lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=C(C#N)C(NC(=O)c2ccccc2)(C(F)(F)F)C(=O)N1
InChIKey: WRJQCDFVWDJZAR-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 309.25, ALogP 1.64, HBA 3, HBD 2, PSA 81.99, QED 0.87
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: QSPUDQDPHCLVAS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 436.92, ALogP 3.54, HBA 5, HBD 1, PSA 84.94, QED 0.79
Compound (SMILES): O=C(COc1cccc2c1CCN(Cc1ccc(Cl)cc1)C2=O)N1CCOCC1
InChIKey: DXFHYPYFMGRNPP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 414.89, ALogP 2.78, HBA 4, HBD 0, PSA 59.08, QED 0.75
Compound (SMILES): COC(=O)NCC(c1cccnc1)N1CCOCC1
InChIKey: XFTHIJWYCDSPBI-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 265.31, ALogP 0.81, HBA 5, HBD 1, PSA 63.69, QED 0.87
Compound (SMILES): Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)cn2C)c(C)c1
InChIKey: VGSXYMLNIHKGFH-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 377.47, ALogP 1.92, HBA 5, HBD 1, PSA 80.64, QED 0.88
Compound (SMILES): O=C1OCC(c2ccccc2)=C1c1ccc(S(=O)(=O)N2CCOCC2)s1
InChIKey: ZCLAJJPBYPQMJR-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 391.47, ALogP 2.24, HBA 6, HBD 0, PSA 72.91, QED 0.75
Compound (SMILES): Cc1cccc(CCNC(=O)CCS(=O)(=O)c2ccc3nc(C)sc3c2)c1
InChIKey: BCISDWOOSNLPAK-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 402.54, ALogP 3.44, HBA 5, HBD 1, PSA 76.13, QED 0.66
Compound (SMILES): NC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1
InChIKey: ATDUBCKOULIBLB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 482.54, ALogP 4.64, HBA 5, HBD 3, PSA 127.36, QED 0.22
Compound (SMILES): Cc1ccc2nc3sc(=O)sc3nc2c1
InChIKey: FBQQHUGEACOBDN-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 234.31, ALogP 2.57, HBA 5, HBD 0, PSA 42.85, QED 0.6
Compound (SMILES): CCC(C)(C)n1nnnc1CN(Cc1ccc(Cl)cc1)Cc1ccco1
InChIKey: XUXVUUBDVADVNV-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 373.89, ALogP 4.27, HBA 6, HBD 0, PSA 59.98, QED 0.59
Compound (SMILES): O=C(c1ccco1)N1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1
InChIKey: IPTGPGWNNBAVMW-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 357.41, ALogP 3.5, HBA 5, HBD 0, PSA 49.58, QED 0.72
Compound (SMILES): Cc1ccc(-n2cnc3cc(C(=O)NCCC4=CCCCC4)ccc32)c(C)c1
InChIKey: RGCXRMPNEVQEII-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 373.5, ALogP 5.26, HBA 3, HBD 1, PSA 46.92, QED 0.62
Compound (SMILES): Cc1ccc2cc3cc(C(=O)NCCCN4CCCCCC4)oc3nc2c1
InChIKey: SKHVDSRDDIRFSW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 365.48, ALogP 4.29, HBA 4, HBD 1, PSA 58.37, QED 0.69
Compound (SMILES): Cc1ccc2c(n1)sc1c(-c3ccccc3)c(C#N)c(N)nc12
InChIKey: JXDFFCDUPOKUII-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 316.39, ALogP 4.27, HBA 5, HBD 1, PSA 75.59, QED 0.57
Compound (SMILES): CC(C)C[C@@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)NC(=O)[C@@H]1CCCC[C@H]1NC(=O)C[C@@H](NC(=O)C[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CNCC[C@H]1N)C(C)C
InChIKey: JJUKAUAHICUWNX-RUVMEHAGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 853.07, ALogP 2.47, HBA 9, HBD 10, PSA 273.94, QED 0.08
Compound (SMILES): Cc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1cccnc1Cl
InChIKey: HBOOCFJYMUUABG-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 323.74, ALogP 2.57, HBA 6, HBD 1, PSA 102.95, QED 0.5
Compound (SMILES): COc1cc(OC)c2c(C)c(CC(=O)NCc3ccccc3OC)c(=O)oc2c1
InChIKey: FHCGALLPGGCHIL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 397.43, ALogP 2.99, HBA 6, HBD 1, PSA 87, QED 0.62
Compound (SMILES): C=C1CCC(O)C2(C)CCC3C(C)C(=O)OC3C12O
InChIKey: CJLHTKGWEUGORV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 266.34, ALogP 1.41, HBA 4, HBD 2, PSA 66.76, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)CCc2nnc(N)s2)cc1
InChIKey: CFYGMOYWXOCYTD-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 283.38, ALogP 1.45, HBA 6, HBD 1, PSA 85.94, QED 0.92
Compound (SMILES): Cc1cccc(NC(=O)Cn2c(=O)n(CCCCCC(=O)NCc3ccc4c(c3)OCO4)c(=O)c3sccc32)c1
InChIKey: UKJZUKLGAZTBRA-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 562.65, ALogP 3.78, HBA 9, HBD 2, PSA 120.66, QED 0.27
Compound (SMILES): CCOc1ccc2nc(C)c(CN3CCN(C)CC3)c(O)c2c1
InChIKey: WIQWGPWVFUDJAP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.42, ALogP 2.39, HBA 5, HBD 1, PSA 48.83, QED 0.94
Compound (SMILES): Cc1ccc(Nc2nc(-c3sc(NC(=O)c4ccco4)nc3C)cs2)cc1
InChIKey: PRPLQLOOOBDCSV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 396.5, ALogP 5.47, HBA 7, HBD 2, PSA 80.05, QED 0.47
Compound (SMILES): O=C(c1cnn(C(=O)c2ccccc2)c1)c1ccccc1O
InChIKey: LKBLEGMBLPHKKT-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 292.29, ALogP 2.51, HBA 5, HBD 1, PSA 72.19, QED 0.75
Compound (SMILES): CC(C)=CCC[C@](C)(O)C1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]12C
InChIKey: NJICGAVMYWKCMW-WVKMHDJXSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 442.73, ALogP 7.74, HBA 2, HBD 1, PSA 37.3, QED 0.45
Compound (SMILES): O=C(N/C(=C\c1ccco1)C(=O)N1CCCC1)c1cccs1
InChIKey: PWTGIJPJCGHWIT-QBFSEMIESA-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 316.38, ALogP 2.73, HBA 4, HBD 1, PSA 62.55, QED 0.88
Compound (SMILES): COc1ccc(Oc2nnnn2-c2ccccc2)cc1
InChIKey: SUTBEHZLUBNRES-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 268.28, ALogP 2.46, HBA 6, HBD 0, PSA 62.06, QED 0.73
Compound (SMILES): O=C(NNc1c(Cl)cc(Cl)cc1Cl)c1cccc([N+](=O)[O-])c1
InChIKey: AWRCFPCUTJOIKR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 360.58, ALogP 4.31, HBA 4, HBD 2, PSA 84.27, QED 0.63
Compound (SMILES): Cc1n[nH]c2c1[C@@H](c1ccccc1[N+](=O)[O-])C(C#N)=C(N)O2
InChIKey: MMQUVWFVRTWNKN-LBPRGKRZSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 297.27, ALogP 1.84, HBA 6, HBD 2, PSA 130.86, QED 0.64
Compound (SMILES): O=C(NCCCn1ccnc1)c1cc(-c2ccc3c(c2)OCO3)on1
InChIKey: JWJFRGXWUUDMOO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 340.34, ALogP 2.09, HBA 7, HBD 1, PSA 91.41, QED 0.69
Compound (SMILES): O=C(Nc1nccs1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: VTRLQKGWRUUERL-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 351.45, ALogP 2.57, HBA 5, HBD 1, PSA 79.37, QED 0.92
Compound (SMILES): CC1CCc2c(nc3ncnn3c2N2CC(C)OC(C)C2)C1
InChIKey: JGXWJZGRCQFLOC-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 301.39, ALogP 1.86, HBA 6, HBD 0, PSA 55.55, QED 0.8
Compound (SMILES): Cc1ccc(NCc2nnc(SCC(=O)N3CCCc4ccccc43)o2)c(C)c1
InChIKey: YHHZCHBMLWYQDU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 408.53, ALogP 4.37, HBA 6, HBD 1, PSA 71.26, QED 0.61
Compound (SMILES): O=C(COc1ccc(-c2nnco2)cc1)NCc1ccccc1Cl
InChIKey: CCIKTEKJHSKALR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 343.77, ALogP 3.09, HBA 5, HBD 1, PSA 77.25, QED 0.74
Compound (SMILES): COc1ccccc1CNC(=O)c1ccc(C[S+]([O-])Cc2cccc(Cl)c2)o1
InChIKey: SEOKDNHDJZRFKX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 417.91, ALogP 4.32, HBA 4, HBD 1, PSA 74.53, QED 0.55
Compound (SMILES): COc1ccc2c(CC(=O)Nc3ccccc3N3CCOCC3)coc2c1
InChIKey: UQVHNOCFETVMNJ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 366.42, ALogP 3.46, HBA 5, HBD 1, PSA 63.94, QED 0.75
Compound (SMILES): Cn1c(=O)c2c(ncn2CC(=O)Nc2cccc(S(=O)(=O)Nc3ccccc3F)c2)n(C)c1=O
InChIKey: SYLHLVPCPCCUGP-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 486.49, ALogP 1.01, HBA 9, HBD 2, PSA 137.09, QED 0.42
Compound (SMILES): COc1ccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1OC
InChIKey: NTDOPJQTJWWJQQ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 376.39, ALogP 1.49, HBA 6, HBD 1, PSA 102.01, QED 0.85
Compound (SMILES): CCN(CC)c1ccc(NC(=O)C2=CC=CN3CCS(=O)(=O)N=C23)cc1
InChIKey: WRNIDJZLBIOAEN-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 374.47, ALogP 1.97, HBA 5, HBD 1, PSA 82.08, QED 0.85
Compound (SMILES): Cc1ccc(NC(=O)Cn2cccc2C2=NC(c3ccccc3)CO2)c(C)c1
InChIKey: IMBQKRMWAUAGDC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 373.46, ALogP 4.26, HBA 4, HBD 1, PSA 55.62, QED 0.73
Compound (SMILES): COc1ccc(-c2cc(C(=O)Oc3ccc(C)cc3)c3ccccc3n2)cc1
InChIKey: YFQKUEUVZHCQSQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 369.42, ALogP 5.44, HBA 4, HBD 0, PSA 48.42, QED 0.36
Compound (SMILES): COc1ccc(C2CCCN2C(S)=Nc2cccc(C)c2)cc1OC
InChIKey: RVCRWQHRDAZQDG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.49, ALogP 4.77, HBA 3, HBD 1, PSA 34.06, QED 0.49
Compound (SMILES): COc1ccc(CCn2c(C3CCCCC3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1OC
InChIKey: ZJTFUMURKCNPGK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 473.57, ALogP 4.56, HBA 7, HBD 0, PSA 75.35, QED 0.38
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccccc3Br)CC2)CC1
InChIKey: KBROJVMBQRNURF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 538.44, ALogP 2.97, HBA 4, HBD 0, PSA 78, QED 0.6
Compound (SMILES): CN(C)C(=O)N1CCCC(C(=O)NCc2ccc(F)cc2Cl)C1
InChIKey: NGOOQJWHTUDSGT-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 341.81, ALogP 2.49, HBA 2, HBD 1, PSA 52.65, QED 0.92
Compound (SMILES): COc1ccc(CCN=C(S)NCCc2c[nH]c3ccccc23)cc1
InChIKey: NZPJCBWBZFOEEK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 353.49, ALogP 3.84, HBA 2, HBD 3, PSA 49.41, QED 0.34
Compound (SMILES): Cc1ccc2c(c1)cc(CN(Cc1ccco1)C(=O)COc1ccccc1)c1nnnn12
InChIKey: DJYCSZBSFTYFEZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 427.46, ALogP 3.79, HBA 7, HBD 0, PSA 85.76, QED 0.39
Compound (SMILES): CCCc1n[nH]c2c1C(c1cccnc1)C(C#N)=C(N)O2
InChIKey: VESHKJRJEWDPLQ-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 281.32, ALogP 1.98, HBA 5, HBD 2, PSA 100.61, QED 0.9
Compound (SMILES): O=C(C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1)N1CCN(c2ccccc2)CC1
InChIKey: WUSIUIAVNIUMGR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 481.58, ALogP 1.41, HBA 8, HBD 0, PSA 104.53, QED 0.54
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2ccccc2O)c2nonc12
InChIKey: HHVJOCNDEBRJFJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 272.22, ALogP 2.58, HBA 7, HBD 2, PSA 114.32, QED 0.43
Compound (SMILES): CN(C)c1ncc2nc(-c3cccs3)c(=O)n(Cc3cccs3)c2n1
InChIKey: PDUWSHZAWJVOTQ-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 369.48, ALogP 3.09, HBA 8, HBD 0, PSA 63.91, QED 0.55
Compound (SMILES): Cc1ccc2c(CNCCc3ccc(Cl)cc3)c(C(=O)O)n(Cc3ccc(F)cc3)c2c1
InChIKey: HMWAOFZJSQADRS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 450.94, ALogP 5.82, HBA 3, HBD 2, PSA 54.26, QED 0.33
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CCc2c(C)nc3c(c(C)nn3C(C)(C)C)c2C)cc1
InChIKey: OPXYDJFEXMMUFF-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 436.56, ALogP 4.86, HBA 6, HBD 1, PSA 86.11, QED 0.56
Compound (SMILES): Cc1ccccc1N=C(S)NC1CC2CCC(C1)N2Cc1ccco1
InChIKey: FRBYBRWFILVMSI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 355.51, ALogP 4.29, HBA 3, HBD 2, PSA 40.77, QED 0.49
Compound (SMILES): Nc1cccc(N)c1
InChIKey: WZCQRUWWHSTZEM-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 108.14, ALogP 0.85, HBA 2, HBD 2, PSA 52.04, QED 0.48
Compound (SMILES): [N-]=[N+]=NC(c1ccccc1)c1nc2ccccc2nc1O
InChIKey: OPTPEPRJWIEKMQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 277.29, ALogP 3.74, HBA 4, HBD 1, PSA 94.77, QED 0.45
Compound (SMILES): CCOC(=O)c1cc2sc(C)cc2n1CC(=O)NCCc1ccccc1
InChIKey: LHIUGLBENAPLCU-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 370.47, ALogP 3.55, HBA 5, HBD 1, PSA 60.33, QED 0.65
Compound (SMILES): COc1ccc(C2CC(=O)c3cc(-c4nc(-c5cccc([N+](=O)[O-])c5)cs4)c(=O)n(-c4ccccc4N)c3C2)cc1
InChIKey: XTMMJZBCZOJBNM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 564.62, ALogP 6.04, HBA 9, HBD 1, PSA 130.35, QED 0.15
Compound (SMILES): O=C(NCC1CCCO1)C1CC(c2ccc(Cl)c(Cl)c2)=NO1
InChIKey: HKPHZUHHXSNXKN-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 343.21, ALogP 2.78, HBA 4, HBD 1, PSA 59.92, QED 0.91
Compound (SMILES): O=C(Nc1nnc(-c2ccccc2F)s1)Nc1ccccc1F
InChIKey: QOQYBMYMROZNFU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 332.34, ALogP 4.13, HBA 4, HBD 2, PSA 66.91, QED 0.76
Compound (SMILES): Cc1ccc(O)c(C(=O)c2cnc3c(c2)c(=O)n(C)c(=O)n3C)c1
InChIKey: DWVUNJGFVHMVQU-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 325.32, ALogP 0.88, HBA 7, HBD 1, PSA 94.19, QED 0.71
Compound (SMILES): CCOC(=O)C(=O)c1csc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(F)cc3)cc2)n1
InChIKey: WUEWBOJGWIPHFF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 521.55, ALogP 2.87, HBA 9, HBD 1, PSA 131.97, QED 0.24
Compound (SMILES): COc1ccc(C(=N)NOC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: XBVINISZBXHUEW-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 315.29, ALogP 2.29, HBA 6, HBD 2, PSA 114.55, QED 0.39
Compound (SMILES): CC1CN(C(=O)c2ccccc2Nc2ccc(SC(F)F)cc2)CC(C)O1
InChIKey: SBDVFZIHJIAPTG-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 392.47, ALogP 4.99, HBA 4, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): CC(CN1CCCCC1)OC(=O)c1cccc(F)c1.Cl
InChIKey: FZKKJFWTJPHWQF-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 265.33, ALogP 2.86, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CC(C)(C)NC(=O)COC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1
InChIKey: YRNWQJSHMBXXBA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 408.47, ALogP 4.82, HBA 5, HBD 2, PSA 67.43, QED 0.51
Compound (SMILES): O=C(Nc1ccccc1N1CCCC1)c1cc2ccccc2o1
InChIKey: LBWZZBNPBYRIBC-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 306.37, ALogP 4.29, HBA 3, HBD 1, PSA 45.48, QED 0.79
Compound (SMILES): CNc1nc(NCCOC23CC4CC(CC(C4)C2)C3)nc(OCC(F)(F)F)n1
InChIKey: NNDNZRKKUSDJTQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 401.43, ALogP 3.25, HBA 7, HBD 2, PSA 81.19, QED 0.65
Compound (SMILES): Cn1c(SCC(=O)c2ccccc2)nnc1-c1ccccn1
InChIKey: RWGXJALDQUJHMR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 310.38, ALogP 2.85, HBA 6, HBD 0, PSA 60.67, QED 0.54
Compound (SMILES): CS(=O)(=O)N1CCN(C(=N)N[N+](=O)[O-])CC1
InChIKey: NKYILCDWMOEIJA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 251.27, ALogP -1.72, HBA 5, HBD 2, PSA 119.64, QED 0.26
Compound (SMILES): CCOc1ccc(S(=O)(=O)NCCc2sc3nc(-c4ccc(F)cc4)nn3c2C)cc1
InChIKey: HBJYCEIUGUGNPU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 460.56, ALogP 3.83, HBA 7, HBD 1, PSA 85.59, QED 0.43
Compound (SMILES): O=C(COCc1cc(-c2cccs2)on1)N1CCN(c2ccccc2)CC1
InChIKey: KUUMZROIQNRFEL-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 383.47, ALogP 3.27, HBA 6, HBD 0, PSA 58.81, QED 0.65
Compound (SMILES): Cc1cccc(C(=O)CC(=O)c2cc(Cl)ccc2O)c1
InChIKey: GVPDHEGDQSUGKQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 288.73, ALogP 3.81, HBA 3, HBD 1, PSA 54.37, QED 0.69
Compound (SMILES): O=C(CCn1c(=O)sc2ccccc21)NCCC1=CCCCC1
InChIKey: FRXNHCCKWVWUPQ-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 330.45, ALogP 3.46, HBA 4, HBD 1, PSA 51.1, QED 0.82
Compound (SMILES): Cc1cc(C(=O)NNC(=S)NC(=O)/C=C/c2ccccc2Cl)[nH]n1
InChIKey: JJWPYPQVFPQHBU-VOTSOKGWSA-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 363.83, ALogP 1.72, HBA 4, HBD 4, PSA 98.91, QED 0.38
Compound (SMILES): O=C(Nc1ccncc1)c1ccccc1[N+](=O)[O-]
InChIKey: OVXOOHFWTAEGEE-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50 = 14185 nM (pChEMBL 4.849999904632568)
Descriptors: MW 243.22, ALogP 2.24, HBA 4, HBD 1, PSA 85.13, QED 0.66
Compound (SMILES): COc1cc(-c2cc3nc4ccccc4n3c(N)c2C#N)cc(OC)c1OC
InChIKey: IJKHKTVWSJFHPW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 374.4, ALogP 3.63, HBA 7, HBD 1, PSA 94.8, QED 0.59
Compound (SMILES): C[n+]1ccccc1/C=C/c1c(F)cccc1F.[I-]
InChIKey: MURATGUOFOZUST-HRNDJLQDSA-M
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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 232.25, ALogP 2.96, HBA 0, HBD 0, PSA 3.88, QED 0.7
Compound (SMILES): CCOc1ccc(/C=C/C(=O)Nc2cccc(C(C)=O)c2)cc1
InChIKey: WGLYCVMVKHRSLS-FMIVXFBMSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 309.37, ALogP 3.94, HBA 3, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): Cc1ccc(-c2csc3nc(SCC(N)=O)n(Cc4ccccc4)c(=O)c23)cc1
InChIKey: HXSRQIPETILYNQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 421.55, ALogP 4.06, HBA 6, HBD 1, PSA 77.98, QED 0.38
Compound (SMILES): O=C(/C=C/Nc1ccccc1)c1ccc(Cl)cc1Cl
InChIKey: CNDJAJQEJYRZTE-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 292.17, ALogP 4.8, HBA 2, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): CCCCOC(=O)Nc1nccs1
InChIKey: LFNCOYVZNNYYTE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 200.26, ALogP 2.49, HBA 4, HBD 1, PSA 51.22, QED 0.76
Compound (SMILES): COc1ccc(NC(=O)NCCCN2CCCCC2C)cc1
InChIKey: YIVHOLITJPZWJI-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 305.42, ALogP 3.08, HBA 3, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): CN(C)c1ccc(Nc2ccc([N+](=O)[O-])cn2)cc1
InChIKey: AGZODCUWCYNXLW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 258.28, ALogP 2.8, HBA 5, HBD 1, PSA 71.3, QED 0.67
Compound (SMILES): COc1cccc(CCNCc2c(F)cccc2F)c1.O=C(O)C(=O)O
InChIKey: ZRZDMWLJPOUROE-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 277.31, ALogP 3.31, HBA 2, HBD 1, PSA 21.26, QED 0.82
Compound (SMILES): C=CCn1cc(-c2ccccc2)cc(C#N)c1=O
InChIKey: BSXRGPIZZGMTMF-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 236.27, ALogP 2.57, HBA 3, HBD 0, PSA 45.79, QED 0.77
Compound (SMILES): CCn1c(=N)c(C(=O)NC2CCCC2)cc2c(=O)n3ccccc3nc21
InChIKey: ZADHPUQJIOROFM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 351.41, ALogP 1.82, HBA 6, HBD 2, PSA 92.25, QED 0.71
Compound (SMILES): Cc1ccc(Cn2ccc(NC(=O)c3cc(-c4ccc5c(c4)OCO5)on3)n2)cc1
InChIKey: KMABYDPCUMVSII-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 402.41, ALogP 3.88, HBA 7, HBD 1, PSA 91.41, QED 0.54
Compound (SMILES): Nc1nc(-c2ccc(Br)s2)c(Br)s1
InChIKey: RXZPMWULQMMBJK-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 340.07, ALogP 3.98, HBA 4, HBD 1, PSA 38.91, QED 0.85
Compound (SMILES): COC(=O)c1[nH]c2c(c1C)C(=O)CC(c1cccc(OC)c1)C2
InChIKey: ZNJKSOQKDWJLHL-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 313.35, ALogP 3.03, HBA 4, HBD 1, PSA 68.39, QED 0.88