lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cc(OC)c(O)c(OC)c2)c(F)c1
InChIKey: INNDRVMXGJBJEG-QPJJXVBHSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 332.33, ALogP 3.45, HBA 5, HBD 1, PSA 64.99, QED 0.65
Compound (SMILES): Cc1cccc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3)ncc2Cl)c1
InChIKey: IJHGXCWLIPZSQM-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 = 60980 nM (pChEMBL 4.210000038146973)
Descriptors: MW 401.88, ALogP 3.66, HBA 5, HBD 1, PSA 89.02, QED 0.66
Compound (SMILES): CN1C(=O)N(C)C(=O)C2(Sc3ccccc3C2=O)C1=O
InChIKey: AOJMVFZSESQXSW-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 290.3, ALogP 0.76, HBA 5, HBD 0, PSA 74.76, QED 0.66
Compound (SMILES): O=C(NNC(=S)NC1CCCCC1)c1sc2ccccc2c1Cl
InChIKey: YPWYSWNEUPTTHB-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 367.93, ALogP 4, HBA 3, HBD 3, PSA 53.16, QED 0.55
Compound (SMILES): CCn1c(SCC(=O)N2CCCc3ccccc32)nnc1-c1c[nH]c2ccccc12
InChIKey: XIKAAKSNEMQNJO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 417.54, ALogP 4.52, HBA 5, HBD 1, PSA 66.81, QED 0.49
Compound (SMILES): CC1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3ccc4c(c3)OCO4)c2)CC(C)O1
InChIKey: XGRZXJQCDMZTQM-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 476.51, ALogP 2.01, HBA 8, HBD 1, PSA 120.47, QED 0.63
Compound (SMILES): CCSc1oc(-c2cccs2)nc1S(=O)(=O)c1ccccc1
InChIKey: YDZLVYOCSYYLEC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 351.47, ALogP 4.35, HBA 6, HBD 0, PSA 60.17, QED 0.64
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(N3CCOCC3)o2)N1
InChIKey: HGERUGFZJKAXOY-VQHVLOKHSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 263.25, ALogP 0.3, HBA 5, HBD 2, PSA 83.81, QED 0.59
Compound (SMILES): CCC(=O)N(Cc1ccco1)c1nc(C(=O)Nc2ccc(Cl)cc2)c(C)s1
InChIKey: STQDZVUOFAEBNS-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69504 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 403.89, ALogP 4.89, HBA 5, HBD 1, PSA 75.44, QED 0.64
Compound (SMILES): Cc1ccc(Nc2nc(NCc3ccco3)c3ccccc3n2)cc1.Cl
InChIKey: GCSDEOFLXWIZPE-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 330.39, ALogP 4.89, HBA 5, HBD 2, PSA 62.98, QED 0.55
Compound (SMILES): CCCCCC1(C)N=C(S)N(c2ccccc2)N1
InChIKey: PNZKZFFPLXJZJA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 263.41, ALogP 3.59, HBA 3, HBD 2, PSA 27.63, QED 0.63
Compound (SMILES): CC(C)c1nc(N2CCN(C(=O)c3ccco3)CC2)c2c3c(sc2n1)CCCC3
InChIKey: UMQAQOJCJWDFIY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 410.54, ALogP 4.25, HBA 6, HBD 0, PSA 62.47, QED 0.65
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCN(c2ncnc3sc(-c4ccccc4)cc23)CC1
InChIKey: HKUYAPIKBDUXFW-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 436.56, ALogP 3.87, HBA 6, HBD 0, PSA 66.4, QED 0.49
Compound (SMILES): COc1ccc(Nc2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])cc1OC
InChIKey: SWVSCXHJGIUVCC-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 421.48, ALogP 3.53, HBA 7, HBD 1, PSA 111.01, QED 0.54
Compound (SMILES): CCOC(=O)c1cc(C#N)c(SCC(=O)c2cc(C#N)c(SC)nc2C)nc1C
InChIKey: LANTWTDYHSIABX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 426.52, ALogP 3.71, HBA 9, HBD 0, PSA 116.73, QED 0.37
Compound (SMILES): Nc1ccc(-c2nc3c(Cl)cc(N)cc3[nH]2)cc1
InChIKey: NZRATORTMDZJPL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 258.71, ALogP 3.05, HBA 3, HBD 3, PSA 80.72, QED 0.59
Compound (SMILES): COc1ccc(N=C(S)Nc2ncccc2C)c(OC)c1
InChIKey: VUNXUJWCGQLSKJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 303.39, ALogP 3.44, HBA 4, HBD 2, PSA 55.74, QED 0.52
Compound (SMILES): O=C(COc1ccccc1)Nc1cccc(-c2cn3cccnc3n2)c1
InChIKey: NKHKKPPGUFVICA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 344.37, ALogP 3.41, HBA 5, HBD 1, PSA 68.52, QED 0.6
Compound (SMILES): N#Cc1nc(-c2cccs2)oc1NCc1ccccc1Cl
InChIKey: FGXWBLXCXQROSF-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: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 315.79, ALogP 4.54, HBA 5, HBD 1, PSA 61.85, QED 0.77
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)CSc2nc(C)cc(O)n2)n1.Cl
InChIKey: LCNCIGFXLJTJMD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 368.44, ALogP 1.78, HBA 9, HBD 2, PSA 114.3, QED 0.43
Compound (SMILES): Cc1ccc2[nH]c(-c3cccc(NC(=O)c4ccco4)c3)nc2c1
InChIKey: FXKPMHAUESWTHM-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 317.35, ALogP 4.38, HBA 3, HBD 2, PSA 70.92, QED 0.59
Compound (SMILES): COc1ccc(OC)c(-c2cc(C(=O)N3CCCc4ccccc43)no2)c1
InChIKey: ONJSSTQFERFDFA-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 364.4, ALogP 3.95, HBA 5, HBD 0, PSA 64.8, QED 0.7
Compound (SMILES): Cc1cc(C)c2nc(NNC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)sc2c1
InChIKey: MNVWGPUDINEAEW-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 444.58, ALogP 3.84, HBA 6, HBD 2, PSA 91.4, QED 0.58
Compound (SMILES): C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)/C=C/C=C/C)C3)c1
InChIKey: SBWWSKSGOLBHLX-AFMQZQPLSA-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 = 2304.76 nM (pChEMBL 5.639999866485596)
Descriptors: MW 422.49, ALogP 2.28, HBA 5, HBD 2, PSA 114.09, QED 0.54
Compound (SMILES): CC(=O)Nc1cccc(C2=CC(c3ccco3)n3ncnc3N2)c1
InChIKey: WGGSVKHCGWOKON-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 321.34, ALogP 2.89, HBA 6, HBD 2, PSA 84.98, QED 0.77
Compound (SMILES): O=C(c1cc(-c2ccco2)nn1-c1cccc(Cl)c1)N1CCCCC1
InChIKey: NINDOYIZKDYQNK-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 355.83, ALogP 4.41, HBA 4, HBD 0, PSA 51.27, QED 0.7
Compound (SMILES): COc1cc(C2CC(c3cccs3)=NN2C(=O)CCl)ccc1OC(F)F
InChIKey: DUDITNSSGPGFJY-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 1512 nM (pChEMBL 5.820000171661377)
Descriptors: MW 400.83, ALogP 4.27, HBA 5, HBD 0, PSA 51.13, QED 0.68
Compound (SMILES): CC(C)Cn1c(O)c(N=NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c2ccccc21
InChIKey: RRRWWJGVCFXMTB-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 468.58, ALogP 5.1, HBA 6, HBD 1, PSA 104.33, QED 0.51
Compound (SMILES): CCO.Cn1c2c(c(=O)n(C)c1=O)[C@@]1(C(=O)Nc3ccccc31)C(C#N)=C(N)O2
InChIKey: NUTBBQJVBIMZTE-LMOVPXPDSA-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 351.32, ALogP -0.59, HBA 8, HBD 2, PSA 132.14, QED 0.65
Compound (SMILES): N#CC(C#N)=C1C=CC=CN1/C(=C\c1ccco1)C(=O)c1ccccc1
InChIKey: SOOFOVWCKIIVJR-MOSHPQCFSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 339.35, ALogP 4.19, HBA 5, HBD 0, PSA 81.03, QED 0.47
Compound (SMILES): O=C(Nc1nccs1)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1
InChIKey: QCZLIIUZRSIEAG-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 417.49, ALogP 3.04, HBA 5, HBD 1, PSA 79.37, QED 0.71
Compound (SMILES): Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIKey: JBNOVHJXQSHGRL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 229.16, ALogP 2.39, HBA 3, HBD 1, PSA 56.23, QED 0.56
Compound (SMILES): Cc1ccccc1C(=O)N=c1nc(S)ss1
InChIKey: CKCZMSJXYALFOI-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 = 2037 nM (pChEMBL 5.690000057220459)
Descriptors: MW 268.39, ALogP 2.54, HBA 5, HBD 1, PSA 42.32, QED 0.64
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NC(C)c4ccccc4)c(=N)n(CCCn4ccnc4)c3nc12
InChIKey: DAVVTPNCNRGHGY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 481.56, ALogP 3.21, HBA 8, HBD 2, PSA 110.07, QED 0.35
Compound (SMILES): O=C(c1ccccc1)N1CCN(c2ccc(NCc3ccc4c(c3)OCO4)cc2)CC1
InChIKey: FTMWZVAKZUMZAU-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 415.49, ALogP 3.99, HBA 5, HBD 1, PSA 54.04, QED 0.68
Compound (SMILES): Cc1ccc2sc(-c3ccc(NC(=O)c4cc(-n5cnnc5)ccc4Cl)cc3)nc2c1
InChIKey: OHSUAYKKJLXBAP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 445.94, ALogP 5.76, HBA 6, HBD 1, PSA 72.7, QED 0.38
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)N(C(=O)c4cccnc4)c4ccc(OC)cc4)ccc1c23
InChIKey: YXFFAZSPDIXFRC-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 487.54, ALogP 4.26, HBA 6, HBD 0, PSA 96.88, QED 0.4
Compound (SMILES): C=CCn1c(=O)[nH]c2cc(C(=O)N3CCN(c4ccc(C(C)=O)cc4)CC3)ccc2c1=O
InChIKey: FFXDOMADDBLLKK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 432.48, ALogP 2.04, HBA 6, HBD 1, PSA 95.48, QED 0.49
Compound (SMILES): NC(=S)Cc1nc(-c2ccccc2)cs1
InChIKey: SSYYFONFBSKVFR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 234.35, ALogP 2.64, HBA 3, HBD 1, PSA 38.91, QED 0.83
Compound (SMILES): COC(=O)CSc1nc2sc3c(c2c(=O)n1C1CCCCC1)CCN(C)C3
InChIKey: CFDVFPSGKPFPOY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 407.56, ALogP 3.22, HBA 8, HBD 0, PSA 64.43, QED 0.44
Compound (SMILES): COc1cccc(CNc2nc3nc(C)c(Cl)c(C)n3n2)c1
InChIKey: DKJULGOJMHNFQT-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 317.78, ALogP 3.02, HBA 6, HBD 1, PSA 64.34, QED 0.8
Compound (SMILES): CCc1ccccc1N1CSC2=C(C#N)C(c3ccccc3F)CC(=O)N2C1
InChIKey: VZCJKQMKZYVCKA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 393.49, ALogP 4.61, HBA 4, HBD 0, PSA 47.34, QED 0.76
Compound (SMILES): COc1ccccc1OCCCOc1ccc(C)cc1Br
InChIKey: FUEFOGQXLVLGGW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 351.24, ALogP 4.61, HBA 3, HBD 0, PSA 27.69, QED 0.68
Compound (SMILES): OCCNc1nc(SCc2ccccc2)nc2sc3c(c12)CCC3
InChIKey: CHWFCWQTPSBDTQ-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 357.5, ALogP 3.88, HBA 6, HBD 2, PSA 58.04, QED 0.52
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)C(=O)NCC(c1cccnc1)N1CCN(c2ccccc2)CC1
InChIKey: KIUFIJKPJLGAMH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 496.62, ALogP 2.9, HBA 5, HBD 3, PSA 93.36, QED 0.33
Compound (SMILES): O=c1c2cc(N3CCOCC3)ccc2[nH]c(=S)n1CCCN1CCCCCC1
InChIKey: UMQMATRBVWSLID-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 402.56, ALogP 3.16, HBA 6, HBD 1, PSA 53.5, QED 0.78
Compound (SMILES): COc1cc2c(cc1OC)C(C)N(C(=O)c1cc3n(n1)C(C(F)(F)F)CC(c1ccco1)N3)CC2
InChIKey: IMPNGYFQBHHRML-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 490.48, ALogP 4.91, HBA 7, HBD 1, PSA 81.76, QED 0.56
Compound (SMILES): ClCc1nnc(-c2cc3c(s2)CCCC3)o1
InChIKey: XTEOUMDQPOTKSQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 254.74, ALogP 3.42, HBA 4, HBD 0, PSA 38.92, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)c2ccc(-c3ccc(-c4ccccc4)cc3)o2)c(C)c1
InChIKey: YCKKDVRWNUMVGL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 431.51, ALogP 5.35, HBA 4, HBD 1, PSA 76.38, QED 0.46
Compound (SMILES): O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@H]2C=Cc3ccccc3N21
InChIKey: GVPOIJWMFFSWHZ-HVHOJJEHSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 464.48, ALogP 3.69, HBA 6, HBD 0, PSA 76.15, QED 0.43
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(-c3cc(Cl)ccc3Cl)o1)=NCC2
InChIKey: LPMYLFIYAGPCAG-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 402.28, ALogP 5.66, HBA 4, HBD 0, PSA 43.96, QED 0.57
Compound (SMILES): CCOC(=O)Nc1nnc(-c2ccc(OC)c(OC)c2)s1
InChIKey: QVLHJLUCXFPSDD-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 309.35, ALogP 2.79, HBA 7, HBD 1, PSA 82.57, QED 0.91
Compound (SMILES): COc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2C(C)=O
InChIKey: QWHQYEJDFKFBFC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 303.34, ALogP 2.42, HBA 4, HBD 0, PSA 63.68, QED 0.81
Compound (SMILES): CCn1c(SCC(=O)OC)nc2sc3c(c2c1=O)CCC3
InChIKey: AKIDQGCPFLJAFS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 324.43, ALogP 2.23, HBA 7, HBD 0, PSA 61.19, QED 0.49
Compound (SMILES): CCn1c(SCC(=O)Nc2ccc3c(c2)oc2ccccc23)nnc1-c1ccc(N)cc1
InChIKey: OTISSJDFSDDEBK-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 443.53, ALogP 5.18, HBA 7, HBD 2, PSA 98.97, QED 0.28
Compound (SMILES): CCOc1cc(/C=C2/C(=N)N3C=CSC3=NC2=O)ccc1OCCCOc1ccccc1C
InChIKey: HGCVJSHSYDCVOT-FKODFALISA-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 463.56, ALogP 5.02, HBA 6, HBD 1, PSA 84.21, QED 0.42
Compound (SMILES): c1ccc(-c2n[nH]c(-c3ccccc3)c2-c2nc3ccccc3[nH]2)cc1
InChIKey: NQAXYBQXUYYVSO-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 336.4, ALogP 5.29, HBA 2, HBD 2, PSA 57.36, QED 0.47
Compound (SMILES): COc1ccc(C(=O)C(CN2CCCC2)c2ccccc2)cc1
InChIKey: AUKJZULEGLNIQI-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 309.41, ALogP 3.76, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): O=c1c2cc(N3CCOCC3)ccc2[nH]c(=S)n1CC1CCCO1
InChIKey: ZSYUQGVIQIAMTP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.44, ALogP 2.07, HBA 6, HBD 1, PSA 59.49, QED 0.86
Compound (SMILES): COc1ccccc1N=C(S)NC1CCC(CC2CCC(NC(S)=Nc3ccccc3OC)CC2)CC1
InChIKey: TUXSPMWDBJLFSE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 540.8, ALogP 6.93, HBA 4, HBD 4, PSA 67.24, QED 0.17
Compound (SMILES): CC(=O)Nc1ccc(Nc2ncnc3c2cnn3-c2ccccc2)cc1
InChIKey: UCGSZMQNAYNTCC-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 344.38, ALogP 3.52, HBA 6, HBD 2, PSA 84.73, QED 0.59
Compound (SMILES): CCCCN1C(=O)NC(=O)/C(=C(/CC)NCc2ccc3c(c2)OCO3)C1=O
InChIKey: PCDPJLVUTDQZOM-DTQAZKPQSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 373.41, ALogP 2.05, HBA 6, HBD 2, PSA 96.97, QED 0.56
Compound (SMILES): Cc1cc(C)c2c(=O)n(CC(=O)NCCCN3CCN(c4ccccc4F)CC3)sc2n1
InChIKey: PKLLVJDRYNEZSO-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 457.58, ALogP 2.54, HBA 7, HBD 1, PSA 70.47, QED 0.55
Compound (SMILES): O=C(Nc1nccs1)c1sc2ccccc2c1Cl
InChIKey: LJQWRJURTZQIGQ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 294.79, ALogP 4.26, HBA 4, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): CCCn1c(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)nc2ccccc21
InChIKey: DBQAKCWLWNCHLC-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 446.96, ALogP 4.14, HBA 5, HBD 1, PSA 84.3, QED 0.62
Compound (SMILES): O=S(=O)(Nc1cc2nc3ccccc3nc2n1Cc1ccccc1)c1ccc(Cl)cc1
InChIKey: QRNHZTGFJGPYFW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 448.94, ALogP 5.09, HBA 5, HBD 1, PSA 76.88, QED 0.41
Compound (SMILES): CCOc1ccc(-c2ccc(/C=C3/C(=N)N4C(C)=CSC4=NC3=O)o2)c([N+](=O)[O-])c1
InChIKey: FGRHXMYMNSAGMV-KURFGLPPSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 424.44, ALogP 4.42, HBA 7, HBD 1, PSA 122.03, QED 0.43
Compound (SMILES): COc1cc(OC)cc(-c2nnc(NC(=O)c3ccc4c(c3)OCCO4)o2)c1
InChIKey: HSUBKVBSABLWJN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Agonists of the MOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID2133]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 383.36, ALogP 2.78, HBA 8, HBD 1, PSA 104.94, QED 0.72
Compound (SMILES): O=C(Nc1cccc2c1N=S=N2)C1CC(=O)N(c2ccccc2)C1
InChIKey: MMPUJDYHSLZJHO-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 338.39, ALogP 3.4, HBA 4, HBD 1, PSA 74.13, QED 0.79
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2oc(SCC(=O)Nc3ccccc3F)nc2c1
InChIKey: XORSJDAGESXRSD-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 409.46, ALogP 2.95, HBA 6, HBD 1, PSA 92.51, QED 0.63
Compound (SMILES): O=C(CN1CCN(c2ccccn2)CC1)N(c1ccccc1)c1ccc2ccccc2c1
InChIKey: DKNHGLHDCHHTIL-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 422.53, ALogP 4.72, HBA 4, HBD 0, PSA 39.68, QED 0.47
Compound (SMILES): O=C(NCc1cccs1)Nc1cccs1
InChIKey: PLUQJMSGKXZBHK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 238.34, ALogP 3.13, HBA 3, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): O=C1ON=C(c2ccccc2)/C1=C\c1ccco1
InChIKey: XHXFSCFVKOCKSR-FMIVXFBMSA-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 239.23, ALogP 2.62, HBA 4, HBD 0, PSA 51.8, QED 0.6
Compound (SMILES): COc1cc(/C=C2/SC(Nc3ccc(O)cc3)=NC2=O)ccc1O
InChIKey: VRONASVIJLMDQP-OQLLNIDSSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 342.38, ALogP 3.19, HBA 6, HBD 3, PSA 91.15, QED 0.59
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(-c2cn3ccccc3n2)cc1
InChIKey: YICQPDUQYZTTLC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 301.37, ALogP 2.25, HBA 4, HBD 0, PSA 54.68, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(CCC(=O)O)ccc2-c2cccs2)cc1Cl
InChIKey: XWUNPYPSZNWCEB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 402.9, ALogP 4.83, HBA 4, HBD 2, PSA 71.33, QED 0.59
Compound (SMILES): O=C(/C=C/c1ccco1)NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1
InChIKey: YXOLMHKHPWNZJN-GQCTYLIASA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 391.88, ALogP 3.3, HBA 5, HBD 2, PSA 66.74, QED 0.62
Compound (SMILES): Cc1cccc(NC(=O)c2onc3c2CCCC3)n1
InChIKey: KDZWDYWSTFVLMY-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 257.29, ALogP 2.51, HBA 4, HBD 1, PSA 68.02, QED 0.9
Compound (SMILES): Cc1ccc(C2CC(c3ccc(Cl)cc3)=NNC2=O)cc1
InChIKey: BCRGADIVYUGOKJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 298.77, ALogP 3.66, HBA 2, HBD 1, PSA 41.46, QED 0.9
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1cccnc1NCCc1ccccc1
InChIKey: CGFSMNRSALVFLW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 385.39, ALogP 5.01, HBA 3, HBD 2, PSA 54.02, QED 0.63
Compound (SMILES): CN(C)c1ccc(C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: QQKZFAXPFFBJBQ-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 8626 nM (pChEMBL 5.059999942779541)
Descriptors: MW 377.42, ALogP 1.2, HBA 6, HBD 2, PSA 118.8, QED 0.73
Compound (SMILES): CCn1c2ccc(Cl)cc2c2nc3ccccc3nc21
InChIKey: NQVKNMMSJMBTSN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 281.75, ALogP 4.41, HBA 3, HBD 0, PSA 30.71, QED 0.52
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N(Cc1ccco1)c1ccc(O)cc1
InChIKey: ACQXRJPXLVSBIT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 362.21, ALogP 5.14, HBA 3, HBD 1, PSA 53.68, QED 0.7
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12
InChIKey: ODBRNZZJSYPIDI-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  5230 nM (pChEMBL 5.281000137329102)
Descriptors: MW 448.38, ALogP -0.2, HBA 11, HBD 8, PSA 201.28, QED 0.25
Compound (SMILES): COc1cc(NC(S)=NCCSc2ccc(C)cc2)cc(OC)c1
InChIKey: WEHJVNLQLSHZLQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 362.52, ALogP 4.5, HBA 4, HBD 2, PSA 42.85, QED 0.25
Compound (SMILES): Cc1ccccc1Nc1nc(-c2sc(NC(=O)c3cccc(Cl)c3)nc2C)cs1
InChIKey: YEHFGMYLZOMBNR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 440.98, ALogP 6.53, HBA 6, HBD 2, PSA 66.91, QED 0.37
Compound (SMILES): NC(=O)c1ccsc1NC(=O)CSc1ccccc1F
InChIKey: QCRYHXGNKYPRAR-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 310.38, ALogP 2.72, HBA 4, HBD 2, PSA 72.19, QED 0.83
Compound (SMILES): C=CCc1ccc(OCC(O)COCC)c(OC)c1
InChIKey: DMCMPDJEQZVXQN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 266.34, ALogP 2.2, HBA 4, HBD 1, PSA 47.92, QED 0.7
Compound (SMILES): CCc1nc(N2CCCCC2)c2oc3ccccc3c2n1.Cl
InChIKey: KHNUYEOWWDGRFN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 281.36, ALogP 3.93, HBA 4, HBD 0, PSA 42.16, QED 0.71
Compound (SMILES): O=C(NC(=S)NNC(=O)c1ccc(Cl)cc1Cl)c1cccnc1
InChIKey: ZMMQNEGRPHQCHH-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 369.23, ALogP 2.34, HBA 4, HBD 3, PSA 83.12, QED 0.56
Compound (SMILES): CCn1c(N)c(C(=O)Nc2ccccc2C(=O)OC)sc1=S
InChIKey: CUCSQWAVBHNDTG-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 337.43, ALogP 2.92, HBA 7, HBD 2, PSA 86.35, QED 0.66
Compound (SMILES): CCOC(=O)N1CCC(Nc2nc3ccccc3n3nnnc23)CC1
InChIKey: BJXTZJRYXWCOAG-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 341.38, ALogP 1.71, HBA 8, HBD 1, PSA 97.54, QED 0.77
Compound (SMILES): COc1ccc2sc3ccccc3c(=O)c2c1OC
InChIKey: LZAPWMRTQFPWQE-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 272.32, ALogP 3.43, HBA 4, HBD 0, PSA 35.53, QED 0.67