lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)N1CCN(S(=O)(=O)c2cc(C)ccc2OC)CC1
InChIKey: IUWDDWOMOJRQQE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 454.57, ALogP 2.02, HBA 6, HBD 0, PSA 93.22, QED 0.66
Compound (SMILES): NC(=O)c1c(N=C(S)Nc2ccc(F)cc2)sc2c1CCCC2
InChIKey: UAOJEWOWOMYYHH-UHFFFAOYSA-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 349.46, ALogP 3.89, HBA 3, HBD 3, PSA 67.48, QED 0.45
Compound (SMILES): O=C(c1ccco1)N1CCN(c2ncnc3c2nnn3Cc2ccccc2Cl)CC1
InChIKey: CPAFRXCNUVTKJZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-based HTS for Selective Agonists of GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1965, AID2338, AID2339, AID2340, AID2341, AID2347, AID2843, AID2844, AID434922, AID434924, AID434925, AID434928, AID434929, AID463192, AID485279]
Measurement: EC50 = 13710.08 nM (pChEMBL 4.860000133514404)
Descriptors: MW 423.86, ALogP 2.48, HBA 8, HBD 0, PSA 93.18, QED 0.5
Compound (SMILES): O=C(CCCOc1ccccc1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: MCHSFIHLLXEIOH-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 342.41, ALogP 3.33, HBA 3, HBD 0, PSA 32.78, QED 0.76
Compound (SMILES): COc1cc2c(cc1OC)C(COc1ccc3c(C)cc(=O)oc3c1)N(C(=O)c1ccco1)CC2
InChIKey: QGIHJHHGWXNXQZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 475.5, ALogP 4.53, HBA 7, HBD 0, PSA 91.35, QED 0.38
Compound (SMILES): Cc1nc2ccc(Nc3nc4cc(S(=O)(=O)N5CCOCC5)ccc4o3)cc2s1
InChIKey: JZWAGBPUWIHJST-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 430.51, ALogP 3.51, HBA 8, HBD 1, PSA 97.56, QED 0.53
Compound (SMILES): COc1ccc(-c2[nH]nc3c2C(c2ccccc2OC(=O)N2CCOCC2)C(C#N)=C(N)O3)cc1
InChIKey: NMVZYONJWLAWQM-UHFFFAOYSA-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. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 473.49, ALogP 3.13, HBA 8, HBD 2, PSA 135.72, QED 0.59
Compound (SMILES): COc1ccc(-c2ccc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)nn2)cc1OC
InChIKey: PJWWNLGVUDWUGA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 440.53, ALogP 3.69, HBA 7, HBD 1, PSA 93.65, QED 0.6
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)C(=O)NCCc1csc2nc(-c3ccccc3F)nn12
InChIKey: LXYXIGUVIHSWGW-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 457.92, ALogP 3.86, HBA 6, HBD 2, PSA 88.39, QED 0.45
Compound (SMILES): CCC(=O)Nc1ccc(OCc2nc3ccccc3s2)cc1
InChIKey: XBPKXMIAFDUGNP-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 312.39, ALogP 4.22, HBA 4, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): CCOc1ccc(CNC(=O)c2ccc(Sc3ccc(Cl)cc3)c(NC(C)=O)c2)cc1OC
InChIKey: RKNCBXGKRULGHV-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 485.01, ALogP 5.79, HBA 5, HBD 2, PSA 76.66, QED 0.4
Compound (SMILES): Cc1cc(C)cc(OCCCn2c(CCNC(=O)C3CCCCC3)nc3ccccc32)c1
InChIKey: CGEAMNGKIYTCQN-UHFFFAOYSA-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 433.6, ALogP 5.36, HBA 4, HBD 1, PSA 56.15, QED 0.46
Compound (SMILES): Fc1ccc(-n2c(-c3ccco3)nc3nc4ccccc4nc32)cc1
InChIKey: USLBFDZEUDWTHL-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 330.32, ALogP 4.37, HBA 5, HBD 0, PSA 56.74, QED 0.48
Compound (SMILES): CCCCn1c(=O)[nH]c(=O)c2c1nc(Cn1ncc(Cl)c(Cl)c1=O)n2CCC
InChIKey: UOCKBSLTEWMSDN-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 427.29, ALogP 2.01, HBA 8, HBD 1, PSA 107.57, QED 0.62
Compound (SMILES): C=CCn1c(S)nnc1-c1cccc(Cl)c1
InChIKey: WPVJPFLNVCGFQS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 251.74, ALogP 3.07, HBA 4, HBD 1, PSA 30.71, QED 0.67
Compound (SMILES): COc1ccc2c(c1OC)C(Cc1ccccc1)N1CCc3cc4c(cc3C1C2)OCO4
InChIKey: SKWMDAJIQZJZKL-UHFFFAOYSA-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 429.52, ALogP 4.87, HBA 5, HBD 0, PSA 40.16, QED 0.59
Compound (SMILES): COc1ccc(N2CCN(C(c3cccc(OC)c3OC)c3nnnn3C3CCCC3)CC2)cc1.Cl
InChIKey: AMGUPFVNSUOYTH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 478.6, ALogP 3.73, HBA 9, HBD 0, PSA 77.77, QED 0.48
Compound (SMILES): C=CCNC(S)=Nc1c(C(=O)OC)[nH]c2cc(OC)ccc12
InChIKey: BGPBOODVWZBLTN-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 Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 14017.5 nM (pChEMBL 4.849999904632568)
Descriptors: MW 319.39, ALogP 2.66, HBA 4, HBD 3, PSA 75.71, QED 0.26
Compound (SMILES): Cc1ccc(NC(=O)CSCC(=O)Nc2ncc3c(n2)CC(c2ccco2)CC3=O)cc1
InChIKey: JYVHGSHTNANRAR-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 450.52, ALogP 3.6, HBA 7, HBD 2, PSA 114.19, QED 0.57
Compound (SMILES): CC(=O)c1c(C)nc2ccccc2c1N
InChIKey: YFGFFNPPTDOYLI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE pre-incubated for 5 mins before butyrylthiocholineiodide substrate addition by Ellman's method
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 200.24, ALogP 2.33, HBA 3, HBD 1, PSA 55.98, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)CSc2nc3ccccc3c(=O)n2N)o1
InChIKey: MZNGKCLYHKUGJF-UHFFFAOYSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 315.35, ALogP 1.99, HBA 7, HBD 1, PSA 91.12, QED 0.34
Compound (SMILES): Nc1ccc2oc(CCc3ccccc3)nc2c1
InChIKey: JYDYEDVFQNITAL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 238.29, ALogP 3.2, HBA 3, HBD 1, PSA 52.05, QED 0.71
Compound (SMILES): Cc1cccc(C)c1Nc1nnc(SC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)s1
InChIKey: ICWSXFFSLOKMRX-VKAVYKQESA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 434.55, ALogP 5.36, HBA 8, HBD 3, PSA 110.51, QED 0.21
Compound (SMILES): Sc1nnc(CCc2ccccc2)n1Cc1ccccc1
InChIKey: LFXOIUDSACXIBV-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 295.41, ALogP 3.4, HBA 4, HBD 1, PSA 30.71, QED 0.73
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccsc4Br)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: BEQMQBKVIJYBRZ-QJEJCQPMSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 676.63, ALogP 5.64, HBA 7, HBD 0, PSA 81.08, QED 0.23
Compound (SMILES): O=C(Nc1ccc2c(c1)nc1n2CCCCC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
InChIKey: ONGAQSBDGHWTHY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 489, ALogP 3.69, HBA 6, HBD 1, PSA 93.53, QED 0.6
Compound (SMILES): Cc1cc(C)n2c(S)nnc2n1
InChIKey: YINCJELKAOSUAF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 180.24, ALogP 1.03, HBA 5, HBD 1, PSA 43.08, QED 0.62
Compound (SMILES): CCCC[C@@H]1C[C@H]1C(NC(=O)c1ccco1)c1ccccc1C(F)(F)F
InChIKey: FZALWCVKBMQFFE-BUEHYOHHSA-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 365.4, ALogP 5.6, HBA 2, HBD 1, PSA 42.24, QED 0.69
Compound (SMILES): N#Cc1c(N)sc2c1CCN(C(=O)OCc1ccccc1)C2
InChIKey: AOMCRLDHQBEALM-UHFFFAOYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 313.38, ALogP 2.9, HBA 5, HBD 1, PSA 79.35, QED 0.92
Compound (SMILES): CCn1nc(NC(=O)c2ccccc2)c2cc3cccc(C)c3nc21
InChIKey: JBLKSHKGHWOULZ-UHFFFAOYSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 330.39, ALogP 4.17, HBA 4, HBD 1, PSA 59.81, QED 0.61
Compound (SMILES): COc1cccc(=O)c2c(C)n(C)c(C)c12
InChIKey: NNDJOLZOKXFLEA-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 217.27, ALogP 2.16, HBA 3, HBD 0, PSA 31.23, QED 0.73
Compound (SMILES): O=C(C#Cc1ccccc1)c1ccco1
InChIKey: IHWHDROIZZMWLA-UHFFFAOYSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 196.21, ALogP 2.51, HBA 2, HBD 0, PSA 30.21, QED 0.52
Compound (SMILES): Cc1nc(-c2ccccc2)sc1-c1nnc(C2CC2)o1
InChIKey: SPZGBIXJJIOYRH-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 283.36, ALogP 4.05, HBA 5, HBD 0, PSA 51.81, QED 0.73
Compound (SMILES): CCOC(=O)c1sc2nc(-c3ccccc3)ccc2c1N
InChIKey: RHLVCLJIDVQESM-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 298.37, ALogP 3.72, HBA 5, HBD 1, PSA 65.21, QED 0.75
Compound (SMILES): CSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccccc1
InChIKey: OXQJVTWLINUNRV-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 321.38, ALogP 3.49, HBA 6, HBD 0, PSA 73.31, QED 0.68
Compound (SMILES): Cc1c(C(C)(C(=O)O)c2c(C)n(C)c3ccccc23)c2ccccc2n1C
InChIKey: CANPWEDIBSJJLW-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 360.46, ALogP 4.68, HBA 3, HBD 1, PSA 47.16, QED 0.58
Compound (SMILES): O=C(NCc1ccco1)c1cc2ccc(O)cc2oc1=O
InChIKey: VSRQWJVOVDOTOW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 285.25, ALogP 2.02, HBA 5, HBD 2, PSA 92.68, QED 0.72
Compound (SMILES): O=C(Nc1ccc(SC(F)F)cc1)C1=COCCO1
InChIKey: ZVUPEAMASRVQKB-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 287.29, ALogP 2.83, HBA 4, HBD 1, PSA 47.56, QED 0.87
Compound (SMILES): Cn1nccc1C(=O)NC1CCCc2c1cnn2-c1ccccc1F
InChIKey: ZFXSRSREUVYGOD-UHFFFAOYSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 339.37, ALogP 2.55, HBA 5, HBD 1, PSA 64.74, QED 0.8
Compound (SMILES): CCCCC(CC(O)COCCC)c1nnc(S)n1-c1ccccc1
InChIKey: UNPFKWMFOOPVNB-UHFFFAOYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 363.53, ALogP 4.01, HBA 6, HBD 2, PSA 60.17, QED 0.47
Compound (SMILES): Cc1cc(N2CCOCC2)nc2ccc(NC(=O)CCC(=O)N3CCCC(C)C3)cc12
InChIKey: BLWXIYXZDNJMQN-UHFFFAOYSA-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 424.55, ALogP 3.36, HBA 5, HBD 1, PSA 74.77, QED 0.8
Compound (SMILES): N=C1O[C@@H](c2c[nH]c3ccc(OCc4ccccc4)cc23)C(O)=C1O
InChIKey: HYTXQSQZJYMUOT-SFHVURJKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 336.35, ALogP 4.12, HBA 5, HBD 4, PSA 98.56, QED 0.58
Compound (SMILES): COc1cccc(C(=O)Nc2ccc3nc(SCCOc4ccccc4)sc3c2)c1
InChIKey: LZIYGEMNXWOHCH-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 436.56, ALogP 5.73, HBA 6, HBD 1, PSA 60.45, QED 0.28
Compound (SMILES): Cc1ccn2c(NCc3ccccc3)c(-c3cccs3)nc2c1
InChIKey: XDEIGCAPSMCKDA-UHFFFAOYSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 319.43, ALogP 4.98, HBA 4, HBD 1, PSA 29.33, QED 0.57
Compound (SMILES): Cc1ccc(Cl)c(N/C=C/C(=O)c2ccccc2)c1
InChIKey: GQYZSZCQGISSBJ-MDZDMXLPSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 68810 nM (pChEMBL 4.159999847412109)
Descriptors: MW 271.75, ALogP 4.46, HBA 2, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)NC(=O)N1CCCCC1
InChIKey: TYLQQBXNPSESBK-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 331.2, ALogP 3.09, HBA 3, HBD 1, PSA 58.64, QED 0.93
Compound (SMILES): COc1ccc(N2C(=O)NC(=O)/C(=C/c3cccc(OC(=O)c4cccs4)c3)C2=O)cc1Cl
InChIKey: WWKKYASSFFYYAI-WJDWOHSUSA-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 482.9, ALogP 4.3, HBA 7, HBD 1, PSA 102.01, QED 0.25
Compound (SMILES): O=C(Nc1cccc(F)c1)c1cc(S(=O)(=O)NCCC2=CCCCC2)ccc1F
InChIKey: WZMSWWOGFOYOIV-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 420.48, ALogP 4.39, HBA 3, HBD 2, PSA 75.27, QED 0.65
Compound (SMILES): CCCc1nc(NCc2ccncc2)c2nnn(Cc3ccccc3F)c2n1
InChIKey: IKYOARDCZOPQGN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 377.43, ALogP 3.37, HBA 7, HBD 1, PSA 81.41, QED 0.53
Compound (SMILES): Cc1c(CN2CCCCC2)c(O)n(CCO)c(=O)c1C#N
InChIKey: SINPRXWBWXVYNC-UHFFFAOYSA-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 291.35, ALogP 0.71, HBA 6, HBD 2, PSA 89.49, QED 0.85
Compound (SMILES): CCOc1ccc2nc(O)c(C(c3nnnn3Cc3ccco3)N3CCCC(C)C3)cc2c1
InChIKey: LZHNMKDOHFOONY-UHFFFAOYSA-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 448.53, ALogP 3.79, HBA 9, HBD 1, PSA 102.33, QED 0.46
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN(C(=O)c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1
InChIKey: ZDZNWRUBYPXKLS-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 477.9, ALogP 4.97, HBA 5, HBD 0, PSA 100.83, QED 0.2
Compound (SMILES): Cc1c(Cc2ccccc2)c(NCCN(C)C)n2c(nc3ccccc32)c1C#N
InChIKey: DBRKXUIFNNVLRE-UHFFFAOYSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 383.5, ALogP 4.23, HBA 5, HBD 1, PSA 56.36, QED 0.54
Compound (SMILES): COc1ccc(Cn2c(-c3ccc(OC)cc3)nc3ccccc32)cc1
InChIKey: YDUZZETWBAQFAY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cell membranes incubated for 1.5 hrs
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 344.41, ALogP 4.77, HBA 4, HBD 0, PSA 36.28, QED 0.52
Compound (SMILES): O=C(Nc1ccc2c(c1)oc1ccccc12)C1CC1
InChIKey: AQTDSLHBRAAYDO-UHFFFAOYSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 251.28, ALogP 3.93, HBA 2, HBD 1, PSA 42.24, QED 0.75
Compound (SMILES): COc1ccccc1-c1nc(-c2ccc(C)nc2OC)no1
InChIKey: COTBDPHBVPAEOX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.31, ALogP 3.12, HBA 6, HBD 0, PSA 70.27, QED 0.74
Compound (SMILES): CC(C)CCn1c(Sc2nc3ccccc3o2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: FNGLLPPNVFOTGL-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 5077 nM (pChEMBL 5.289999961853027)
Descriptors: MW 385.45, ALogP 2.76, HBA 8, HBD 1, PSA 98.71, QED 0.57
Compound (SMILES): Cc1ccc(CNC(=O)c2cn(C3CCCCC3)c(=O)c3c2c2ccccc2n3C)o1
InChIKey: AYGOPVWFLVEGFG-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 417.51, ALogP 4.83, HBA 5, HBD 1, PSA 69.17, QED 0.52
Compound (SMILES): Cc1ccc(-c2cc3nc(-c4ccc(Br)cc4)cc(N)n3n2)cc1
InChIKey: LHNPEHXHXPQMFY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 379.26, ALogP 4.72, HBA 4, HBD 1, PSA 56.21, QED 0.55
Compound (SMILES): CCCCN(C)C(=O)CCC(=O)Nc1ccc2nc(N3CCOCC3)cc(C)c2c1
InChIKey: HAIXTERLJBWOOJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 412.53, ALogP 3.36, HBA 5, HBD 1, PSA 74.77, QED 0.72
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1ccc2[nH]cc(C(=O)NC(C)c3ccccc3)c(=O)c2c1
InChIKey: PSAIVCLCBCIEGP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 461.54, ALogP 4.13, HBA 4, HBD 3, PSA 108.13, QED 0.4
Compound (SMILES): Oc1[nH]c2ccccc2c1N=Nc1ccccc1
InChIKey: QCBAMHXJXBGAQB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 237.26, ALogP 4.29, HBA 3, HBD 2, PSA 60.74, QED 0.64
Compound (SMILES): Cc1ccc2nsnc2c1NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIKey: RREAUUZLFGDDSC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 404.28, ALogP 5.82, HBA 5, HBD 1, PSA 68.02, QED 0.47
Compound (SMILES): CCCCCCc1cc2cc(-c3nnc(-c4ccccc4)o3)c(=O)oc2cc1O
InChIKey: FHXPMVSPXCLEJN-UHFFFAOYSA-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 390.44, ALogP 5.34, HBA 6, HBD 1, PSA 89.36, QED 0.34
Compound (SMILES): COc1ccc(CCNC(=O)CCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1
InChIKey: LTVYERIRJIZPAP-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 451.47, ALogP 4.61, HBA 6, HBD 1, PSA 77.25, QED 0.38
Compound (SMILES): CC(C)Cc1cc(-c2ccco2)c(C#N)c(N)n1
InChIKey: NRWFPAUHGLPWBR-UHFFFAOYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 241.29, ALogP 2.99, HBA 4, HBD 1, PSA 75.84, QED 0.9
Compound (SMILES): COc1cccc(NC(=O)NC2(C(F)(F)F)Oc3ccccc3O2)c1
InChIKey: NXZAFQBDKMEFEU-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 354.28, ALogP 3.5, HBA 4, HBD 2, PSA 68.82, QED 0.89
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Nc1ccc2oc(-c3ccncc3)nc2c1
InChIKey: IIDRDWMBFNDXAC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 363.8, ALogP 4.72, HBA 4, HBD 1, PSA 68.02, QED 0.57
Compound (SMILES): COc1cc2ccccc2cc1C(=O)Nc1ccc(Cc2ccncc2)cc1
InChIKey: DLTOFXIDIBBGEF-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 368.44, ALogP 5.09, HBA 3, HBD 1, PSA 51.22, QED 0.53
Compound (SMILES): COc1cc2c(cc1OC)C1(Nc3c-2c(C)nn3-c2ccccc2)C(=O)Nc2ccccc21
InChIKey: KRLREJIMJXTRFO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 438.49, ALogP 4.49, HBA 6, HBD 2, PSA 77.41, QED 0.49
Compound (SMILES): COc1ccccc1-n1cc(C(=O)NCC(=O)N2CCN(c3ccccn3)CC2)c2ccccc2c1=O
InChIKey: MDYNVKNLFNKQJO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 497.56, ALogP 2.47, HBA 7, HBD 1, PSA 96.77, QED 0.44
Compound (SMILES): O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cc(-c2ccc(F)cc2)nc2ccccc12
InChIKey: CZNODIWGYRGBJZ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 487.49, ALogP 3.78, HBA 6, HBD 0, PSA 92.95, QED 0.4
Compound (SMILES): COc1ccccc1C(=O)Nc1nc(-c2cccs2)c(NC(C)=O)s1
InChIKey: RCKMEVFXBIWMSL-UHFFFAOYSA-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 373.46, ALogP 4.09, HBA 6, HBD 2, PSA 80.32, QED 0.71
Compound (SMILES): c1ccc(-c2cn3nc(-c4ccccc4)c(-c4ccccc4)nc3n2)cc1
InChIKey: CGLIDRNLWKCDLU-UHFFFAOYSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03137
Assay: PUBCHEM_BIOASSAY: Colorimetric assay for HTS discovery of chemical inhibitors of EphA4 receptor antagonists. Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 348.41, ALogP 5.13, HBA 4, HBD 0, PSA 43.08, QED 0.45
Compound (SMILES): CCC(C(=O)Nc1cc(Cl)ccc1OC)c1ccccc1
InChIKey: HWGFUVWMPVGKQP-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 303.79, ALogP 4.48, HBA 2, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): C=C(C)COc1ccc(-c2[nH]ncc2-c2ccc(Br)cc2)c(O)c1
InChIKey: UKIPBKJEMUBHFG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 385.26, ALogP 5.17, HBA 3, HBD 2, PSA 58.14, QED 0.6
Compound (SMILES): NNc1nnc(S)n1N
InChIKey: RDIMQHBOTMWMJA-UHFFFAOYSA-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 = 1774.1 nM (pChEMBL 5.75)
Descriptors: MW 146.18, ALogP -1.43, HBA 7, HBD 4, PSA 94.78, QED 0.22
Compound (SMILES): CCCCN(CCCC)CC(O)Cn1cc(/C=C/C(=O)c2ccccc2)c2ccccc21
InChIKey: SDZIJGBMMXHWRM-WUKNDPDISA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 432.61, ALogP 5.8, HBA 4, HBD 1, PSA 45.47, QED 0.27
Compound (SMILES): CCOC(=O)CC1(CC(=O)OCC)NC(=O)c2c(C)sc(C(=O)OCC)c2N1
InChIKey: QEGWSNJQHWASBO-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 412.46, ALogP 1.99, HBA 9, HBD 2, PSA 120.03, QED 0.49
Compound (SMILES): CCSc1nc(N)c(C#N)c(-c2ccco2)c1C#N
InChIKey: GOUYQPFXXZWOTN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 270.32, ALogP 2.78, HBA 6, HBD 1, PSA 99.63, QED 0.86
Compound (SMILES): COC(=O)[C@@H]1C[C@H]1[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1
InChIKey: OWDIHOQHCDPEGA-NJYVYQBISA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 395.48, ALogP 3.67, HBA 4, HBD 1, PSA 72.47, QED 0.65
Compound (SMILES): Cc1ccc(N(CCC#N)C(=O)CSc2ccc3c(c2)OCCO3)cc1
InChIKey: DKQBMDQCVACEHC-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 368.46, ALogP 3.81, HBA 5, HBD 0, PSA 62.56, QED 0.73
Compound (SMILES): CCCCC(=O)Nc1nn(C)c2nc3c(C)cccc3cc12
InChIKey: QJMIJTSFKLLFHZ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 296.37, ALogP 3.56, HBA 4, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2ccccc2C)cc1
InChIKey: RECWKGFLXTXYQR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 283.33, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): CC(C)c1cc(Nc2cccc(O)c2)cc(C(C)C)c1O
InChIKey: IQWVMQYRTWKKIG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 285.39, ALogP 5.09, HBA 3, HBD 3, PSA 52.49, QED 0.69
Compound (SMILES): O=C(c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)N1CCN(Cc2ccccc2)CC1
InChIKey: HCEPFDZJHZFLRC-UHFFFAOYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 455.44, ALogP 3.97, HBA 6, HBD 0, PSA 66.88, QED 0.47
Compound (SMILES): O=C(/C=C/Nc1ccc(F)cc1)c1ccc(Br)cc1
InChIKey: DKPWCCDDKFLKEC-MDZDMXLPSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for STAT1 activators: cell-based high throughput assay to measure STAT3 activation. (Class of assay: confirmatory) [Related pubchem assays: 871, 1262, 932, 1316, 1306 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 320.16, ALogP 4.4, HBA 2, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): O=C(CCC1N=C2c3ccccc3N=C(SCc3ccc(F)cc3)N2C1=O)NCc1ccco1
InChIKey: LKENQCHADBQIHZ-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 476.53, ALogP 4.41, HBA 6, HBD 1, PSA 87.27, QED 0.55
Compound (SMILES): O=c1c2ccccc2nc2c3ccccc3c(NCc3ccco3)nn12
InChIKey: VXGMIARAVYDOLC-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 342.36, ALogP 3.6, HBA 6, HBD 1, PSA 72.43, QED 0.4
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)N(c1cccc(-c3nc4ccccc4s3)c1)C2=O
InChIKey: LKMSCTKTMKDNEW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS small molecule inhibitors of Striatal-Enriched Phosphatase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50 = 8030 nM (pChEMBL 5.090000152587891)
Descriptors: MW 400.42, ALogP 4.46, HBA 5, HBD 1, PSA 87.57, QED 0.51