lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1cccc(CC)c1N=C(S)NCCc1c(C)[nH]c2ccccc12
InChIKey: NBUUDZUFRUZGFO-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 365.55, ALogP 5.35, HBA 1, HBD 3, PSA 40.18, QED 0.31
Compound (SMILES): COc1cccc(C(=O)N(Cc2cccnc2)c2nc3c(OC)ccc(C)c3s2)c1OC
InChIKey: UBKSYABUCTZWGE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 449.53, ALogP 4.87, HBA 7, HBD 0, PSA 73.78, QED 0.4
Compound (SMILES): CC1CCc2cc(F)ccc2N1C(=O)CSc1n[nH]c2c3ccccc3nc-2n1
InChIKey: YCMZSOVLTQKLKS-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 407.47, ALogP 4.06, HBA 5, HBD 1, PSA 74.77, QED 0.52
Compound (SMILES): COc1cccc(CSc2nc3sc(C)c(C)c3c(=O)n2Cc2ccco2)c1
InChIKey: DUXAMELAIUENOI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 412.54, ALogP 5.02, HBA 7, HBD 0, PSA 57.26, QED 0.33
Compound (SMILES): CN=C(S)NN(C)c1nc(C)cc(C)n1
InChIKey: CXFZLWNEFNUWHA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 225.32, ALogP 0.95, HBA 4, HBD 2, PSA 53.41, QED 0.34
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2Cl)n1
InChIKey: KWYOCQKYPDIKDC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 488.98, ALogP 3.76, HBA 10, HBD 1, PSA 111.89, QED 0.23
Compound (SMILES): COc1ccc(N(CC(=O)N2CCc3ccccc32)S(=O)(=O)c2c(C)n[nH]c2C)cc1
InChIKey: JZOMDTCHPNWIHX-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 440.53, ALogP 2.82, HBA 5, HBD 1, PSA 95.6, QED 0.64
Compound (SMILES): O=C(NCc1cccnc1)c1ccccn1
InChIKey: PVQLDDRIQCSBFX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 213.24, ALogP 1.41, HBA 3, HBD 1, PSA 54.88, QED 0.84
Compound (SMILES): CC(=O)CCc1ccc(OCCCOc2cccc3cccnc23)cc1
InChIKey: WOTGOZLZWXRNTP-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 349.43, ALogP 4.6, HBA 4, HBD 0, PSA 48.42, QED 0.53
Compound (SMILES): NC(=O)c1ccc(C(=O)Nc2ccc([As](=O)(O)O)cc2)cc1
InChIKey: HYSIWANWWUGRIT-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 364.19
Compound (SMILES): CN(CCNC(=O)c1ccc(N2CCCC2=O)cc1)CCc1ccccc1
InChIKey: QPQOZNJHRZODKL-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 365.48, ALogP 2.72, HBA 3, HBD 1, PSA 52.65, QED 0.78
Compound (SMILES): CC1(C)CC2=Nc3ccccc3N3C(=O)c4ccccc4C3C2=C(O)C1
InChIKey: ONQXTEQTGVHIHH-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 344.41, ALogP 5.11, HBA 3, HBD 1, PSA 52.9, QED 0.72
Compound (SMILES): CN(C)C(=O)N=NC(=O)N(C)C
InChIKey: VLSDXINSOMDCBK-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 172.19, ALogP 0.8, HBA 2, HBD 0, PSA 65.34, QED 0.51
Compound (SMILES): O=S(=O)(c1ccsc1)N1CC=C(c2ccccc2)CC1
InChIKey: VPZRODBMMLKAGQ-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: Cycloheximide Counterscreen for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2320, 2315 ]
Measurement: Potency = 31771 nM (pChEMBL 4.5)
Descriptors: MW 305.42, ALogP 3.23, HBA 3, HBD 0, PSA 37.38, QED 0.87
Compound (SMILES): Cc1nc(SC(C)C(=O)Nc2ccccc2Cl)cc(-c2ccccc2)n1
InChIKey: ZYINWLLKHPIDLN-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 383.9, ALogP 5.22, HBA 4, HBD 1, PSA 54.88, QED 0.48
Compound (SMILES): COc1ccc(-c2nc(CS(=O)(=O)CC(=O)NC3CCCCC3C)c(C)o2)cc1
InChIKey: OMRBNUVEEUGHCM-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 420.53, ALogP 3.27, HBA 6, HBD 1, PSA 98.5, QED 0.74
Compound (SMILES): COc1ccc(-c2nc3c4cnn(C)c4ncn3n2)cc1
InChIKey: PDVQAMZMCITFEW-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.29, ALogP 1.69, HBA 7, HBD 0, PSA 70.13, QED 0.56
Compound (SMILES): O=C(CSc1ccc(F)cc1)Nc1ccccc1Br
InChIKey: LZVRJIYLOAFTCB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 340.22, ALogP 4.32, HBA 2, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): COC1=CC(=O)OC(CCc2ccccc2)C1
InChIKey: VOOYTQRREPYRIW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 232.28, ALogP 2.47, HBA 3, HBD 0, PSA 35.53, QED 0.75
Compound (SMILES): CCCC(=O)Nc1c2c(nn1-c1ccc(C)cc1C)CSC2
InChIKey: GZXZKZQZEDCIFL-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 315.44, ALogP 3.97, HBA 4, HBD 1, PSA 46.92, QED 0.93
Compound (SMILES): Cc1ccc(Nc2ncc3c(n2)CC(C)CC3=O)c(C)c1
InChIKey: PYWBRBTZZZJXCF-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 281.36, ALogP 3.6, HBA 4, HBD 1, PSA 54.88, QED 0.91
Compound (SMILES): COc1ccccc1Nc1nc(-c2ccccc2)nc2ccccc12
InChIKey: KKQJHHJKFWMYKZ-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 327.39, ALogP 5.05, HBA 4, HBD 1, PSA 47.04, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)Nc2cccc(C(=O)O)c2)cc1
InChIKey: SLCONXPRTCJBKZ-BKUYFWCQSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  15100 nM (pChEMBL 4.821000099182129)
Descriptors: MW 445.43, ALogP 4.01, HBA 5, HBD 3, PSA 138.64, QED 0.29
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)OCC(=O)Nc2ccccc2C#N)cc1
InChIKey: XRMGUUCTCVVUQZ-DTQAZKPQSA-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 478.51, ALogP 4.61, HBA 7, HBD 1, PSA 106.24, QED 0.29
Compound (SMILES): CC1(C)COC(c2coc3ccccc3c2=O)OC1
InChIKey: MHLNJJFYKXHDCN-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 260.29, ALogP 2.86, HBA 4, HBD 0, PSA 48.67, QED 0.79
Compound (SMILES): CCOC(=O)C[n+]1ccc2ccccc2c1Cc1ccccc1.[Cl-]
InChIKey: QYFJTXHCKCDOLJ-UHFFFAOYSA-M
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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 306.39, ALogP 3.28, HBA 2, HBD 0, PSA 30.18, QED 0.53
Compound (SMILES): O=C(O)CSc1nnc(Nc2ccccc2)n1-c1ccccc1
InChIKey: XCJSJYYPXUCHEM-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 326.38, ALogP 3.19, HBA 6, HBD 2, PSA 80.04, QED 0.68
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)CC(C)C)cc3)sc2c1
InChIKey: BBTYETWIHXRKSI-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 383.54, ALogP 5.13, HBA 4, HBD 2, PSA 54.02, QED 0.61
Compound (SMILES): Cc1sc(NC(=S)NC(=O)c2cccs2)nc1-c1ccc(CC(C)C)cc1
InChIKey: HEQQWHXINGMJPC-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 415.61, ALogP 5.51, HBA 5, HBD 2, PSA 54.02, QED 0.54
Compound (SMILES): COC(=O)c1ccc(C2C(Oc3ccccc3)C(=O)N2CCc2ccc(F)cc2)cc1
InChIKey: SKROIUCCBJFBFA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 419.45, ALogP 4.19, HBA 4, HBD 0, PSA 55.84, QED 0.43
Compound (SMILES): COc1ccc(Nc2nc(NCc3ccco3)nc(N)c2[N+](=O)[O-])cc1
InChIKey: WYPXDZCLCFKARD-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.34, ALogP 2.92, HBA 9, HBD 3, PSA 141.37, QED 0.43
Compound (SMILES): NC(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: FQEIBEOBXKJAMZ-UHFFFAOYSA-N
Target: Steroid Delta-isomerase (SINGLE PROTEIN), Pseudomonas putida
UniProt: P07445
Assay: Binding affinity to Pseudomonas putida KSI by isothermal titration calorimetry
Measurement: Kd = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 204.15, ALogP 2.2, HBA 1, HBD 2, PSA 55.12, QED 0.72
Compound (SMILES): CC(C)CCNC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: UBRIFAAONQMOLQ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 267.37, ALogP 4.13, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): O=C(NC(=S)Nc1ccc2[nH]c(O)nc2c1)c1cccc(F)c1
InChIKey: RVNOZTVDOWCSNK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 330.34, ALogP 2.53, HBA 4, HBD 4, PSA 90.04, QED 0.54
Compound (SMILES): COc1cc2c(cc1NC(=O)CSc1nnnn1-c1ccccc1)oc1ccccc12
InChIKey: UYQVAKJTEMRLMF-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 431.48, ALogP 4.3, HBA 8, HBD 1, PSA 95.07, QED 0.4
Compound (SMILES): CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccc(F)cc3)C(c3ccco3)C2)cc1
InChIKey: NOARFGVSYSKKFS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 477.54, ALogP 3.72, HBA 6, HBD 1, PSA 109.05, QED 0.56
Compound (SMILES): COc1ccc(-c2noc(CN(C(=O)c3ccc(C)cc3C)C(C)C)n2)cc1
InChIKey: SCNQQZQNMZFGDO-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 379.46, ALogP 4.41, HBA 5, HBD 0, PSA 68.46, QED 0.63
Compound (SMILES): O=C(Cc1coc2ccc3ccccc3c12)N1CCc2ccccc21
InChIKey: MZXNHVLLBDQCOO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 327.38, ALogP 4.72, HBA 2, HBD 0, PSA 33.45, QED 0.53
Compound (SMILES): Cc1ccc(CN(Cc2ccccc2)C(S)=NCC(=O)N2CCC3(CC2)OCCO3)o1
InChIKey: OKUYLUPPWFVXTP-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 443.57, ALogP 3.24, HBA 5, HBD 1, PSA 67.51, QED 0.42
Compound (SMILES): Nc1ncnc2c([C@@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)nsc12
InChIKey: YGFGQYZYMXRMTP-GWESYWMQSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 284.3, ALogP -1.18, HBA 9, HBD 4, PSA 134.61, QED 0.54
Compound (SMILES): Cc1c(NC(=O)CSc2nnnn2-c2ccc(F)cc2)c(=O)n(-c2ccccc2)n1C
InChIKey: NETWXWVVUVQKHQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 439.48, ALogP 2.33, HBA 9, HBD 1, PSA 99.63, QED 0.46
Compound (SMILES): CC1CCCC(C)N1C(=O)COc1ccc(-c2nnco2)cc1
InChIKey: KBLOORYWGDDVKS-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 315.37, ALogP 2.9, HBA 5, HBD 0, PSA 68.46, QED 0.87
Compound (SMILES): COc1ccc(CN2CCN(Cc3ccc4ccccc4c3)CC2)cc1OC.O=C(O)C(=O)O
InChIKey: DBHDTUXTXLXDCA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.5, ALogP 4.17, HBA 4, HBD 0, PSA 24.94, QED 0.64
Compound (SMILES): O=C(CCn1cnc2onc(-c3ccc(F)cc3)c2c1=O)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: REEYILDFPVHXNH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 481.92, ALogP 3.58, HBA 7, HBD 0, PSA 84.47, QED 0.43
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2cc(C)ccc2C)o1
InChIKey: UXGKJDDHNRKIMU-PBHICJAKSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 437.56, ALogP 4.27, HBA 7, HBD 1, PSA 111.39, QED 0.69
Compound (SMILES): CC(C(=O)N1c2ccc(F)cc2CCC1C)N1C(=O)c2ccccc2C1=O
InChIKey: KRPNKIPFHBXENJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 366.39, ALogP 3.18, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): CCCCc1ccc(C2C3=C(CC(C)(C)CC3=O)N=C3C2=C(O)c2ccccc23)cc1
InChIKey: HJRPPLYJBGLPFO-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 411.55, ALogP 6.54, HBA 3, HBD 1, PSA 49.66, QED 0.62
Compound (SMILES): O=C(Nc1ccccc1)c1cn2ccccc2n1
InChIKey: LANQSYRZYXGMKA-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 237.26, ALogP 2.59, HBA 3, HBD 1, PSA 46.4, QED 0.74
Compound (SMILES): O=C(CSc1nnnn1-c1ccccc1)Nc1ncc(Cc2cc(Cl)ccc2Cl)s1
InChIKey: QVVMSRPIXOVZAC-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 477.4, ALogP 4.75, HBA 8, HBD 1, PSA 85.59, QED 0.39
Compound (SMILES): CC1(C)NC(=O)N(CCSc2ccc(Cl)cc2)C1=O
InChIKey: HWZSJSZTQWQIBX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 298.8, ALogP 2.76, HBA 3, HBD 1, PSA 49.41, QED 0.69
Compound (SMILES): CC(C)CN1CCC(=O)N(C(CSc2ccc(Br)cc2)Cc2ccccc2)CC1
InChIKey: QJZFDTSDTBWLAC-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 475.5, ALogP 5.34, HBA 3, HBD 0, PSA 23.55, QED 0.48
Compound (SMILES): O=C(c1noc2c1CCc1ccccc1-2)N1CCOCC1
InChIKey: GERQLQVSNKGERZ-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 284.31, ALogP 1.91, HBA 4, HBD 0, PSA 55.57, QED 0.8
Compound (SMILES): Cc1cnc(C)c(N2CCN(Cc3cn(C)nc3-c3cccc(Cl)c3)CC2)n1
InChIKey: YUIUIRCMHVSTAY-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 396.93, ALogP 3.47, HBA 6, HBD 0, PSA 50.08, QED 0.68
Compound (SMILES): N#Cc1ccccc1NC(=S)NC(=O)C1CCC1
InChIKey: MDXBFBULXUNZSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 259.33, ALogP 2.17, HBA 3, HBD 2, PSA 64.92, QED 0.8
Compound (SMILES): N#CCC(=O)Nc1ccc(C(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: MYBJFUXHCMAHGG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 424.41, ALogP 1.27, HBA 7, HBD 1, PSA 132.95, QED 0.69
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnc(C)c(O)n2)sc(C)c1C
InChIKey: ZWIOTDIIKSJOMQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 382.47, ALogP 2.47, HBA 9, HBD 2, PSA 114.3, QED 0.58
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)C=Nc1ccccc1O2
InChIKey: SYLIEQPXLCNFKC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 240.22, ALogP 3.45, HBA 4, HBD 0, PSA 64.73, QED 0.48
Compound (SMILES): O=C(O)c1ccccc1C(=O)Nc1ccc(Br)c2cccnc12
InChIKey: TVDQJMRPOKKECM-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 = 31547.9 nM (pChEMBL 4.5)
Descriptors: MW 371.19, ALogP 3.95, HBA 3, HBD 2, PSA 79.29, QED 0.73
Compound (SMILES): CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccccc4F)cc3n2)cc1
InChIKey: SKDOEMPHUBSOBS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 417.49, ALogP 4.97, HBA 5, HBD 1, PSA 63.05, QED 0.48
Compound (SMILES): O=C(CCSc1ccc(Cl)cc1)N1CCN(c2ncccn2)CC1
InChIKey: GOTFWRBQQMLFGB-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 362.89, ALogP 2.96, HBA 5, HBD 0, PSA 49.33, QED 0.77
Compound (SMILES): CCc1ccc(NC(=O)c2cccn(Cc3cccc([N+](=O)[O-])c3)c2=O)cc1
InChIKey: OTMYMNJGCPFPRR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 377.4, ALogP 3.62, HBA 5, HBD 1, PSA 94.24, QED 0.52
Compound (SMILES): O=C(NCC1CCCO1)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: ANXRXBJOHOQQPE-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  3988 nM (pChEMBL 5.39900016784668)
Descriptors: MW 369.38, ALogP 2.76, HBA 5, HBD 2, PSA 110.57, QED 0.6
Compound (SMILES): NC(=O)c1ccc2c(=O)n3c(-c4cccs4)csc3nc2c1
InChIKey: KDWNYSJMDLDOJB-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 327.39, ALogP 2.74, HBA 6, HBD 1, PSA 77.46, QED 0.61
Compound (SMILES): Cc1cccc(CNc2cc(-c3ccoc3)ncn2)c1
InChIKey: ULRGIOOICJQYLZ-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 265.32, ALogP 3.66, HBA 4, HBD 1, PSA 50.95, QED 0.78
Compound (SMILES): O=C(COc1ccc2c(c1)CCC2)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: XRUPRZLYHGUBSK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 404.43, ALogP 3.92, HBA 3, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): COc1ccc(N=C(S)NC(NC(=O)CCl)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1
InChIKey: TWMHWKSQBWNAGL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 450.13, ALogP 3.16, HBA 5, HBD 3, PSA 105.86, QED 0.12
Compound (SMILES): CCOC(=O)CSc1nnc([C@H](CC(C)C)NC(=O)OC(C)(C)C)o1
InChIKey: KSIYFCDKMVHCGZ-NSHDSACASA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 373.48, ALogP 3.34, HBA 8, HBD 1, PSA 103.55, QED 0.55
Compound (SMILES): CC1CCCC2(C1)N=C(S)c1c(sc3c1CCCC3)N2
InChIKey: ZTOTWGKXKZHRDV-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 306.5, ALogP 4.64, HBA 3, HBD 2, PSA 24.39, QED 0.67
Compound (SMILES): NN=C(S)Nc1ccc(C(F)(F)F)cc1Cl
InChIKey: OKASJIDCQZCGPN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 269.68, ALogP 2.93, HBA 2, HBD 3, PSA 50.41, QED 0.24
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc(NC(=O)C2CCC2)ccc1N1CCCCC1
InChIKey: JKAOSURBHKRRBA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 443.57, ALogP 4.22, HBA 5, HBD 2, PSA 87.74, QED 0.67
Compound (SMILES): COc1ccc(C(=O)Oc2ccc(=O)n(-c3ccccc3)n2)cc1
InChIKey: CVWUDPMGMNLYGX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 322.32, ALogP 2.46, HBA 6, HBD 0, PSA 70.42, QED 0.69
Compound (SMILES): CC(CCc1ccco1)NC(=O)Cn1nc(Cc2ccncc2)c2ccccc2c1=O
InChIKey: AQDGOHVNSSCWRO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 416.48, ALogP 3.11, HBA 6, HBD 1, PSA 90.02, QED 0.48
Compound (SMILES): O=C(Nc1ccccc1)c1ccc2c(c1)OCO2
InChIKey: BYYSRQHVIOZWEJ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 241.25, ALogP 2.67, HBA 3, HBD 1, PSA 47.56, QED 0.88
Compound (SMILES): COc1ccc(CN=C(S)NCc2ccc(F)cc2)cc1OC
InChIKey: GSCLYENJLCBDHA-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 334.42, ALogP 3.42, HBA 3, HBD 2, PSA 42.85, QED 0.48
Compound (SMILES): Cn1cc(Cl)c(C(=O)NN=C(S)Nc2cccc(Cl)c2)n1
InChIKey: VRDJGDHKJLAHNA-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 344.23, ALogP 2.77, HBA 4, HBD 3, PSA 71.31, QED 0.35
Compound (SMILES): CCOC(=O)c1c(C)sc2c1N(C(=O)CN1CCOCC1)c1cc(Cl)ccc1S2
InChIKey: RTRPBFYNYWTTSF-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 452.99, ALogP 4.35, HBA 7, HBD 0, PSA 59.08, QED 0.64
Compound (SMILES): Cc1cccc(-n2ncc3c(Nc4ccc(Oc5ccc(Cl)cc5)cc4)ncnc32)c1
InChIKey: FANDAFKYZYOTTN-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 427.9, ALogP 6.31, HBA 6, HBD 1, PSA 64.86, QED 0.36
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(Cc1ccco1)C(=O)C2(NC(=O)C1CCCCC1)C(F)(F)F
InChIKey: RXQPOKSEGTUPJH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 452.47, ALogP 4.26, HBA 4, HBD 1, PSA 79.62, QED 0.74
Compound (SMILES): Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccccc3O)ccc21
InChIKey: XKEYBFOXNMHJTG-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 320.33, ALogP 1.64, HBA 6, HBD 2, PSA 101.54, QED 0.71
Compound (SMILES): COC(=O)c1cc2sc(Cl)cc2n1Cc1cc(C)ccc1C
InChIKey: HWPOFNYEZRXOEJ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 333.84, ALogP 4.81, HBA 4, HBD 0, PSA 31.23, QED 0.64
Compound (SMILES): CCNC(=O)c1cnc2sc(N3CCCCCC3)nn2c1=O
InChIKey: VGIOYNYTWAKWQW-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 321.41, ALogP 1.28, HBA 7, HBD 1, PSA 79.6, QED 0.92
Compound (SMILES): O=C(Nc1c(C(=O)N2CCCC2)cnn1-c1ccccc1)c1cccc(F)c1
InChIKey: FESVIOHQDCLXHQ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 378.41, ALogP 3.5, HBA 4, HBD 1, PSA 67.23, QED 0.76
Compound (SMILES): COc1cc2c(cc1OC)C(=O)Cc1ccc3c(c1CN(C)CC2)OCO3
InChIKey: XPOJSWHIKCNLEQ-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 369.42, ALogP 2.85, HBA 6, HBD 0, PSA 57.23, QED 0.81
Compound (SMILES): COc1ccc(-c2ccc([C@H]3[C@@H]4C=CCC[C@@]4(C)C(=O)N3Cc3ccccc3)c(F)c2)cc1
InChIKey: VQWJEKXDIGIDCM-MDZVADFISA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 441.55, ALogP 6.56, HBA 2, HBD 0, PSA 29.54, QED 0.42
Compound (SMILES): CCOC(=O)CSc1nc2ccc(N3CCOCC3)cc2c(=O)n1Cc1ccc2c(c1)OCO2
InChIKey: CZZUEQUIRYSDOP-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 483.55, ALogP 2.67, HBA 10, HBD 0, PSA 92.12, QED 0.29