1/C=N/n1c(S)nnc1-c1ccncc1
InChIKey: DYPXGFTVAJPWLY-CIAFOILYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3G DNA Deaminase Inhibitors via a A3A counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.46, ALogP 3.31, HBA 8, HBD 1, PSA 73.78, QED 0.44
Compound (SMILES): COc1ccc(Br)cc1/C=N/NC(=O)c1ccc(COc2ccc3c(c2)CCC3)o1
InChIKey: IJWNWERQAQNHCU-DHRITJCHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 469.34, ALogP 4.88, HBA 5, HBD 1, PSA 73.06, QED 0.4
Compound (SMILES): O=C1/C(=N\c2cccc(OC(=O)c3ccccc3[N+](=O)[O-])c2)C(n2nnc3ccccc32)=C(O)c2ccccc21
InChIKey: YXRWEYKFWTUOIK-JVCXMKTPSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 531.48, ALogP 5.41, HBA 10, HBD 1, PSA 149.81, QED 0.14
Compound (SMILES): O=C(N/N=C/c1cc(Br)c(Br)o1)C(O)c1ccccc1
InChIKey: LNOBHEDZTQNYJT-FRKPEAEDSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 402.04, ALogP 2.99, HBA 4, HBD 2, PSA 74.83, QED 0.61
Compound (SMILES): COc1ccc(O)c(/C=c2/sc3nc4cc(C)c(C)cc4n3c2=O)c1
InChIKey: RICQQHOHCJAIGC-RQZCQDPDSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 352.42, ALogP 2.79, HBA 6, HBD 1, PSA 63.83, QED 0.6
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CC2CCCO2)/c1=N\C(C)=O
InChIKey: JBYMTZHPNZIZJG-QOCHGBHMSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 410.43, ALogP 1.45, HBA 8, HBD 0, PSA 104.26, QED 0.48
Compound (SMILES): COc1cc(/C=N\NC(=O)c2sc(N)nc2C)cc(OC)c1OC
InChIKey: JANVEQMYWYPFNU-IDUWFGFVSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 350.4, ALogP 1.82, HBA 8, HBD 2, PSA 108.06, QED 0.61
Compound (SMILES): Cc1cc(-c2nnc(S)n2/N=C/c2sccc2C)[nH]n1
InChIKey: PJCWBMDCWGHWDJ-AWNIVKPZSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3G DNA Deaminase Inhibitors via a A3A counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.4, ALogP 2.52, HBA 7, HBD 2, PSA 71.75, QED 0.58
Compound (SMILES): CC(=O)/C(=N/Nc1cc(C)ccc1O)C(N)=O
InChIKey: GQFPZXWRZFEBOU-UVTDQMKNSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 235.24, ALogP 0.54, HBA 5, HBD 3, PSA 104.78, QED 0.31
Compound (SMILES): Oc1ccc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1
InChIKey: PGZCKYYDSQEZCL-CNHKJKLMSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 281.24, ALogP 3.25, HBA 4, HBD 2, PSA 57.51, QED 0.67
Compound (SMILES): O=C(Cc1cc(O)n[nH]1)N/N=C/C(Cl)=C/c1ccccc1
InChIKey: FBZXVLKGAAWMCE-UIGHHBECSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 304.74, ALogP 2.04, HBA 4, HBD 3, PSA 90.37, QED 0.58
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=S)N/N=C/C(c2ccccc2)c2ccccc2)c1
InChIKey: YKMDUCPNMHYLDC-JJIBRWJFSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 452.61, ALogP 4.04, HBA 4, HBD 2, PSA 73.8, QED 0.32
Compound (SMILES): CC1C/C(=N/Nc2nc3ccccc3[nH]2)CC(C)(C)C1
InChIKey: HRUQJEMPKUEBKE-UNOMPAQXSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 270.38, ALogP 4.18, HBA 3, HBD 2, PSA 53.07, QED 0.8
Compound (SMILES): CCOc1cc(/C=N/NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(NC(C)=O)cc2)ccc1O
InChIKey: JIMXPOXBLGMHST-MTDXEUNCSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 538.63, ALogP 3.13, HBA 7, HBD 3, PSA 137.4, QED 0.24
Compound (SMILES): O=C(Cn1c2ccccc2c(=O)c2ccccc21)N/N=C/c1cc([N+](=O)[O-])ccc1N1CCCCCC1
InChIKey: RYRMQOBLCPDLEU-RDRPBHBLSA-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 497.56, ALogP 4.59, HBA 7, HBD 1, PSA 109.84, QED 0.18
Compound (SMILES): CCN(CC)c1ccc(/N=C/c2c(C)[nH]c3ccccc23)cc1
InChIKey: CQKLVJYDMLDRIW-KGENOOAVSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 305.43, ALogP 5.07, HBA 2, HBD 1, PSA 31.39, QED 0.66
Compound (SMILES): COc1ccccc1/C=N/NC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1
InChIKey: QYDOQCFZUUGXGF-XQNSMLJCSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 423.49, ALogP 3.28, HBA 5, HBD 1, PSA 88.07, QED 0.47
Compound (SMILES): COC(=O)N/N=C/c1cc(Br)ccc1O
InChIKey: QMPIKPQSTFEMHD-VZUCSPMQSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 273.09, ALogP 1.84, HBA 4, HBD 2, PSA 70.92, QED 0.64
Compound (SMILES): O=C1CC2c3ccccc3CCN2C(=O)C1/C=N/OCc1ccc(Cl)cc1Cl
InChIKey: MOVLVBZQGVQSQG-BHGWPJFGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 417.29, ALogP 4.21, HBA 4, HBD 0, PSA 58.97, QED 0.43
Compound (SMILES): CC1(C)CC(=O)C=C(NNC(=O)c2cccnc2)C1
InChIKey: BBXPAYOSKFUHKB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 259.31, ALogP 1.59, HBA 4, HBD 2, PSA 71.09, QED 0.81
Compound (SMILES): CNC(=S)N/N=C/c1ccc(OCC(=O)Nc2c(C)cc(C)cc2C)c(OC)c1
InChIKey: AXKQWFRIRIQUJN-FOKLQQMPSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 414.53, ALogP 3.07, HBA 5, HBD 3, PSA 83.98, QED 0.37
Compound (SMILES): C/C(=N\NC(=O)c1ccc(N/N=C(\C)c2ccc(O)cc2)cc1)c1ccc(O)cc1.O=S(=O)(O)O
InChIKey: UJXBSKVSRRDQPY-VKCXLMSBSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 402.45, ALogP 4.09, HBA 6, HBD 4, PSA 106.31, QED 0.37
Compound (SMILES): C/C(=N/NC(=O)Cc1cc(O)[nH]n1)c1ccc([N+](=O)[O-])cc1
InChIKey: SVNGKQKCQKQFIE-ZSOIEALJSA-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 = 21480 nM (pChEMBL 4.670000076293945)
Descriptors: MW 303.28, ALogP 1.11, HBA 6, HBD 3, PSA 133.51, QED 0.43
Compound (SMILES): C[C@H]1CCC/C=C/C2C[C@H](O)CC2[C@H](O)/C=C/C(=O)O1
InChIKey: KQNZDYYTLMIZCT-GZQRUAOLSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 280.36, ALogP 1.96, HBA 4, HBD 2, PSA 66.76, QED 0.53
Compound (SMILES): C/C(CC(=O)Nc1ccc(N(C)C)cc1)=N\NC(=O)C(=O)NCc1ccccc1
InChIKey: QSXPTTHIIXHMGP-BUVRLJJBSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39506.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 395.46, ALogP 1.89, HBA 5, HBD 3, PSA 102.9, QED 0.38
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/C(Br)=C/c1ccccc1)n2CCO
InChIKey: INGKAJAMJPKWNA-ICTHRGNNSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 433.27, ALogP 1.25, HBA 8, HBD 3, PSA 117.3, QED 0.4
Compound (SMILES): COc1cc(/C=N\Nc2nc3ccccc3[nH]2)cc(OC)c1OC
InChIKey: WXJUGVRDGAAXMB-ZDLGFXPLSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 15727.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.36, ALogP 3.03, HBA 6, HBD 2, PSA 80.76, QED 0.54
Compound (SMILES): O=C(/C=C/C(=O)N1CCc2ccccc2C1)N1CCc2ccccc2C1
InChIKey: CYOKMVNEKBJUHR-MDZDMXLPSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 1144 nM (pChEMBL 5.940000057220459)
Descriptors: MW 346.43, ALogP 2.71, HBA 2, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): CC(=O)O/N=C/c1c(N2CCOCC2)n(C)c2ccccc12
InChIKey: JQVVLSIVCWKNTL-GZTJUZNOSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 301.35, ALogP 1.91, HBA 6, HBD 0, PSA 56.06, QED 0.49
Compound (SMILES): COc1ccc(/C=N/Nc2cc(N(C)C)nc(N(C)C)n2)cc1
InChIKey: KDHMYSSPRFRNGI-GZTJUZNOSA-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 = 1255.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 314.39, ALogP 2.06, HBA 7, HBD 1, PSA 65.88, QED 0.65
Compound (SMILES): O=C(N/N=C/c1ccc[nH]1)c1cccc(Br)c1
InChIKey: PRVOGODONYSDRI-OVCLIPMQSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 292.14, ALogP 2.54, HBA 2, HBD 2, PSA 57.25, QED 0.66
Compound (SMILES): CC(C)NC(=S)N/N=C1\CCCCC1C1CCCCC1
InChIKey: PVBZSEMJXZETBJ-OBGWFSINSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 295.5, ALogP 3.99, HBA 2, HBD 2, PSA 36.42, QED 0.61
Compound (SMILES): O=C(Nc1ccccc1C(=O)N/N=C/c1ccco1)c1ccccc1
InChIKey: PXEHDYYQHMJGNF-DEDYPNTBSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 333.35, ALogP 3.3, HBA 4, HBD 2, PSA 83.7, QED 0.55
Compound (SMILES): C/C(=N\Nc1cccc2cccnc12)c1ccc(C)cc1
InChIKey: GNXUWYKCQKFROW-XSFVSMFZSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 275.36, ALogP 4.38, HBA 3, HBD 1, PSA 37.28, QED 0.57
Compound (SMILES): Cc1ccc(-c2csc(N/N=C/c3ccco3)n2)c(C)c1
InChIKey: WOQJKKKVACEACJ-RQZCQDPDSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 297.38, ALogP 4.47, HBA 5, HBD 1, PSA 50.42, QED 0.57
Compound (SMILES): COc1ccccc1/C=N/NC(=O)c1ccccc1NS(=O)(=O)c1ccc(C)cc1
InChIKey: GFHLDWKQTUPVMO-HZHRSRAPSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 423.49, ALogP 3.57, HBA 5, HBD 2, PSA 96.86, QED 0.45
Compound (SMILES): Cc1ccsc1/C=N\NC(=O)c1ccc2c(c1)OCO2
InChIKey: VHBFOLKTZOKSCA-CHHVJCJISA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 288.33, ALogP 2.55, HBA 5, HBD 1, PSA 59.92, QED 0.7
Compound (SMILES): Cc1occc1C(=O)N/N=C/c1sc(N2CCOCC2)nc1-c1ccccc1
InChIKey: KQHPFSNRGOGJKI-FYJGNVAPSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 396.47, ALogP 3.31, HBA 7, HBD 1, PSA 79.96, QED 0.53
Compound (SMILES): CCOc1ccccc1NC(=S)N/N=C/c1cn(C)c2ccc(S(=O)(=O)N3CCCCC3)cc12
InChIKey: OLICJMBCGOUBNZ-PCLIKHOPSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 499.66, ALogP 4.07, HBA 6, HBD 2, PSA 87.96, QED 0.29
Compound (SMILES): CC(=O)c1cccc(/N=C/C2=C(O)OC3(CCCCC3)OC2=O)c1
InChIKey: UENNKHCDCZPRTN-YBFXNURJSA-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 329.35, ALogP 3.59, HBA 6, HBD 1, PSA 85.19, QED 0.52