lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)c1c(S)nc(-c2ccccc2)nc1N1CCN(C)CC1
InChIKey: RDYCBSJCRLVAHI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 328.44, ALogP 2.39, HBA 6, HBD 1, PSA 49.33, QED 0.53
Compound (SMILES): O=C1c2ccccc2NC(c2c[nH]nc2-c2ccccc2)N1O
InChIKey: RQFGMMDOEYXKTC-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 306.32, ALogP 3.03, HBA 4, HBD 3, PSA 81.25, QED 0.64
Compound (SMILES): O=C(CSc1nnc(NC(=O)c2ccc(F)cc2)s1)NC1CC1
InChIKey: ANYRJVUYHIRRBG-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 352.42, ALogP 2.3, HBA 6, HBD 2, PSA 83.98, QED 0.62
Compound (SMILES): Cc1cc(C2=NN=C(Nc3ccccc3)SC2)c(C)n1C
InChIKey: VPKQZDQIXQRTNN-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 298.42, ALogP 3.56, HBA 5, HBD 1, PSA 41.68, QED 0.92
Compound (SMILES): Cc1ccc2[nH]c(Cc3ccc(N)cc3)nc2c1.Cl
InChIKey: HZQYRPAOALICFX-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 237.31, ALogP 3.04, HBA 2, HBD 2, PSA 54.7, QED 0.67
Compound (SMILES): CCC(Sc1nc2nnc(C)c-2c(N)n1-c1cc(Cl)ccc1C)C(=O)N1CCOCC1
InChIKey: DPURPVXZWSHLKM-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 460.99, ALogP 3.35, HBA 8, HBD 1, PSA 99.16, QED 0.46
Compound (SMILES): COc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc(OC)c1OC
InChIKey: QOCUGTGZUFXOOY-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 438.48, ALogP 2, HBA 6, HBD 0, PSA 85.38, QED 0.69
Compound (SMILES): COCCCNC(=O)c1sc2ncnc(N3CCc4ccccc4C3)c2c1C
InChIKey: GZPQDJZOGQBBHB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 396.52, ALogP 3.33, HBA 6, HBD 1, PSA 67.35, QED 0.65
Compound (SMILES): CC(C)C1Oc2ccccc2N(CC(=O)N(Cc2ccncc2)Cc2ccco2)C1=O
InChIKey: MJNIDQNCVPHZNY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 419.48, ALogP 3.65, HBA 5, HBD 0, PSA 75.88, QED 0.58
Compound (SMILES): Cn1c(=O)cc(OCC(=O)N2CCN(C3CCCCC3)CC2)c2ccccc21
InChIKey: DHDBDXJQEFLPAV-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 383.49, ALogP 2.39, HBA 5, HBD 0, PSA 54.78, QED 0.81
Compound (SMILES): Cc1ccc(OCC(=O)N2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)cc1
InChIKey: GHXWNMJJHJWBOD-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 399.47, ALogP 1.67, HBA 5, HBD 0, PSA 79.28, QED 0.78
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)N1CCNCC1
InChIKey: OJWPAXRMRPPQBG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 276.36, ALogP 1.43, HBA 3, HBD 1, PSA 49.41, QED 0.9
Compound (SMILES): O=S(=O)(c1ccc(Cl)c(N=C(S)Nc2cccc(O)c2)c1)N1CCOCC1
InChIKey: MEFFQQLLAJSKJP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 427.94, ALogP 3.1, HBA 5, HBD 3, PSA 91.23, QED 0.4
Compound (SMILES): O=c1cc(-c2ccccc2Cl)oc2ccc([N+](=O)[O-])c(O)c12
InChIKey: TXSIWBDMPGEZMX-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 317.68, ALogP 3.73, HBA 5, HBD 1, PSA 93.58, QED 0.57
Compound (SMILES): CNC(=O)Nc1ccc2nc(C)oc2c1
InChIKey: RYDBLBQQKQBVJV-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 205.22, ALogP 1.89, HBA 3, HBD 2, PSA 67.16, QED 0.75
Compound (SMILES): COCCN(Cc1cc2cc3c(cc2nc1Cl)OCO3)C(=O)c1cccc(C)c1
InChIKey: JXFIMSYXEGSAFM-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 412.87, ALogP 4.21, HBA 5, HBD 0, PSA 60.89, QED 0.57
Compound (SMILES): CCn1c(Cc2c(C)[nH]c3ccccc23)nnc1SCC(=O)NCc1ccccc1
InChIKey: RRROICAHRPNCQW-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 419.55, ALogP 4.09, HBA 5, HBD 2, PSA 75.6, QED 0.42
Compound (SMILES): N#CC1=C(N)Oc2cc(O)ccc2C1c1ccncc1
InChIKey: CWSUWMTVRHUOEW-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 265.27, ALogP 2.01, HBA 5, HBD 2, PSA 92.16, QED 0.82
Compound (SMILES): C=CCn1c(SCc2ccccc2F)nc2cc(C(=O)O)ccc2c1=O
InChIKey: AVNDNIWCBOXUDQ-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 370.41, ALogP 3.71, HBA 5, HBD 1, PSA 72.19, QED 0.41
Compound (SMILES): Cc1cc(/C=C2\NC(=S)NC2=O)c(C)n1-c1cccnc1
InChIKey: ZDCUOFZHNVJESK-QPEQYQDCSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 298.37, ALogP 1.83, HBA 4, HBD 2, PSA 58.95, QED 0.66
Compound (SMILES): CC(c1ccccc1)N1C(=O)C2C3C=CC(C4CC34)C2C1=O
InChIKey: SZNBRPRZLSIWNS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 293.37, ALogP 2.8, HBA 2, HBD 0, PSA 37.38, QED 0.62
Compound (SMILES): NC(=O)C1CCN(C(=O)c2ccc3c(=O)n(Cc4ccco4)c(SCC(=O)c4ccc(F)cc4)nc3c2)CC1
InChIKey: LKKVZZOQGCDSHQ-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 548.6, ALogP 3.49, HBA 8, HBD 1, PSA 128.5, QED 0.2
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)N2CCCC2)CC1
InChIKey: CUIIAAKXSRNPEY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 399.94, ALogP 2.05, HBA 3, HBD 1, PSA 69.72, QED 0.8
Compound (SMILES): COc1cc(C2NC(=O)NC(C)=C2C(=O)OC(C)C)ccc1OC(=O)c1ccco1
InChIKey: XXQJISKGAOWPQR-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 414.41, ALogP 3.09, HBA 7, HBD 2, PSA 116.1, QED 0.55
Compound (SMILES): COC(=O)C1CCN(C(=O)COC(=O)c2[nH]nc3ccccc23)CC1
InChIKey: TWHKOVAHESXCKC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 345.36, ALogP 1.13, HBA 6, HBD 1, PSA 101.59, QED 0.83
Compound (SMILES): COc1ccc(NC(=O)Cn2nc(Cc3cccnc3)c3ccccc3c2=O)cc1OC
InChIKey: SVZOZBNIYCCFEK-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 430.46, ALogP 3.04, HBA 7, HBD 1, PSA 95.34, QED 0.48
Compound (SMILES): Cl.O=C(Nc1ncc([N+](=O)[O-])s1)c1cccs1
InChIKey: MOMYNTLFJILYDI-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 255.28, ALogP 2.37, HBA 6, HBD 1, PSA 85.13, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(OCC(O)CN2C(C)CCCC2C)cc1.Cl
InChIKey: JNOWUEGBIGBOKH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 320.43, ALogP 2.65, HBA 4, HBD 2, PSA 61.8, QED 0.85
Compound (SMILES): CCOC(=O)c1ccoc1CSCc1ccc(C(=O)OC)o1
InChIKey: GUIKXOLCACFUBW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 324.35, ALogP 3.27, HBA 7, HBD 0, PSA 78.88, QED 0.72
Compound (SMILES): COc1ccccc1N(CC(=O)N(CC(C)C)CC(C)C)S(=O)(=O)c1cccs1
InChIKey: SWDIGEICLVYIJC-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 438.62, ALogP 4.09, HBA 5, HBD 0, PSA 66.92, QED 0.56
Compound (SMILES): CCOc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)c(OCC)c1
InChIKey: UZFUKAFBHUUPDB-UHFFFAOYSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 342.42, ALogP 2.7, HBA 7, HBD 2, PSA 118.08, QED 0.84
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=O)c4ccncc4)ccc3n2)CC1
InChIKey: PGMOKIBAAJIYPX-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 375.48, ALogP 3.33, HBA 5, HBD 1, PSA 61.36, QED 0.76
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)CNC(=O)c1ccc(OCC)cc1
InChIKey: SWQFGEOWLKYNMY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 430.46, ALogP 2.36, HBA 7, HBD 2, PSA 123.79, QED 0.44
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cnccn1
InChIKey: NQHFHFYENWVAMG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 248.67, ALogP 2.77, HBA 3, HBD 2, PSA 66.91, QED 0.86
Compound (SMILES): COc1cc2nc(C3CC3)n(NC(=O)c3ccc(F)cc3)c(=O)c2cc1OC
InChIKey: ZKHBECMTFMLSQW-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 383.38, ALogP 2.81, HBA 6, HBD 1, PSA 82.45, QED 0.73
Compound (SMILES): O=C(CSc1ccccn1)Nc1ccc2ccccc2c1
InChIKey: KYBBLWAQUBGHLY-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 294.38, ALogP 3.97, HBA 3, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): CN(C(=S)SC/C(O)=C(\C#N)c1nc2ccccc2[nH]1)C1CCCCC1
InChIKey: HJWRBRYEHDMZIB-VKAVYKQESA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 386.55, ALogP 4.64, HBA 5, HBD 2, PSA 75.94, QED 0.45
Compound (SMILES): Cc1ccc(C2=Nc3c(c(=O)[nH]c(=O)n3-c3ccc(F)cc3)C(C(F)(F)F)(C(F)(F)F)N2)cc1
InChIKey: UVWNKIZDVOMCKS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 486.35, ALogP 3.97, HBA 5, HBD 2, PSA 79.25, QED 0.54
Compound (SMILES): Cc1ccc(NC(=O)N2CCC(NC(=O)c3ccccc3C)CC2)cc1
InChIKey: GJACQZJQFXJJLT-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 351.45, ALogP 3.73, HBA 2, HBD 2, PSA 61.44, QED 0.89
Compound (SMILES): CCCCN(Cc1cc2ccccc2nc1O)C(=O)c1ccccn1
InChIKey: HXEITUCGWRCNCS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 335.41, ALogP 3.78, HBA 4, HBD 1, PSA 66.32, QED 0.74
Compound (SMILES): CC1(C)CC2CC(C)(CN2C(=O)COC(=O)c2cc(Cl)cc(Cl)c2N)C1
InChIKey: FULXVPIUTXANTP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 399.32, ALogP 4.16, HBA 4, HBD 1, PSA 72.63, QED 0.61
Compound (SMILES): CCc1ccccc1N(CC(=O)NC(C)(C)CC)C(=O)CCC(=O)Nc1nccs1
InChIKey: QHTUCVODYJGXST-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 430.57, ALogP 3.76, HBA 5, HBD 2, PSA 91.4, QED 0.6
Compound (SMILES): O=C(c1ccco1)N1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1
InChIKey: MIVLAVCVJVWBJV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 402.52, ALogP 3.47, HBA 4, HBD 0, PSA 70.83, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)COc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIKey: KLOJMJJTYCVLHK-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 378.77, ALogP 3.12, HBA 6, HBD 1, PSA 107.77, QED 0.45
Compound (SMILES): CCCc1nc2oc3c(NCC(C)O)ncnc3c2c2c1CCCC2
InChIKey: XFSGVVVDUYNIOL-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 340.43, ALogP 3.4, HBA 6, HBD 2, PSA 84.07, QED 0.74
Compound (SMILES): CCCS(=O)(=O)N1CCc2cc(OC)c(OC)cc2C1
InChIKey: ARYYDMHTLRADSX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 299.39, ALogP 1.8, HBA 4, HBD 0, PSA 55.84, QED 0.83
Compound (SMILES): O=C(CCl)Nc1cccc(Oc2ccccc2)c1
InChIKey: DKHUVPFSHILVQW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 261.71, ALogP 3.66, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc(Br)cc1)N1CCN(c2ccccc2Cl)CC1
InChIKey: PFQLHSPJUGJLQH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 471.8, ALogP 3.62, HBA 4, HBD 0, PSA 57.69, QED 0.67
Compound (SMILES): CCOc1ccc(-c2c(=O)n(OCc3ccc([N+](=O)[O-])cc3)c3ccccc3[n+]2[O-])cc1
InChIKey: KMTLJRVAEHGFMD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 433.42, ALogP 3.24, HBA 7, HBD 0, PSA 110.54, QED 0.19
Compound (SMILES): CCCCCC(C)n1[nH]c(=O)c2c(C)cc(C)nc21
InChIKey: SBSATEQMPCDNCN-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 261.37, ALogP 3.48, HBA 3, HBD 1, PSA 50.68, QED 0.84
Compound (SMILES): CC1(c2ccc(NC(=O)c3ccccc3F)cc2)CC1(Cl)Cl
InChIKey: SGMFJXKDCPGPCN-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 338.21, ALogP 4.91, HBA 1, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nc(N)cc(N)n1
InChIKey: YQDQWQNGHJURHC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 429.53, ALogP 3.28, HBA 9, HBD 3, PSA 133.22, QED 0.3
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3cc4c(-c5ccc(Cl)cc5)nn(C)c4s3)CC2)cc1
InChIKey: MOBCIFFGKOHBKZ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 466.99, ALogP 4.93, HBA 6, HBD 0, PSA 50.6, QED 0.43
Compound (SMILES): COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)c1ccc2c(c1)OCO2
InChIKey: VRTZCBRSBUCIKR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 368.35, ALogP 2.94, HBA 6, HBD 2, PSA 98.88, QED 0.69
Compound (SMILES): CN(CC(=O)Nc1ccccc1-c1ccccc1)Cc1ccccc1Cl
InChIKey: BMIAAHIXVVLKKX-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 364.88, ALogP 5.08, HBA 2, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): O=C(CSc1ccc(-c2ccccc2)nn1)c1ccccc1
InChIKey: AZMITAQWUHSOLA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 306.39, ALogP 4.12, HBA 4, HBD 0, PSA 42.85, QED 0.53
Compound (SMILES): Cc1cccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1
InChIKey: YLEAUZRUDYETMU-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 338.41, ALogP 2.68, HBA 4, HBD 0, PSA 42.01, QED 0.86
Compound (SMILES): O=C(CSc1ccc(F)cc1)Nc1ccc(C2SCCS2)cc1
InChIKey: VCUBOXISNHDJPA-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 365.52, ALogP 5.04, HBA 4, HBD 1, PSA 29.1, QED 0.75
Compound (SMILES): COc1cc(OC)c(OC)cc1CN1CCCC(C(=O)c2ccccc2SC)C1
InChIKey: MZPISNDHKBGTTJ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 415.56, ALogP 4.53, HBA 6, HBD 0, PSA 48, QED 0.47
Compound (SMILES): Cc1nc(Nc2cccc(C(C)O)c2)c2nnn(Cc3ccccc3F)c2n1
InChIKey: WTSHBLKPVMMQKX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 378.41, ALogP 3.51, HBA 7, HBD 2, PSA 88.75, QED 0.55
Compound (SMILES): COc1cc(C)ccc1OCCOCCN(C)Cc1ccccc1.O=C(O)C(=O)O
InChIKey: GCXQTNUKMCFNRV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 329.44, ALogP 3.53, HBA 4, HBD 0, PSA 30.93, QED 0.62
Compound (SMILES): O=S(=O)(NCCc1cn2ccccc2n1)c1ccc2c(c1)CCCC2
InChIKey: WHVQDXVQGDJELH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 355.46, ALogP 2.73, HBA 4, HBD 1, PSA 63.47, QED 0.77
Compound (SMILES): COc1ccc(-n2c(C)cc(C)c(C(C)=O)c2=S)cc1
InChIKey: BBHARKCSQVBPOT-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 287.38, ALogP 4.03, HBA 4, HBD 0, PSA 31.23, QED 0.63
Compound (SMILES): Cc1ccccc1NC(=S)NC(=O)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: AQIZMZUKERFYOV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 397.5, ALogP 5.34, HBA 3, HBD 2, PSA 54.02, QED 0.46
Compound (SMILES): OCC1(CCc2ccccc2)CCN(Cc2cc(Cl)ccc2O)CC1
InChIKey: XXOUKAQMQKDUCV-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  9438.7 nM (pChEMBL 5.025000095367432)
Descriptors: MW 359.9, ALogP 4.25, HBA 3, HBD 2, PSA 43.7, QED 0.81
Compound (SMILES): COc1ccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2c(C)nn(C)c2C)cc1
InChIKey: SXXXIEIYMIJFQE-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 486.55, ALogP 2.65, HBA 8, HBD 1, PSA 111.99, QED 0.55
Compound (SMILES): CCOCCCNCc1ccc(OCc2ccc(F)cc2)c(OC)c1.Cl
InChIKey: LMMBOVYAERHQMX-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 347.43, ALogP 3.93, HBA 4, HBD 1, PSA 39.72, QED 0.63
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)nnn1-c1nc(OC)nc(N2CCOCC2)n1
InChIKey: IRJOBXRYLBNAKM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 411.42, ALogP 1.14, HBA 11, HBD 0, PSA 117.38, QED 0.55
Compound (SMILES): Cc1cc(NC(=O)c2noc3c2CCCCC3)nn1Cc1ccc(Cl)cc1
InChIKey: UDZVQSGWNMDOTD-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 384.87, ALogP 4.4, HBA 5, HBD 1, PSA 72.95, QED 0.68
Compound (SMILES): O=c1c2c3nc4ccccc4nc3n(Cc3ccccc3)c2ncn1Cc1ccco1
InChIKey: XVFWCJGBIXHIPN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 407.43, ALogP 3.98, HBA 7, HBD 0, PSA 78.74, QED 0.44
Compound (SMILES): O=C(CN1CCCCCC1)Nc1ccccc1Cl
InChIKey: ZBUKTGHPKNYHGA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 266.77, ALogP 3.15, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): COc1ccc(C(CCN2CCOCC2)c2c(OC)cc(OC)c3c(C)cc(=O)oc23)cc1
InChIKey: MCDMHGWPNPQULY-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 453.54, ALogP 3.98, HBA 7, HBD 0, PSA 70.37, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)c2nnn(Cc3ccc(SC)cc3)c2N)c(OC)c1
InChIKey: AYWXKYXYRGUMLT-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 399.48, ALogP 2.9, HBA 8, HBD 2, PSA 104.29, QED 0.59
Compound (SMILES): CCCc1nc2ccccc2c(C(=O)OC(C)C(=O)NCc2ccc3c(c2)OCO3)c1CC
InChIKey: FVHWJTYITZEMJO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 448.52, ALogP 4.34, HBA 6, HBD 1, PSA 86.75, QED 0.52
Compound (SMILES): NC(=O)c1c(NC(=O)COC(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)sc2c1CCCC2
InChIKey: IAPKHIUXQCQXMW-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 513.6, ALogP 3.32, HBA 7, HBD 3, PSA 144.66, QED 0.39
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NC(C(=O)O)C(C)O)cc1
InChIKey: ZHGRWRHFXFHHCV-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 316.34, ALogP -0.24, HBA 5, HBD 4, PSA 132.8, QED 0.57
Compound (SMILES): CC(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccccc1
InChIKey: AEEDLQPEGVNOCF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 390.47, ALogP 1.36, HBA 8, HBD 2, PSA 102.14, QED 0.59
Compound (SMILES): Cc1ccc(Oc2ccc(Cl)cc2NC(=O)c2cnccn2)cc1
InChIKey: TZJAKLJZBQSJSO-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 339.78, ALogP 4.48, HBA 4, HBD 1, PSA 64.11, QED 0.76
Compound (SMILES): Cc1cc(NC(=O)c2cccc(Oc3ccccc3)c2)[nH]n1
InChIKey: FDNZIUQRIJZIFC-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 1574 nM (pChEMBL 5.800000190734863)
Descriptors: MW 293.33, ALogP 3.76, HBA 3, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): CC(C)NC(=O)CSc1nc2sccc2c(=O)n1-c1ccccc1
InChIKey: AEJKCNUWLOTLDF-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 359.48, ALogP 3.06, HBA 6, HBD 1, PSA 63.99, QED 0.56
Compound (SMILES): O=C(NCC(=O)N(c1ccccc1F)C(C(=O)NCC1CCCO1)c1ccccc1)c1cccs1
InChIKey: YMFLDRPTNQWGHR-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 495.58, ALogP 3.69, HBA 5, HBD 2, PSA 87.74, QED 0.47
Compound (SMILES): O=C1C2CCCN2C(c2ccc(Cl)c(Cl)c2)N1c1ccccn1
InChIKey: PFOFZGNHVJJPRT-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 348.23, ALogP 3.9, HBA 3, HBD 0, PSA 36.44, QED 0.83
Compound (SMILES): Cn1ncc2c1ncn1nc(CCc3ccccc3)nc21
InChIKey: PBABZDHXDUJKLR-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 278.32, ALogP 1.8, HBA 6, HBD 0, PSA 60.9, QED 0.57
Compound (SMILES): CCC(c1nnnn1Cc1ccco1)N(CCc1ccccc1)Cc1cc2ccc(OC)cc2nc1O
InChIKey: SSZOIAVMSLBHAT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 498.59, ALogP 4.77, HBA 9, HBD 1, PSA 102.33, QED 0.28
Compound (SMILES): CCn1c(SCC(=O)Nc2nonc2C)nnc1-c1ccco1
InChIKey: YRAVMUOHIVNLLY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 334.36, ALogP 1.98, HBA 9, HBD 1, PSA 111.87, QED 0.68
Compound (SMILES): Cc1cc2cc(CN(CCN(C)C)C(S)=NCc3ccco3)c(O)nc2cc1C
InChIKey: ZFRZFSNWWRAZBB-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 412.56, ALogP 4, HBA 5, HBD 2, PSA 65.1, QED 0.35
Compound (SMILES): Cc1ccccc1C1CC(=O)NC2=C1C(=O)CCC2
InChIKey: JXBPEWAUFRWNFW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 255.32, ALogP 2.61, HBA 2, HBD 1, PSA 46.17, QED 0.84
Compound (SMILES): CC(C)C(NC(=O)C1CCCCC1)C(=O)NC1CCN(Cc2ccccc2)CC1
InChIKey: GOLJVSJIHHQCQE-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 399.58, ALogP 3.49, HBA 3, HBD 2, PSA 61.44, QED 0.74
Compound (SMILES): Cc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccccc3C(=O)O)C2=O)cc1
InChIKey: XFRKEEAWXJEAFP-AQTBWJFISA-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 440.55, ALogP 4.31, HBA 5, HBD 2, PSA 86.71, QED 0.49
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=O)Nc2ncccn2)cc1
InChIKey: ZPLZTABXDFDKST-JXMROGBWSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 281.36, ALogP 3.43, HBA 3, HBD 1, PSA 54.88, QED 0.88
Compound (SMILES): CSCCC(NS(=O)(=O)/C=C/c1ccccc1)C(=O)O
InChIKey: SCFAIJDLVZQJNW-CSKARUKUSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 315.42, ALogP 1.78, HBA 4, HBD 2, PSA 83.47, QED 0.76