lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1c2ccccc2nnn1CSc1nccc(O)n1
InChIKey: KPIPVZPBLFGGNR-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 287.3, ALogP 1.04, HBA 8, HBD 1, PSA 93.79, QED 0.57
Compound (SMILES): C[C@@]12CCC=C[C@H]1[C@H](c1ccc(F)c(/C=C/c3ccccc3)c1)N(Cc1ccccc1)C2=O
InChIKey: KAHGIBROZIDIFE-URJHXMFISA-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 437.56, ALogP 7.05, HBA 1, HBD 0, PSA 20.31, QED 0.31
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2cc3ccccc3o2)cc1
InChIKey: ZBTPPOVWADKSEA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.32, ALogP 3.86, HBA 4, HBD 1, PSA 68.54, QED 0.74
Compound (SMILES): COc1ccc(/C=C2/C(=O)N(Cc3ccccc3)N=C2C)cc1
InChIKey: AZESONXFMWKZCC-LDADJPATSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 306.37, ALogP 3.5, HBA 3, HBD 0, PSA 41.9, QED 0.81
Compound (SMILES): Cc1ccc(C)c(Nc2c([N+](=O)[O-])cc(C(=O)N3CC(=O)Nc4ccccc43)cc2[N+](=O)[O-])c1
InChIKey: JCCZBWJDRBPVLZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 461.43, ALogP 4.46, HBA 7, HBD 2, PSA 147.72, QED 0.42
Compound (SMILES): COc1ccc2c(c1)CCc1c(C(=O)NCCCn3ccnc3)noc1-2
InChIKey: XCFRVASMUIEGJM-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 352.39, ALogP 2.47, HBA 6, HBD 1, PSA 82.18, QED 0.69
Compound (SMILES): N#Cc1nc(-c2cccs2)oc1NCc1ccc2c(c1)OCO2
InChIKey: BMYZDGLQRGNKEY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 325.35, ALogP 3.62, HBA 7, HBD 1, PSA 80.31, QED 0.79
Compound (SMILES): Cl.NC(Cc1cccc2nsnc12)C(=O)O
InChIKey: DFIODGCHCAEPDI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 223.26, ALogP 0.65, HBA 5, HBD 2, PSA 89.1, QED 0.8
Compound (SMILES): O=C(NCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: BPRBHHBMPFXFRQ-ZHZULCJRSA-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 519.58, ALogP 2.31, HBA 7, HBD 1, PSA 113.09, QED 0.56
Compound (SMILES): COc1cc(OC)cc(C(=O)Nn2cc(C(=O)Nc3ccccc3F)c3ccccc3c2=O)c1
InChIKey: ZJEMVKKICDKUTD-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 461.45, ALogP 3.79, HBA 6, HBD 2, PSA 98.66, QED 0.46
Compound (SMILES): CCOc1ncccc1C(=O)OC(C)C(=O)Nc1ccc(CC)cc1
InChIKey: GOIPKCPSTWLNBA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 342.4, ALogP 3.23, HBA 5, HBD 1, PSA 77.52, QED 0.78
Compound (SMILES): COc1cccc(NC(=O)Nc2nnc(N3C(C)CCCC3C)s2)c1
InChIKey: IANKZOHPMAZJIB-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 361.47, ALogP 3.96, HBA 6, HBD 2, PSA 79.38, QED 0.86
Compound (SMILES): CCC(C(=O)NCCCN1CCCCCC1)n1nc(C)c2sc3ccccc3c2c1=O
InChIKey: FCFIDGAJRPMDQP-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 440.61, ALogP 4.25, HBA 6, HBD 1, PSA 67.23, QED 0.56
Compound (SMILES): CCCCn1nc(C(=O)OCC(=O)Nc2sccc2C(N)=O)c2ccccc2c1=O
InChIKey: QKWIZIQOBWRLGW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 428.47, ALogP 2.15, HBA 8, HBD 2, PSA 133.38, QED 0.53
Compound (SMILES): COc1ccc(C)c2sc(NNC(=O)COc3ccccc3)nc12
InChIKey: MNDZKOPKVNSNSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 343.41, ALogP 3.14, HBA 6, HBD 2, PSA 72.48, QED 0.67
Compound (SMILES): C=CCn1c(SCC(=O)c2cc(C)n(C(C)COC)c2C)nc2sc(C)c(C)c2c1=O
InChIKey: KFVMFKAQMOZPKU-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 459.64, ALogP 4.86, HBA 8, HBD 0, PSA 66.12, QED 0.2
Compound (SMILES): N#CC1=C(N)OC2=C(C(=O)CCC2)C1C1C=CCCC1
InChIKey: RMXGMFFYIQHSGJ-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 270.33, ALogP 2.69, HBA 4, HBD 1, PSA 76.11, QED 0.74
Compound (SMILES): CCC(=O)Nc1nc(CC(=O)Nc2ccccc2OC)cs1
InChIKey: LZZJRVOJUKSPGW-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 319.39, ALogP 2.68, HBA 5, HBD 2, PSA 80.32, QED 0.86
Compound (SMILES): Cc1cccc(N2C(=O)C(O)=C(C(=O)c3cccs3)C2c2ccc(F)cc2)n1
InChIKey: FUDBLPJQNFDYPI-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 394.43, ALogP 4.37, HBA 5, HBD 1, PSA 70.5, QED 0.67
Compound (SMILES): CC(C)N(C(=O)CN(C#N)c1nc(N(C)C)nc(N(C)C)n1)c1ccccc1
InChIKey: UPNASVCQTRGWDO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 382.47, ALogP 1.73, HBA 8, HBD 0, PSA 92.49, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)C3CCCCC3)sc2c1
InChIKey: CNLPTLODQCIVBH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A - CLK1 Selectivity Assay Measured in Biochemical System Using Plate Reader - 2124-05_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 338.45, ALogP 3.22, HBA 5, HBD 1, PSA 76.13, QED 0.93
Compound (SMILES): O=C1CC(c2nc3ccccc3[nH]2)CN1c1cccc(C(F)(F)F)c1
InChIKey: QOGJWUSMSNNDBM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 345.32, ALogP 4.1, HBA 2, HBD 1, PSA 48.99, QED 0.76
Compound (SMILES): CCOC(=O)CSc1nc(-c2ccccc2)ns1
InChIKey: XEHREPKVUQHYLX-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 280.37, ALogP 2.86, HBA 6, HBD 0, PSA 52.08, QED 0.62
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)CN1CCCCC1CCO
InChIKey: IWLCLZPNLIMEAS-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 300.4, ALogP 2.9, HBA 3, HBD 2, PSA 56.33, QED 0.83
Compound (SMILES): CN(C(=O)c1c(Br)cnn1C)C12CC3CC(CC(C3)C1)C2
InChIKey: ZHQFLIUTXRRMIU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 352.28, ALogP 3.22, HBA 3, HBD 0, PSA 38.13, QED 0.82
Compound (SMILES): Cc1cc(OC(=O)c2ccco2)c2c(C)cc(=O)oc2c1
InChIKey: FLDPNZDDXLRGPI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 284.27, ALogP 3.22, HBA 5, HBD 0, PSA 69.65, QED 0.41
Compound (SMILES): COC(=O)CSc1cc([N+](=O)[O-])ccc1NC(=O)OC
InChIKey: NOOYUYODEJKREE-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 300.29, ALogP 2.04, HBA 7, HBD 1, PSA 107.77, QED 0.38
Compound (SMILES): COc1ccc(C(=O)COc2ccc3ccc(=O)oc3c2)cc1
InChIKey: DFBQSZNJTOCNPA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 310.31, ALogP 3.06, HBA 5, HBD 0, PSA 65.74, QED 0.54
Compound (SMILES): N#CC1=C(N)Oc2c(c(=O)sc3ccccc23)C1c1cccnc1
InChIKey: UZAJNUKWJKIJBU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 333.37, ALogP 2.87, HBA 6, HBD 1, PSA 89, QED 0.74
Compound (SMILES): CC(C)c1ccc(/C=C/C2=NNC(=O)CC2)cc1
InChIKey: WXUVHMUASUDVKR-VMPITWQZSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 242.32, ALogP 3.09, HBA 2, HBD 1, PSA 41.46, QED 0.87
Compound (SMILES): Cc1cc(OCCN2CCCCCC2)ccc1[N+](=O)[O-].O=C(O)C(=O)O
InChIKey: OYKHTYLBNIEGFW-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 278.35, ALogP 3.16, HBA 4, HBD 0, PSA 55.61, QED 0.61
Compound (SMILES): O=C(OC1CCOC1=O)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: ABGSZJVOSAGYQU-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 333.34, ALogP 3.37, HBA 5, HBD 0, PSA 65.49, QED 0.69
Compound (SMILES): COc1cc(C)ccc1OCCOc1c(C)cccc1Cl
InChIKey: IGNJAVMXMVAGPH-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 306.79, ALogP 4.42, HBA 3, HBD 0, PSA 27.69, QED 0.74
Compound (SMILES): CN(C(=O)c1ccccc1Cl)C1CCCCC1
InChIKey: HFBMDIULZYYHMK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 251.76, ALogP 3.74, HBA 1, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): COc1ccc(CCNC(=O)CCNS(=O)(=O)c2cccc3nonc23)cc1OC
InChIKey: OHFDEVGHLCZMQB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 434.47, ALogP 1.27, HBA 8, HBD 2, PSA 132.65, QED 0.49
Compound (SMILES): O=C(Oc1ccc(-c2cnc3ccccc3n2)cc1)c1ccco1
InChIKey: PEIFECWXZPNDFG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 316.32, ALogP 4.11, HBA 5, HBD 0, PSA 65.22, QED 0.42
Compound (SMILES): Cc1ccc(Nc2nc3ccccc3nc2-n2nc(C)cc2C)cc1
InChIKey: NOPDLSDYTCYBKX-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 329.41, ALogP 4.48, HBA 5, HBD 1, PSA 55.63, QED 0.6
Compound (SMILES): CC1CCN(C(=O)Cn2nnc(-c3ccc([N+](=O)[O-])cc3)n2)CC1
InChIKey: BIQVUUUAAIGQJJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 330.35, ALogP 1.51, HBA 7, HBD 0, PSA 107.05, QED 0.62
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)Nc2ccc(F)cc2)n1Cc1ccccc1
InChIKey: XESDWXGTGBLLFJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 422.49, ALogP 4.76, HBA 6, HBD 1, PSA 72.95, QED 0.43
Compound (SMILES): Cc1sc2ncnc(OCC(=O)NC(C)C)c2c1C
InChIKey: FSHQEIUVAMAEJK-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 279.37, ALogP 2.21, HBA 5, HBD 1, PSA 64.11, QED 0.93
Compound (SMILES): COc1ccccc1NC(=O)C(=O)N1CCCC1
InChIKey: QYQVBGWDHQUXNU-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 248.28, ALogP 1.26, HBA 3, HBD 1, PSA 58.64, QED 0.8
Compound (SMILES): NC(=O)c1nsc(C(=O)N(CCc2ccccc2)C(C(=O)NC2CCCC2)c2ccco2)c1N
InChIKey: LPFYFMAKPMJHLZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 481.58, ALogP 2.9, HBA 7, HBD 3, PSA 144.55, QED 0.43
Compound (SMILES): CCCc1cc(C(=O)N2CCC(N3CCC(C(=O)NC(C)C)CC3)CC2)n(C)n1
InChIKey: KLLLLBWBZTVHRN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 403.57, ALogP 2.21, HBA 5, HBD 1, PSA 70.47, QED 0.79
Compound (SMILES): O=C1CCCC/C1=C\Nc1ccc(C(=O)O)c(O)c1
InChIKey: DVPPHAOQOUZKKJ-CMDGGOBGSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 261.28, ALogP 2.53, HBA 4, HBD 3, PSA 86.63, QED 0.73
Compound (SMILES): CCCOc1ccc(N2C(=O)CC(N(Cc3ccc(OC)cc3)C(S)=Nc3ccccc3)C2=O)cc1
InChIKey: LSOBDWJZTKLCPB-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 503.62, ALogP 5.24, HBA 5, HBD 1, PSA 71.44, QED 0.19
Compound (SMILES): O=C(Nc1nnc(-c2ccccc2F)s1)c1cccnc1
InChIKey: FJYRYJPXIMRCCF-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 300.32, ALogP 2.99, HBA 5, HBD 1, PSA 67.77, QED 0.81
Compound (SMILES): Cc1ccc(C[S+]([O-])Cc2ccc(C(=O)NC3CCC(C)CC3)o2)cc1
InChIKey: CBWYGQSUKNAWFJ-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 373.52, ALogP 4.35, HBA 3, HBD 1, PSA 65.3, QED 0.77
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(O)cc2)cc1
InChIKey: VXHUUSKYUDVHOS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 264.3, ALogP 2.23, HBA 4, HBD 1, PSA 63.6, QED 0.92
Compound (SMILES): COc1ccc2nc(SCC(=O)NC3CC3)c(C#N)cc2c1
InChIKey: AENDFMQBGMCAAJ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 313.38, ALogP 2.49, HBA 5, HBD 1, PSA 75.01, QED 0.86
Compound (SMILES): COc1cc2nc3c4ccccc4n(CC#N)c3nc2cc1OC
InChIKey: WRZLTOHGWGQBQS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 318.34, ALogP 3.28, HBA 6, HBD 0, PSA 72.96, QED 0.58
Compound (SMILES): O=c1oc2ccccc2cc1-c1cn(-c2ccccc2)c(S)n1
InChIKey: PQLXBUALUZFSAJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 320.37, ALogP 3.93, HBA 5, HBD 1, PSA 48.03, QED 0.45
Compound (SMILES): Cc1cccc(N2CCN(C(=O)CSCc3c(C)noc3C)CC2)c1C
InChIKey: UOYXGXJBTVISCR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 373.52, ALogP 3.49, HBA 5, HBD 0, PSA 49.58, QED 0.8
Compound (SMILES): Cc1cc(CN(C)Cc2cn(C)nc2-c2ccc(Oc3ccccc3)cc2)on1
InChIKey: CZTIAOZPMDODOE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 388.47, ALogP 4.81, HBA 6, HBD 0, PSA 56.32, QED 0.45
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc3c(c2)N=C(C)c2cc(Cl)ccc2S3)CC1
InChIKey: FXBWFCIAUDVWIG-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 443.96, ALogP 4.86, HBA 5, HBD 0, PSA 62.21, QED 0.66
Compound (SMILES): O=C(Nc1nc2ccccc2s1)C1COc2ccccc2O1
InChIKey: RWZAIHHFBKOVIK-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 312.35, ALogP 3.07, HBA 5, HBD 1, PSA 60.45, QED 0.79
Compound (SMILES): COc1ccc(-n2nnnc2SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: GEPRHKZUNGPEHH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 442.46, ALogP 1.88, HBA 10, HBD 2, PSA 129.49, QED 0.55
Compound (SMILES): COc1ccc(-n2c(-c3ccc(F)cc3)cnc2SCC(=O)NCc2ccco2)cc1
InChIKey: QMHJOMAVDKSCRM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 437.5, ALogP 4.69, HBA 6, HBD 1, PSA 69.29, QED 0.41
Compound (SMILES): Cc1ccc2nc(O)c(C=C3C(=O)NC(=O)NC3=O)cc2c1
InChIKey: ILJUOPDTYBNOCY-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 297.27, ALogP 1, HBA 5, HBD 3, PSA 108.39, QED 0.54
Compound (SMILES): CCN(CC(=O)Nc1ccccc1Br)Cc1nc(O)c2ccccc2n1
InChIKey: LWKHHZFSSCNUNZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 415.29, ALogP 3.56, HBA 5, HBD 2, PSA 78.35, QED 0.64
Compound (SMILES): Cc1cc(C)nc(Nc2ccc(C(=O)O)cc2)n1.Cl
InChIKey: HVGMYBLACVSIAS-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 243.27, ALogP 2.54, HBA 4, HBD 2, PSA 75.11, QED 0.87
Compound (SMILES): CCNC(=O)c1sc(=S)n(CC)c1N
InChIKey: JLQFLBFJAQCRIZ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 231.35, ALogP 1.63, HBA 5, HBD 2, PSA 60.05, QED 0.78
Compound (SMILES): CCOc1ccc(C(=O)Nc2cccc(-c3ccc4nncn4n3)c2)cc1
InChIKey: GDRWIGLGYQGGSD-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 359.39, ALogP 3.44, HBA 6, HBD 1, PSA 81.41, QED 0.59
Compound (SMILES): CCOC(=O)C1CCN(c2c([N+](=O)[O-])c(C(Cl)Cl)nn2-c2ccccc2)CC1
InChIKey: HBJGCEPXRXMACN-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 8969.42 nM (pChEMBL 5.050000190734863)
Descriptors: MW 427.29, ALogP 4.04, HBA 7, HBD 0, PSA 90.5, QED 0.3
Compound (SMILES): COc1ccccc1-c1nc(C#N)c(N2CCN(c3ccccc3)CC2)o1
InChIKey: ZHXAAIPSGHPYMM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 360.42, ALogP 3.55, HBA 6, HBD 0, PSA 65.53, QED 0.71
Compound (SMILES): N#CC1=C(Nc2ccccc2)SC=C(c2ccc(Br)cc2)N=C1N1CCOCC1
InChIKey: GDJWPEGMOXECJV-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 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 467.39, ALogP 5.07, HBA 6, HBD 1, PSA 60.65, QED 0.68
Compound (SMILES): O=C(CCN1C(=O)/C(=C\c2ccccc2Cl)SC1=S)N1CCN(c2ccccc2)CC1
InChIKey: IPGUESVFTCREPO-CAPFRKAQSA-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 472.04, ALogP 4.28, HBA 5, HBD 0, PSA 43.86, QED 0.48
Compound (SMILES): Cc1ccc(C2(C)NC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1
InChIKey: LPSYBSOWEBYFIX-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 381.39, ALogP 2.13, HBA 5, HBD 2, PSA 96.97, QED 0.79
Compound (SMILES): O=C(O)c1ccc(-n2c(S)nnc2-c2ccccc2)cc1
InChIKey: SCJPVOFALDDQAU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 297.34, ALogP 2.92, HBA 5, HBD 2, PSA 68.01, QED 0.73
Compound (SMILES): CN1CCN(c2ccc([N+](=O)[O-])cc2C(=O)Nc2ccccc2)CC1
InChIKey: AFSFGWPLSYGHCA-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 340.38, ALogP 2.6, HBA 5, HBD 1, PSA 78.72, QED 0.68
Compound (SMILES): CCOC(=O)N1CCC(N2Cc3cccc(C(=O)Nc4cc(F)ccc4F)c3C2=O)CC1
InChIKey: LLJPDYJEDRUOIF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 443.45, ALogP 3.79, HBA 4, HBD 1, PSA 78.95, QED 0.78
Compound (SMILES): Cc1cccc(NC(S)=NNC(=O)CCn2cc(C)cn2)c1
InChIKey: XZZJUOFEWOMQJO-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 317.42, ALogP 2.32, HBA 4, HBD 3, PSA 71.31, QED 0.34
Compound (SMILES): O=C(/C=C/Sc1ccccc1)c1ccccc1
InChIKey: YHNYIPDEVMPDFI-VAWYXSNFSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 240.33, ALogP 4.18, HBA 2, HBD 0, PSA 17.07, QED 0.45
Compound (SMILES): CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)CCC3)c1
InChIKey: UQHJJBABYRQGJZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 440.95, ALogP 4.91, HBA 3, HBD 1, PSA 66.48, QED 0.61
Compound (SMILES): CCN(CC)c1ccc(NC(=O)COC(=O)C23CCC(=O)N2c2ccccc2S3)cc1
InChIKey: RGGSGZGFAUHMRW-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 439.54, ALogP 3.64, HBA 6, HBD 1, PSA 78.95, QED 0.66
Compound (SMILES): CCOC(=O)c1cccnc1SCC(=O)N(C)c1ccccc1
InChIKey: UIEXSMKJLDKXCP-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 330.41, ALogP 3.01, HBA 5, HBD 0, PSA 59.5, QED 0.6
Compound (SMILES): O=S(=O)(c1ccc(N=C(S)Nc2ccc(OC(F)F)cc2)cc1)N1CCOCC1
InChIKey: YHNBEBQABZWPBB-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 443.5, ALogP 3.34, HBA 5, HBD 2, PSA 80.23, QED 0.41
Compound (SMILES): Cc1cccc(C)c1-n1cccc1/C=C1\SC(=S)N(c2cccc(C(=O)O)c2)C1=O
InChIKey: GYERWAQYRZSXRC-UYRXBGFRSA-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 434.54, ALogP 5.2, HBA 5, HBD 1, PSA 62.54, QED 0.45
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C12CN(Cc3ccccc3)CC1C(c1cccc([N+](=O)[O-])c1)=NO2
InChIKey: NEKFFTDGRGZXKK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 592.5, ALogP 5.55, HBA 6, HBD 1, PSA 97.07, QED 0.22
Compound (SMILES): Cc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2nnc(C)s2)cc1
InChIKey: ZXAIDFVMOCWVLE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 439.57, ALogP 3.4, HBA 9, HBD 1, PSA 90.52, QED 0.44
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1ccc(OCC(=O)NCc2ccco2)cc1
InChIKey: PJVJXWBVITZKRE-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 400.46, ALogP 3.08, HBA 5, HBD 2, PSA 97.64, QED 0.61
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccn2)CC1
InChIKey: NXXBHIKYFWORGO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.86, ALogP 3.24, HBA 4, HBD 0, PSA 45.67, QED 0.84
Compound (SMILES): CCC(C)C(=O)Nc1nc(C)c(-c2csc(Nc3cc(Cl)ccc3OC)n2)s1
InChIKey: CBDGQHZIRPOZGM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 436.99, ALogP 5.97, HBA 7, HBD 2, PSA 76.14, QED 0.48
Compound (SMILES): c1cnc(SCCOc2ccc3c(c2)CCC3)nc1
InChIKey: WNSGATTXBVQSAK-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 272.37, ALogP 3.14, HBA 4, HBD 0, PSA 35.01, QED 0.48
Compound (SMILES): N#Cc1ccc(CSc2nnc(-c3ccncc3)o2)cc1
InChIKey: AUMUTOWDQNHFLE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human recombinant GSK3alpha
Measurement: IC50 = 7379 nM (pChEMBL 5.130000114440918)
Descriptors: MW 294.34, ALogP 3.3, HBA 6, HBD 0, PSA 75.6, QED 0.69
Compound (SMILES): CC(=O)c1ccc(NC(=O)NNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: HGYCGLNGAFWPDB-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 378.37, ALogP 1.81, HBA 6, HBD 3, PSA 147.51, QED 0.4
Compound (SMILES): CCOC(=O)c1cnc(SC)nc1Oc1cccc(NS(=O)(=O)c2ccc(C)cc2)c1
InChIKey: GWLRNUFWTQXMFE-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 459.55, ALogP 4.28, HBA 8, HBD 1, PSA 107.48, QED 0.3
Compound (SMILES): O=C(CN1C(=O)C2C3CC(C(Br)C3Br)C2C1=O)Nc1ccccc1
InChIKey: SQHURBPTCDKMOV-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 456.13, ALogP 2.4, HBA 3, HBD 1, PSA 66.48, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCSc2ccccc2)cc1[N+](=O)[O-]
InChIKey: UISUHBZCADRWOI-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 352.44, ALogP 2.97, HBA 5, HBD 1, PSA 89.31, QED 0.36
Compound (SMILES): COc1ccc(/C=C/c2c([N+](=O)[O-])c(=O)n(C)c(=O)n2C)c(OC)c1
InChIKey: RNMVSJNCZDXYAC-SOFGYWHQSA-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 347.33, ALogP 1.18, HBA 8, HBD 0, PSA 105.6, QED 0.59
Compound (SMILES): CCCC(=O)OCCNc1cc(Sc2nc3ccccc3[nH]2)c2nonc2c1[N+](=O)[O-]
InChIKey: ZYVXYXANIFTTCA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 442.46, ALogP 3.91, HBA 10, HBD 2, PSA 149.07, QED 0.17
Compound (SMILES): CN1C(=O)CSc2ccc(NC(=O)NCc3ccco3)cc21
InChIKey: YNGHPVFDISAFAX-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 317.37, ALogP 2.67, HBA 4, HBD 2, PSA 74.58, QED 0.91
Compound (SMILES): CC1CC1c1ccc(/C=C(\C#N)C(=O)Nc2cccc(Cl)c2Cl)o1
InChIKey: IUWVCFYKOLSVKV-DHZHZOJOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 361.23, ALogP 5.26, HBA 3, HBD 1, PSA 66.03, QED 0.6
Compound (SMILES): CCC1SC(NC(=O)NC2CCCCC2)=NC1=O
InChIKey: AKRVBAUTOWDDIN-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 269.37, ALogP 2.03, HBA 3, HBD 2, PSA 70.56, QED 0.81
Compound (SMILES): CCOC(=O)c1sc(NC(=O)/C=C/c2cnn(C)c2C)c(C(=O)OC(C)C)c1C
InChIKey: SZBCJUOOURRSEM-CMDGGOBGSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 419.5, ALogP 3.49, HBA 8, HBD 1, PSA 99.52, QED 0.54
Compound (SMILES): CCCn1c(S)nnc1C(C)NC(=O)c1ccccc1
InChIKey: ZZJXTTFLNMOXMH-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 290.39, ALogP 2.47, HBA 5, HBD 2, PSA 59.81, QED 0.83