lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)Cc2ccccc2)c2nonc12
InChIKey: PVMUCEMCWMKDMP-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 319.3, ALogP 2.1, HBA 7, HBD 0, PSA 116.2, QED 0.53
Compound (SMILES): Cc1ccc2nc(Nc3ccc4[nH]c(O)nc4c3)c(-n3nc(C)cc3C)nc2c1
InChIKey: PXYWXGIMQSDKDV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 385.43, ALogP 4.07, HBA 7, HBD 3, PSA 104.54, QED 0.43
Compound (SMILES): Cn1cnnc1SCc1ccc(-c2ccc(Br)cc2)o1
InChIKey: MCTGWKMXZLTWAT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 350.24, ALogP 4.13, HBA 5, HBD 0, PSA 43.85, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)c2ccccn2)cc1
InChIKey: BRCJAMLWPTZSER-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 228.25, ALogP 2.34, HBA 3, HBD 1, PSA 51.22, QED 0.88
Compound (SMILES): Cc1ccc(Cn2c(=N)c(C(=O)NCc3ccco3)cc3c(=O)n4ccccc4nc32)cc1
InChIKey: MWQOUSHKYPZGHQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 439.48, ALogP 3.01, HBA 7, HBD 2, PSA 105.39, QED 0.41
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)N(CC)CC)cc2)cc1
InChIKey: NKYSCFSNEBARFK-UHFFFAOYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 440.59, ALogP 3.54, HBA 5, HBD 0, PSA 83.99, QED 0.56
Compound (SMILES): CCOC(=O)N1CCN(C(=O)Nc2ccc3nc(-c4ccccn4)c(-c4ccccn4)nc3c2)CC1
InChIKey: NCMHKURODCFHNF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 483.53, ALogP 4.06, HBA 7, HBD 1, PSA 113.44, QED 0.47
Compound (SMILES): C[C@@H]1[C@H]2C=C[C@@H]1[C@@H](c1c3ccc(=O)c(O)c-3oc3c(O)c(O)ccc13)[C@@H]2C(=O)O
InChIKey: BSAMRWOMXJWVCE-ACZDKQLMSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 394.38, ALogP 3.25, HBA 6, HBD 4, PSA 128.2, QED 0.3
Compound (SMILES): CC1=NC(Nc2nc(C)c3ccccc3n2)=NC(C)(C)C1
InChIKey: HOUXYJOXPAQDMI-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 281.36, ALogP 3.35, HBA 5, HBD 1, PSA 62.53, QED 0.87
Compound (SMILES): c1ccc(-c2nnc(CN3CCCc4ccccc43)o2)cc1
InChIKey: GOTFOTVSQWHRPI-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 291.35, ALogP 3.69, HBA 4, HBD 0, PSA 42.16, QED 0.74
Compound (SMILES): CC[C@@]12CCCN3CCc4c(n(c5ccccc45)[C@](O)(C(=O)OC)C1)[C@H]32
InChIKey: RXPRRQLKFXBCSJ-CEWLAPEOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 354.45, ALogP 2.95, HBA 5, HBD 1, PSA 54.7, QED 0.84
Compound (SMILES): CCCOc1ccc(C(=O)NNC(=S)NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)cc1
InChIKey: WKWVXIAVUJAYDE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 519.03, ALogP 5.29, HBA 5, HBD 3, PSA 92.35, QED 0.24
Compound (SMILES): CCN1CCCC1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C\c1ccc(OC)c(OC)c1)S2
InChIKey: ODQFTQVHXBQHCJ-YDZHTSKRSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  12630 nM (pChEMBL 4.89900016784668)
Descriptors: MW 467.59, ALogP 4, HBA 6, HBD 2, PSA 79.9, QED 0.6
Compound (SMILES): CN1CCc2nc(SCc3ccccc3Br)c(C#N)cc2C1
InChIKey: CLKZQJVBFYJDQJ-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  6010 nM (pChEMBL 5.2210001945495605)
Descriptors: MW 374.31, ALogP 4, HBA 4, HBD 0, PSA 39.92, QED 0.76
Compound (SMILES): O=C(C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CC=C(c2ccccc2)CC1
InChIKey: STUVLABKSDEAAL-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 428.53, ALogP 3.54, HBA 3, HBD 0, PSA 57.69, QED 0.75
Compound (SMILES): O=C(c1ccco1)N1CCC[C@@]2(CCN(C(c3ccccc3)c3ccccc3)C2)C1
InChIKey: IEVGGDJLUWNUIY-SANMLTNESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 400.52, ALogP 5, HBA 3, HBD 0, PSA 36.69, QED 0.62
Compound (SMILES): Cc1ccc(NC2=C(N3CCOCC3)C(=O)c3ccccc3C2=O)cc1
InChIKey: UBKOWVOSSLUPDI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 348.4, ALogP 3.03, HBA 5, HBD 1, PSA 58.64, QED 0.92
Compound (SMILES): COc1ccc(CN(CCC(c2ccccc2)c2ccco2)C(=O)c2ccco2)cc1
InChIKey: YCFXNWRTAJGVPN-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 415.49, ALogP 5.75, HBA 4, HBD 0, PSA 55.82, QED 0.35
Compound (SMILES): COc1cccc(CNCCc2c[nH]c3ccccc23)c1OCc1ccccc1.Cl
InChIKey: BFGCEGLQHYVGIX-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: MALME3 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 17851 nM (pChEMBL 4.75)
Descriptors: MW 386.5, ALogP 5.09, HBA 3, HBD 2, PSA 46.28, QED 0.39
Compound (SMILES): CNC(=O)c1cc2c(=O)n3cc(C)ccc3nc2n(Cc2ccco2)c1=N
InChIKey: PLLAVVLORZSFML-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 363.38, ALogP 1.44, HBA 7, HBD 2, PSA 105.39, QED 0.54
Compound (SMILES): CCOC(=O)N1CCN(c2ccc(C(=O)c3ccccc3)cc2F)CC1
InChIKey: IHSAUBVJPLPYHE-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 356.4, ALogP 3.34, HBA 4, HBD 0, PSA 49.85, QED 0.79
Compound (SMILES): O=C(Nc1nccs1)c1ccc(-c2ccccc2Cl)o1
InChIKey: JVPTXRIDTOXHSR-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.76, ALogP 4.31, HBA 4, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): CCOc1ccc2c(c1)C(=NNC(=O)c1ccncc1)c1cc(OCC)ccc1-2
InChIKey: GTDVSULTIPQKCH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 387.44, ALogP 4.04, HBA 5, HBD 1, PSA 72.81, QED 0.51
Compound (SMILES): CCOc1ccccc1N1CCN(c2nc(N)c(C#N)c(CC#N)c2C#N)CC1
InChIKey: QSPBFVHZGANCFW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 387.45, ALogP 2.2, HBA 8, HBD 1, PSA 125.99, QED 0.83
Compound (SMILES): CC(=O)OCC1OC(C#Cc2ccccc2)C=CC1OC(C)=O
InChIKey: VKAQUILKQMTODP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 314.34, ALogP 1.86, HBA 5, HBD 0, PSA 61.83, QED 0.48
Compound (SMILES): Cc1nc2ccccc2c2oc(C(=O)N3CCc4ccccc4C3)cc12
InChIKey: XCGSMAIOHBHIEZ-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 342.4, ALogP 4.49, HBA 3, HBD 0, PSA 46.34, QED 0.51
Compound (SMILES): N[C@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@@H]12)c1ccccc1
InChIKey: QYIYFLOTGYLRGG-RBZYPMLTSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 367.81, ALogP 0.62, HBA 5, HBD 3, PSA 112.73, QED 0.67
Compound (SMILES): Cc1c(Cl)cnc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)c1Cl
InChIKey: UUZPHZGGRLELIP-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 390.2, ALogP 3.46, HBA 7, HBD 1, PSA 111.43, QED 0.48
Compound (SMILES): O=c1c(-c2ccccc2)nc2cnc(Oc3ccccc3)nc2n1C[C@H]1CCCO1
InChIKey: KFZQTPVAFASYPK-GOSISDBHSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 400.44, ALogP 3.82, HBA 7, HBD 0, PSA 79.13, QED 0.51
Compound (SMILES): CCOC(=O)c1c(C)oc2c1c1c(c3ccccc32)OCN(Cc2cccnc2)C1
InChIKey: ONWODZLOKMXVSI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 402.45, ALogP 4.82, HBA 6, HBD 0, PSA 64.8, QED 0.46
Compound (SMILES): CC1CCCN(C(=O)c2ccc3c(c2)C(=O)N(CCC2=CCCCC2)C3=O)C1
InChIKey: UFKBKIRJJGPFCE-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 380.49, ALogP 4.05, HBA 3, HBD 0, PSA 57.69, QED 0.58
Compound (SMILES): Cc1cccc(C2=NN(c3ccc(Br)cc3)[C@@H](C(=O)N3CCOC3=O)[C@@H]2c2ccc(F)cc2)c1
InChIKey: OIXVJWWQCQXVEV-ISKFKSNPSA-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 522.37, ALogP 5.25, HBA 5, HBD 0, PSA 62.21, QED 0.47
Compound (SMILES): CCCC(=O)Nc1ccc2nc(SCC(=O)Nc3ccc(N4CCOCC4)c(Cl)c3)sc2c1
InChIKey: CIKMUMKYGXKUBC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 505.07, ALogP 5.26, HBA 7, HBD 2, PSA 83.56, QED 0.41
Compound (SMILES): Cc1ccc2oc(-c3cccc(NC(=O)/C=C/c4cccc([N+](=O)[O-])c4)c3C)nc2c1
InChIKey: CXJKYEFXMBDPII-ZRDIBKRKSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 413.43, ALogP 5.67, HBA 5, HBD 1, PSA 98.27, QED 0.26
Compound (SMILES): Cc1cc(N2CCN(c3nc4ccccc4s3)CC2)n2ncnc2n1
InChIKey: ZKRWGPGVLZYPQJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 351.44, ALogP 2.37, HBA 8, HBD 0, PSA 62.45, QED 0.55
Compound (SMILES): On1c(-c2ccc(Cl)cc2)nc2ccccc21
InChIKey: UMSVDCHVJXMNBC-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 244.68, ALogP 3.59, HBA 3, HBD 1, PSA 38.05, QED 0.66
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccccc3)cc2)s1
InChIKey: MSKVYWUEYDHWBP-MDWZMJQESA-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 473.61, ALogP 3.43, HBA 7, HBD 3, PSA 113.08, QED 0.36
Compound (SMILES): Cc1cc(C)cc(Oc2coc3cc(OC(=O)c4cccs4)ccc3c2=O)c1
InChIKey: BBHGOGWYKOOQFU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 392.43, ALogP 5.48, HBA 6, HBD 0, PSA 65.74, QED 0.34
Compound (SMILES): O=[N+]([O-])c1ccccc1-c1ccc(C(=S)N2CCCCC2)o1
InChIKey: POEWMICVRKFUJY-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 = 9976.3 nM (pChEMBL 5)
Descriptors: MW 316.38, ALogP 4.02, HBA 4, HBD 0, PSA 59.52, QED 0.49
Compound (SMILES): CC(=O)c1cccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])s2)c1
InChIKey: ZBMKFQQSUVDSDW-FNORWQNLSA-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 316.34, ALogP 3.51, HBA 5, HBD 1, PSA 89.31, QED 0.4
Compound (SMILES): CC(=O)NCCNc1nc(-c2ccc(N(C)C)cc2)nc2ccccc12
InChIKey: MRRCHGSDDINOLW-UHFFFAOYSA-N
Target: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: Confirmation and Secondary Assay for Modulators of Hemoglobin Beta Chain Splicing at IVS2 654 locus. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 349.44, ALogP 2.91, HBA 5, HBD 2, PSA 70.15, QED 0.67
Compound (SMILES): O=C1Nc2ccc(Br)cc2/C1=C1/SC(=S)N(NS(=O)(=O)c2ccccc2)C1=O
InChIKey: MELBHLSUSRXGSC-YPKPFQOOSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 2998.9 nM (pChEMBL 5.519999980926514)
Descriptors: MW 496.39, ALogP 2.87, HBA 6, HBD 2, PSA 95.58, QED 0.5
Compound (SMILES): CC(C)(C)S(=O)(=O)c1cnc2c(-c3ccc(F)cc3)cnn2c1N
InChIKey: SDQSWRKPOUZBJE-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 348.4, ALogP 2.69, HBA 6, HBD 1, PSA 90.35, QED 0.77
Compound (SMILES): CC(C)C[C@H]1C(=O)N2CCCC2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]cc(c56)CC4N(C)C3)(C(C)C)C(=O)N12
InChIKey: YDOTUXAWKBPQJW-ISVRSENOSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 575.71, ALogP 2.43, HBA 6, HBD 3, PSA 118.21, QED 0.5
Compound (SMILES): COc1ccccc1-c1nccc(-n2ccnc2)n1
InChIKey: KKAGLUAFAYFPBI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 252.28, ALogP 2.34, HBA 5, HBD 0, PSA 52.83, QED 0.72
Compound (SMILES): COc1ccc(-c2csc(NCc3ccco3)n2)cc1C
InChIKey: MCGNOXDETLWISR-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 300.38, ALogP 4.33, HBA 5, HBD 1, PSA 47.29, QED 0.76
Compound (SMILES): Oc1ccc(Cn2ccnc2)c2cccnc12
InChIKey: FWRGZMWNWBBHLD-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 225.25, ALogP 2.19, HBA 4, HBD 1, PSA 50.94, QED 0.73
Compound (SMILES): COc1ccccc1CNC(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: LHUVKNSYJXRVJA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: High Throughput Fluorescence Polarization Screen for Bcl-B Phenotype Converters. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1007, AID1008, AID1009, AID1240, AID1243, AID1244, AID1245, AID1320, AID1322, AID1327, AID1328, AID1329, AID1330, AID1693, AID2075, AID2077, AID2080, AID2081, AID2084, AID2086, AID432, AID504598, AID950, AID951, AID952]
Measurement: IC50 = 10713 nM (pChEMBL 4.96999979019165)
Descriptors: MW 416.43, ALogP 3.98, HBA 6, HBD 1, PSA 90.66, QED 0.46
Compound (SMILES): N#Cc1ccc(CN2CCCC3(CCN(S(=O)(=O)c4ccccc4)CC3)C2)cc1
InChIKey: VGJSWDDTANDUTJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 409.56, ALogP 3.63, HBA 4, HBD 0, PSA 64.41, QED 0.77
Compound (SMILES): C#CCOC(=O)NC(/C=C/CCCC)c1ccccc1
InChIKey: PWCIYWXRPUKMEK-JLHYYAGUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 271.36, ALogP 3.83, HBA 2, HBD 1, PSA 38.33, QED 0.46
Compound (SMILES): CCn1nc(C)cc1-c1nnc(Sc2ncc([N+](=O)[O-])s2)n1C
InChIKey: LAJNPBGTUNSKGJ-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 351.42, ALogP 2.52, HBA 10, HBD 0, PSA 104.56, QED 0.51
Compound (SMILES): O=C(NN=C1c2ccccc2-c2ccccc21)c1ccccn1
InChIKey: HIZVFUNZHBQMHD-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 299.33, ALogP 3.24, HBA 3, HBD 1, PSA 54.35, QED 0.58
Compound (SMILES): Clc1ccccc1-c1ccc2ncnc(NCCN3CCOCC3)c2c1
InChIKey: FYJBUNRSXXWFPK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 368.87, ALogP 3.69, HBA 5, HBD 1, PSA 50.28, QED 0.74
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cs1)c1cccc([N+](=O)[O-])c1
InChIKey: LVWVNNWHCFOOJW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 325.35, ALogP 3.97, HBA 5, HBD 1, PSA 85.13, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)c2cc3ccccc3o2)cc1C
InChIKey: UADVDBXJDKVDHA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 250.3, ALogP 4.28, HBA 2, HBD 0, PSA 30.21, QED 0.64
Compound (SMILES): CCOC(=O)COc1ccccc1/C=C\[N+](=O)[O-]
InChIKey: AKHFFHDDAUYJKO-FPLPWBNLSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 251.24, ALogP 1.88, HBA 5, HBD 0, PSA 78.67, QED 0.44
Compound (SMILES): O=C(COc1ccc(Br)cc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1
InChIKey: RQBPNIZBHLOYBQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 503.4, ALogP 4.08, HBA 6, HBD 0, PSA 79.16, QED 0.44
Compound (SMILES): CCCCC(=O)NN/C=C1\C(=O)NC(=O)N(Cc2ccco2)C1=O
InChIKey: APQGZXSXLUUMEN-DHZHZOJOSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 334.33, ALogP 0.55, HBA 6, HBD 3, PSA 120.75, QED 0.38
Compound (SMILES): Cc1ccc(-c2nc3cc(NC(=O)C(C)C)ccc3o2)cc1C
InChIKey: PEBWFCOQHWOFFA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 308.38, ALogP 4.71, HBA 3, HBD 1, PSA 55.13, QED 0.76
Compound (SMILES): COc1ccc2[nH]cc(CCNc3cc(-c4ccccc4C)ncn3)c2c1
InChIKey: KNFWSOQBHLPKEI-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-FP Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1770 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 358.45, ALogP 4.6, HBA 4, HBD 2, PSA 62.83, QED 0.53
Compound (SMILES): C=CCO[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: PZBPKYOVPCNPJY-AWEZNQCLSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 297.19, ALogP 4.13, HBA 3, HBD 0, PSA 27.05, QED 0.75
Compound (SMILES): COc1ccccc1CC(Cc1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1
InChIKey: FQFJIJMMCVBRBL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 382.47, ALogP 5.02, HBA 3, HBD 2, PSA 66.59, QED 0.43
Compound (SMILES): O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIKey: OZYQTYYVJNUVMW-MHWRWJLKSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 407.34, ALogP 3.11, HBA 7, HBD 1, PSA 135.9, QED 0.3
Compound (SMILES): Oc1[nH]c2ccccc2c1N=NC(S)=NCCc1ccccc1
InChIKey: HWFFXURJZWWYGJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 324.41, ALogP 4.49, HBA 3, HBD 3, PSA 73.1, QED 0.28
Compound (SMILES): CNC(=Nc1cc(Cl)ccc1Cl)SC1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O
InChIKey: AFXPYHKXSBBVDU-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 466.35, ALogP 4.05, HBA 6, HBD 1, PSA 88.07, QED 0.32
Compound (SMILES): Fc1ccc(N2N=C(c3cccs3)CC2c2ccco2)c(F)c1
InChIKey: VGXQEISAEAIRBX-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 330.36, ALogP 4.98, HBA 4, HBD 0, PSA 28.74, QED 0.68
Compound (SMILES): CC(C)CC1=C/C(=C/c2ccc(-c3ccccc3)o2)C(=O)O1
InChIKey: TUOCIJUKVDYMLV-PTNGSMBKSA-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 294.35, ALogP 4.82, HBA 3, HBD 0, PSA 39.44, QED 0.6
Compound (SMILES): Cc1nc(N)sc1-c1csc(Nc2ncccn2)n1
InChIKey: FHVNBKUGDCJKHS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 290.38, ALogP 2.69, HBA 8, HBD 2, PSA 89.61, QED 0.77
Compound (SMILES): Nc1c(C(=O)NCc2ccco2)c2nc3ccccc3nc2n1CCc1ccc(F)cc1
InChIKey: ZKYJCBBWULANSU-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 429.46, ALogP 4.07, HBA 6, HBD 2, PSA 98.97, QED 0.42
Compound (SMILES): CCCn1c(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)nc2ccccc21
InChIKey: URSKZILGGPFGHW-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 412.52, ALogP 3.48, HBA 5, HBD 1, PSA 84.3, QED 0.67
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(OC)ccc1N=Nc1ccc(O)c2ncccc12
InChIKey: FEFDGXWAFNRHTN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 414.49, ALogP 4.39, HBA 7, HBD 1, PSA 104.45, QED 0.58
Compound (SMILES): C=CCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccco1)C2
InChIKey: ISSJKOPBGXJRBJ-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 299.33, ALogP 3.17, HBA 4, HBD 1, PSA 72.3, QED 0.69
Compound (SMILES): COc1ccc(C(=O)/C=C/C(=O)N(CC(=O)NC2CCCCC2)CC2CCCO2)c(O)c1
InChIKey: ZBEOXDOMNQUUKS-VAWYXSNFSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 444.53, ALogP 2.6, HBA 6, HBD 2, PSA 105.17, QED 0.45
Compound (SMILES): COC(=O)N[C@H](c1ccccc1)[C@@]1(C)C[C@@H]1[C@@H](C)C(=O)Nc1ccc2ccccc2c1
InChIKey: JXVHJUZZJVAJIL-UTNOOFTGSA-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 416.52, ALogP 5.54, HBA 3, HBD 2, PSA 67.43, QED 0.55
Compound (SMILES): CCOc1ccc(-c2[nH]nc3c2C(c2ccoc2)C(C#N)=C(N)O3)cc1
InChIKey: VYUDEOJFYNCAMU-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 348.36, ALogP 3.29, HBA 6, HBD 2, PSA 110.09, QED 0.75
Compound (SMILES): Cc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)Cc1ccccc1
InChIKey: NQPYSXCMGOGCRB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 329.38, ALogP 2.96, HBA 4, HBD 2, PSA 84.27, QED 0.51
Compound (SMILES): c1ccc(-c2csc(-c3nc4ccccc4[nH]3)n2)cc1
InChIKey: FTSQBBKLRKHKJE-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 277.35, ALogP 4.35, HBA 3, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): Brc1cc(Br)c2nc(-c3ccc(N4CCOCC4)cc3)ccc2c1
InChIKey: NRIHKGYGPOOPDH-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 448.16, ALogP 5.26, HBA 3, HBD 0, PSA 25.36, QED 0.54
Compound (SMILES): CC1(C)Cc2c(sc3nc(-c4cccs4)n(N)c(=O)c23)CO1
InChIKey: VJKSSQPNFAJWFE-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 333.44, ALogP 2.75, HBA 7, HBD 1, PSA 70.14, QED 0.7
Compound (SMILES): COc1ccc2c(c1)Cc1sc(NC(=O)c3cccnc3)nc1-2
InChIKey: DPGWWTYNLVEBML-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 in a Caspase-3 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50  29200 nM (pChEMBL 4.534999847412109)
Descriptors: MW 323.38, ALogP 3.37, HBA 5, HBD 1, PSA 64.11, QED 0.63
Compound (SMILES): COc1cc(CNc2ccc(O)cc2)cc(Br)c1OCc1ccccc1
InChIKey: HODCFGMPNXBCQP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 414.3, ALogP 5.35, HBA 4, HBD 2, PSA 50.72, QED 0.51
Compound (SMILES): CC(=O)Oc1ccc(N2C(=O)C3C4C=CC(O4)C3C2=O)cc1
InChIKey: GZDBXDZKEVWWRH-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 299.28, ALogP 1.05, HBA 5, HBD 0, PSA 72.91, QED 0.35
Compound (SMILES): CC(=O)Nc1ccc(N/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1
InChIKey: VMBOTZDBDOQIBW-OQLLNIDSSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 368.35, ALogP 1.81, HBA 6, HBD 3, PSA 120.75, QED 0.55
Compound (SMILES): Cc1cc(NCc2ccccc2)nc(-c2ccccc2O)n1
InChIKey: RWTXTYULNIJWJI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 291.35, ALogP 3.77, HBA 4, HBD 2, PSA 58.04, QED 0.77
Compound (SMILES): Cc1cccc(CSc2cn(CC(=O)N3CCOCC3)c3ccccc23)c1
InChIKey: GPPQGEVEQWTMHI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 380.51, ALogP 4.1, HBA 4, HBD 0, PSA 34.47, QED 0.63
Compound (SMILES): COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2-c2cc(OC)ccc2OC)cc1
InChIKey: VRCGBBDOIJGWCX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 421.45, ALogP 2.72, HBA 8, HBD 0, PSA 76.62, QED 0.5
Compound (SMILES): COc1ccc(-c2nc(Cn3c(SCc4ccc(C)cc4)nc4ccncc43)c(C)o2)cc1OC
InChIKey: WRXPZRFYEQQRLN-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 486.6, ALogP 6.06, HBA 8, HBD 0, PSA 75.2, QED 0.25
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)c3cccc(OC)c3OC)ccc21
InChIKey: OTSSYHNUHICULA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 374.44, ALogP 5.08, HBA 4, HBD 1, PSA 52.49, QED 0.53
Compound (SMILES): O=C(Nc1ccccn1)c1onc2c1CCCC2
InChIKey: AEFIRBXSHOOPQH-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Viability counterscreen of potential LMP-1 inhibitors in HEK293 cell background Measured in Cell-Based System Using Plate Reader - 2122-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 36425 nM (pChEMBL 4.440000057220459)
Descriptors: MW 243.27, ALogP 2.2, HBA 4, HBD 1, PSA 68.02, QED 0.88
Compound (SMILES): Cc1cnc(CNc2ncnc3ccc(-c4ccc(N(C)C)cc4)cc23)cn1
InChIKey: JBTIXYZABMASJD-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 370.46, ALogP 4.07, HBA 6, HBD 1, PSA 66.83, QED 0.57
Compound (SMILES): CN1C(=O)NC(=O)/C(=C\c2ccc([N+](=O)[O-])o2)C1=O
InChIKey: JDXMQMFUMIPHFW-GQCTYLIASA-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 265.18, ALogP 0.28, HBA 6, HBD 1, PSA 122.76, QED 0.35
Compound (SMILES): O=C(/C=C/c1cccc(F)c1)c1ccc(N2CCOCC2)cc1
InChIKey: XYDITPWFJUVCQQ-RUDMXATFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using benzylamine as substrate
Measurement: IC50 > 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 311.36, ALogP 3.56, HBA 3, HBD 0, PSA 29.54, QED 0.64
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)N1CCSC1c1ccco1
InChIKey: AVVSLPIKBKSWIP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 343.24, ALogP 4.87, HBA 3, HBD 1, PSA 45.48, QED 0.85
Compound (SMILES): CCOC(=O)c1cnn(-c2nc(-c3ccccc3)cs2)c1C(F)(F)F
InChIKey: XBROEAFTUKWFEL-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 15561 nM (pChEMBL 4.809999942779541)
Descriptors: MW 367.35, ALogP 4.19, HBA 6, HBD 0, PSA 57.01, QED 0.65
Compound (SMILES): Fc1cccc2sc(N3CCCCC3)nc12
InChIKey: STUHOTBHBIKRFS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 236.31, ALogP 3.43, HBA 3, HBD 0, PSA 16.13, QED 0.75