lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCc1c(O)nc2ccccc2c1O
InChIKey: ICDTXYOXZYXZKA-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 217.27, ALogP 2.99, HBA 3, HBD 2, PSA 53.35, QED 0.83
Compound (SMILES): O=C(c1cccnc1)c1cc2ccccc2[nH]1
InChIKey: ZCHZHQMOGWAOGA-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Binding affinity to full length biotinylated 6His/Avi-tagged/Tev-fused human MEK1 expressed in Escherichia coli in absence of AMP-PNP by SPR assay
Measurement: Kd = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 222.25, ALogP 2.79, HBA 2, HBD 1, PSA 45.75, QED 0.68
Compound (SMILES): N#CC1=C(N)OC2=C(CC/C2=C\c2ccc(F)cc2)C1c1ccc(F)cc1
InChIKey: XXERBGQKCAJRJV-RVDMUPIBSA-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 = 37.7 nM (pChEMBL 7.420000076293945)
Descriptors: MW 362.38, ALogP 4.9, HBA 3, HBD 1, PSA 59.04, QED 0.83
Compound (SMILES): CCOc1ccc(-c2cc(C)[n+](CCN(CC)CC)c(-c3ccc(OCC)cc3)c2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: BFUSLBQAPFZGJE-UHFFFAOYSA-M
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 433.62, ALogP 5.76, HBA 3, HBD 0, PSA 25.58, QED 0.36
Compound (SMILES): C[N+]1(C)CCO[C@@](O)(c2ccc(-c3ccc([C@]4(O)C[N+](C)(C)CCO4)cc3)cc2)C1
InChIKey: JIWUESGGKYLPPG-PSWAGMNNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 414.55, ALogP 1.86, HBA 4, HBD 2, PSA 58.92, QED 0.75
Compound (SMILES): CC[N+](CC)(CC)COc1ccc(/C=C\c2ccccc2)cc1
InChIKey: QXMGSJSQHWXUQG-SEYXRHQNSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 310.46, ALogP 5.07, HBA 1, HBD 0, PSA 9.23, QED 0.38
Compound (SMILES): Cc1csc(SCCN2C(=O)c3ccccc3C2=O)n1
InChIKey: ISAUGXWKBPULRV-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 304.4, ALogP 2.84, HBA 5, HBD 0, PSA 50.27, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(C)cc3)c(=O)c3cc(F)ccc32)cc1
InChIKey: SULZVUVERDTJOJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 464.52, ALogP 4.23, HBA 5, HBD 1, PSA 85.24, QED 0.48
Compound (SMILES): NC(=NOC(=O)CC1CCCCC1)c1ccc([N+](=O)[O-])cc1
InChIKey: AMNFPRKGDZATTO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 305.33, ALogP 2.73, HBA 5, HBD 1, PSA 107.82, QED 0.3
Compound (SMILES): Cc1ccc(C(c2c(C)nn(-c3ccccc3)c2N)c2c(C)nn(-c3ccccc3)c2N)cc1
InChIKey: HHQHGWZZWYVUBK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 448.57, ALogP 5.33, HBA 6, HBD 2, PSA 87.68, QED 0.38
Compound (SMILES): CCOc1ccccc1Nc1nnc(SCc2ccc(C(=O)OC)o2)s1
InChIKey: QNAHAJLNYDKRBU-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 391.47, ALogP 4.35, HBA 9, HBD 1, PSA 86.48, QED 0.45
Compound (SMILES): Cc1[nH]c2ccccc2c1C1=CCNCC1
InChIKey: JLVLNPGKFHWCCQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: PUBCHEM_BIOASSAY: Dose Response assay for agonists of 5-Hydroxytryptamine (Serotonin) Receptor Subtype 1A (5HT1A). (Class of assay: confirmatory) [Related pubchem assays: 567, 574 ]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 212.3, ALogP 2.85, HBA 1, HBD 2, PSA 27.82, QED 0.75
Compound (SMILES): O=C(C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4cc(-c5ccco5)ccc4c3CCN2C1=O)NCCc1ccccn1
InChIKey: JCTRYPXONXQKTL-LTRPCDOLSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  7010 nM (pChEMBL 5.1539998054504395)
Descriptors: MW 677.85, ALogP 5.62, HBA 6, HBD 2, PSA 120.77, QED 0.23
Compound (SMILES): COCCn1c(C)cc(/C=C2\NC(=S)N(C)C2=O)c1C
InChIKey: KCDALZHGHWBPNN-WQLSENKSSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 293.39, ALogP 1.44, HBA 4, HBD 1, PSA 46.5, QED 0.67
Compound (SMILES): CCOC(=O)C1(S(=O)(=O)c2ccccc2)CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: RDQPGXJOUZSIHR-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 421.95, ALogP 3.71, HBA 5, HBD 0, PSA 63.68, QED 0.67
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1cccc(N2C(=O)C3C4CCC(C4)C3C2=O)c1
InChIKey: ARBNYEJGGHGLPK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 439.31, ALogP 4.24, HBA 3, HBD 1, PSA 66.48, QED 0.73
Compound (SMILES): OCc1cnc(S)n1CCOc1cccc(C(F)(F)F)c1
InChIKey: GAZPNJRIGPWEQC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 318.32, ALogP 2.76, HBA 5, HBD 2, PSA 47.28, QED 0.83
Compound (SMILES): CC(=O)c1cc2c(cc1NC(=O)c1ccc(C)cc1)OCCO2
InChIKey: LYMQXPZOSBGBAU-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 311.34, ALogP 3.22, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): O=C(c1cc2sccc2n1Cc1ccc(F)cc1)N1CCCc2ccccc21
InChIKey: OCCGECUUUGBYNI-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 390.48, ALogP 5.48, HBA 3, HBD 0, PSA 25.24, QED 0.45
Compound (SMILES): COc1cc(C(=O)N2CCN(Cc3ccccc3C(F)(F)F)CC2)cc(OC)c1OC
InChIKey: VAVAUBPUWOSJHM-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 438.45, ALogP 3.69, HBA 5, HBD 0, PSA 51.24, QED 0.69
Compound (SMILES): O=C(NCc1nnc(SC/C=C/c2ccccc2)o1)c1ccco1
InChIKey: IEMYTNHCBYWLFU-VMPITWQZSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 341.39, ALogP 3.4, HBA 6, HBD 1, PSA 81.16, QED 0.66
Compound (SMILES): O=C1CCCC2=C1C(c1ccccc1Cl)N=C(Nc1nc3ccccc3o1)N2
InChIKey: XSAYTXZACWKODG-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: qHTS Assay: Assay details and protocol: The primary assay monitored ATP depletion using Promega's KinaseGlo technology, where ATP levels are measured through luminescence generated from firefly luciferase, a bioluminescent ATP-dependent enzymes. ATP was held at 35 μM, near its reported KM value, and the KM for galactose was determined under the 1536-well assay conditions to be 50-100M (FIG. 1A). As well, the IC50 for a commercially available CD45 inhibitor (N-(9,10-dioxo-9,10-dihydrophenanthren-2-yl)pivalamide) was confirmed (previously found to inhibit GALK (FIG. 1B)). This was used as the positive control for the assay. The assay used 5 nM GALK and a 1 hr incubation time, which gave sufficient signal:background and stability for the HTS.
Measurement: IC50 = 2658.1 nM (pChEMBL 5.579999923706055)
Descriptors: MW 392.85, ALogP 4.6, HBA 6, HBD 2, PSA 79.52, QED 0.67
Compound (SMILES): O=C(COC(=O)COc1ccccc1Cl)Nc1ccccc1OC(F)F
InChIKey: CCTMNERXODMUJJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 385.75, ALogP 3.5, HBA 5, HBD 1, PSA 73.86, QED 0.7
Compound (SMILES): O=C(Nc1ccc(Oc2ccc3c(c2)C(=O)N(c2ccc(O)cc2)C3=O)cc1)c1cccs1
InChIKey: ZRMKNWYOYJXOFR-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 456.48, ALogP 5.3, HBA 6, HBD 2, PSA 95.94, QED 0.4
Compound (SMILES): COCCNC(=O)/C(C#N)=C/c1ccc(O)c([N+](=O)[O-])c1
InChIKey: WQCFFIZIRZDJBL-UXBLZVDNSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 291.26, ALogP 0.97, HBA 6, HBD 2, PSA 125.49, QED 0.26
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(=O)N3CCc4ccccc4C3)ccc12
InChIKey: RXZFMFFINHKLMO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 349.39, ALogP 3.07, HBA 4, HBD 0, PSA 59.75, QED 0.68
Compound (SMILES): Cn1c2ccccc2c2ncn(CCCN3CCOCC3)c(=O)c21
InChIKey: JBWFQVOWADATKL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 326.4, ALogP 1.61, HBA 6, HBD 0, PSA 52.29, QED 0.73
Compound (SMILES): CCn1c(=O)cc(SCC(=O)N2CCN(c3ccccc3OC)CC2)c2ccccc21
InChIKey: QZGDKQCKJCCSDF-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 437.57, ALogP 3.47, HBA 6, HBD 0, PSA 54.78, QED 0.55
Compound (SMILES): COc1cccc(C2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2Cc2cccnc2)c1
InChIKey: HCLBEDXJIRRWMK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 460.92, ALogP 4.89, HBA 5, HBD 2, PSA 91.34, QED 0.44
Compound (SMILES): COC(=O)c1cnc(N2CCCN(S(=O)(=O)c3ccccc3)CC2)nc1C(F)(F)F
InChIKey: NAZXGAKWCIMGPB-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPML3 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 444.44, ALogP 2.18, HBA 7, HBD 0, PSA 92.7, QED 0.67
Compound (SMILES): Cc1ccc(C(CC(=O)c2ccco2)SCCO)cc1
InChIKey: PIRIGGVEFQHHDW-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 290.38, ALogP 3.63, HBA 4, HBD 1, PSA 50.44, QED 0.79
Compound (SMILES): O=C1c2ccccc2NC2CCCCC12
InChIKey: CNUIUCCFNNKAKQ-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 201.27, ALogP 2.85, HBA 2, HBD 1, PSA 29.1, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(Oc3ccccc3)c2)o1
InChIKey: NAKSJTSBMZTHME-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 293.32, ALogP 4.63, HBA 3, HBD 1, PSA 51.47, QED 0.76
Compound (SMILES): COC(=O)CN1C(=S)N(Cc2ccccc2)C(=O)C1CC(=O)Nc1ccc(OC)cc1
InChIKey: JMIOZQIBNKSPPD-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 441.51, ALogP 2.19, HBA 6, HBD 1, PSA 88.18, QED 0.5
Compound (SMILES): O=C(c1ccco1)c1cn(Cc2ccccc2)c2ccccc12
InChIKey: JVMSPPYNADSTKP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 301.35, ALogP 4.51, HBA 3, HBD 0, PSA 35.14, QED 0.52
Compound (SMILES): COc1cccc(-c2ccc(C#N)c(SCC(=O)NCCc3ccccc3)n2)c1
InChIKey: UUMXHJGXCJCPNA-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 403.51, ALogP 4.08, HBA 5, HBD 1, PSA 75.01, QED 0.57
Compound (SMILES): CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCCc4ccccc43)ccc21
InChIKey: IQWRPLATZSASJM-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 416.46, ALogP 2.3, HBA 7, HBD 0, PSA 98.82, QED 0.59
Compound (SMILES): CCOC(=O)COc1ccc(C(c2c(C)n[nH]c2O)c2c(C)n[nH]c2O)cc1
InChIKey: SATLKUGMSLERRJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 386.41, ALogP 2.28, HBA 7, HBD 4, PSA 133.35, QED 0.46
Compound (SMILES): O=C(OCC(=O)N1CCc2ccccc21)c1cncc(Br)c1
InChIKey: APWKMZARUHJKBQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 361.2, ALogP 2.59, HBA 4, HBD 0, PSA 59.5, QED 0.79
Compound (SMILES): CCc1nc(NCc2ccco2)c2oc3ccccc3c2n1.Cl
InChIKey: CIPPQYBYKDSOQP-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 293.33, ALogP 4.14, HBA 5, HBD 1, PSA 64.09, QED 0.61
Compound (SMILES): CC(C)CCn1cc[n+](C2=C([N-]S(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)c1
InChIKey: DEIIGBDZWZUVEH-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 528.43, ALogP 4.59, HBA 5, HBD 0, PSA 91.19, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCCN2CCOCC2)Cc2cccc3ccccc23)cc1
InChIKey: NGCWJFOUXSYGTH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11134.5 nM (pChEMBL 4.949999809265137)
Descriptors: MW 454.59, ALogP 3.76, HBA 5, HBD 0, PSA 59.08, QED 0.49
Compound (SMILES): COc1cccc(-c2nc(NC(C)(C)C)c3ccccc3n2)c1O
InChIKey: UUWPJRYWDZWHQZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 323.4, ALogP 4.22, HBA 5, HBD 2, PSA 67.27, QED 0.76
Compound (SMILES): COc1cc(/C=C2/SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)ccc1O
InChIKey: SZESRDLHBLPEJF-LDADJPATSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID485352, AID488822, AID488842, AID488935]
Measurement: EC50 = 13050 nM (pChEMBL 4.880000114440918)
Descriptors: MW 453.55, ALogP 3.6, HBA 8, HBD 1, PSA 76.7, QED 0.48
Compound (SMILES): CN1CCN(C(=O)c2ccc(/C=C3\Sc4ccccc4N(Cc4ccccc4F)C3=O)cc2)CC1
InChIKey: NBGRRSVGTIFHDF-ITYLOYPMSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 487.6, ALogP 4.89, HBA 4, HBD 0, PSA 43.86, QED 0.49
Compound (SMILES): O=C(CSc1nc2nncc-2c(O)n1-c1ccccc1Br)NCc1ccccc1Cl
InChIKey: BTGRHUDUHDSYRW-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  2985.3 nM (pChEMBL 5.525000095367432)
Descriptors: MW 504.8, ALogP 4.3, HBA 7, HBD 2, PSA 92.93, QED 0.3
Compound (SMILES): c1ccc(-c2ccc3c(c2)NCCN3)cc1
InChIKey: PAZDSAAJZJBDOC-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 210.28, ALogP 3.19, HBA 2, HBD 2, PSA 24.06, QED 0.75
Compound (SMILES): COc1cccc(-n2c([S-])c(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)[n+]3cc(C(N)=O)ccc23)c1
InChIKey: JODKBRPGLNYBDM-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 567.65, ALogP 1.5, HBA 8, HBD 2, PSA 137.06, QED 0.26
Compound (SMILES): CC1CCC(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)CC1
InChIKey: PCCYYXILNWKOLC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 365.46, ALogP 1.09, HBA 6, HBD 1, PSA 90.17, QED 0.82
Compound (SMILES): CC(=O)Nc1ccc(C(=O)CSc2cc(C)c3cccc(C)c3n2)cc1
InChIKey: VPXPOPNDTZOUFG-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 364.47, ALogP 4.79, HBA 4, HBD 1, PSA 59.06, QED 0.52
Compound (SMILES): CC1(O)CC(c2ccc(Cl)cc2)=NN1C(=O)c1ccc(Cl)cc1
InChIKey: RGHNWONBUXGEPP-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 349.22, ALogP 3.95, HBA 3, HBD 1, PSA 52.9, QED 0.89
Compound (SMILES): CC1CCc2c(C(=O)NCCN3CCOCC3)csc2C1
InChIKey: GYKSCGXJFKGAFS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 308.45, ALogP 1.93, HBA 4, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): COc1cc(OC)cc(C(=O)NNC(=O)c2ccccn2)c1
InChIKey: QFJBNXIKNQOTSZ-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 301.3, ALogP 1.17, HBA 5, HBD 2, PSA 89.55, QED 0.83
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CN2CCCc3ccccc32)c1
InChIKey: WKBNIQHJYBJSSW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 435.55, ALogP 3.9, HBA 4, HBD 1, PSA 69.72, QED 0.64
Compound (SMILES): COc1ccc(-n2c(-c3ccccc3)nnc2-c2ccc(Cl)cc2)cc1
InChIKey: ZWZSVXAWIVNOFQ-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 361.83, ALogP 5.26, HBA 4, HBD 0, PSA 39.94, QED 0.5
Compound (SMILES): O=C(Oc1cccc(Nc2ncnc3ccccc23)c1)c1ccccc1Cl
InChIKey: RCXVWLCVTINCAH-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 375.82, ALogP 5.25, HBA 5, HBD 1, PSA 64.11, QED 0.39
Compound (SMILES): CN1CN(C)c2cccc3cccc1c23
InChIKey: BUJSJOGOWFOHMS-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 198.27, ALogP 2.68, HBA 2, HBD 0, PSA 6.48, QED 0.64
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: UMGISNJCVZPSLJ-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 449.39, ALogP 6.42, HBA 5, HBD 1, PSA 81.16, QED 0.34
Compound (SMILES): O=C(O)C(=O)O.OC(COCc1ccc(Cl)cc1)CN1CC=C(c2ccccc2)CC1
InChIKey: HZXCXOJSCJTXBN-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 357.88, ALogP 4.01, HBA 3, HBD 1, PSA 32.7, QED 0.81
Compound (SMILES): COCCn1c(SCC(=O)N2CCc3ccccc3C2)nc2cc(Cl)ccc2c1=O
InChIKey: QFYDSUPWCIHJJN-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 443.96, ALogP 3.37, HBA 6, HBD 0, PSA 64.43, QED 0.43
Compound (SMILES): COC(=O)/C(C(C)=O)=C(\C=C\C=C\C=C\N(C)C)N(C)C
InChIKey: MZZYBAIUIOHQLA-USJRQALFSA-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 292.38, ALogP 1.75, HBA 5, HBD 0, PSA 49.85, QED 0.24
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)CCCc3nc4ccccc4s3)CC2)cc1
InChIKey: DUPQALAKEGNMQS-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 407.54, ALogP 4.17, HBA 5, HBD 0, PSA 53.51, QED 0.58
Compound (SMILES): CCN(CC)C(=O)CSc1nnc(-c2cc(OC)cc(OC)c2)o1
InChIKey: ACLOHVDCPUHYNS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 351.43, ALogP 2.71, HBA 7, HBD 0, PSA 77.69, QED 0.68
Compound (SMILES): O=C(COC(=O)c1ccccc1Oc1ccccc1)NCc1ccco1
InChIKey: JTMCJWXNGFPQOW-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 351.36, ALogP 3.55, HBA 5, HBD 1, PSA 77.77, QED 0.66
Compound (SMILES): CCOc1ccccc1NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1
InChIKey: XBMGRGSOLXIDJI-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 464.57, ALogP 6.5, HBA 3, HBD 2, PSA 67.43, QED 0.3
Compound (SMILES): CCOc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)cc1
InChIKey: GHFBWVJCQOLKSW-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: PubChem BioAssay. Dose Response Assay for Formylpeptide Receptor (FPR) Ligands and Dose Response Counter-Screen Assay for Formylpeptide-Like-1 (FPRL1) Ligands.   (Class of assay: confirmatory) 
Measurement: Ki = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 404.42, ALogP 3.85, HBA 6, HBD 1, PSA 92.87, QED 0.6
Compound (SMILES): c1ccc2c(c1)Nc1nccnc1S2
InChIKey: GKPQIZGCLFSZOF-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 201.25, ALogP 2.68, HBA 4, HBD 1, PSA 37.81, QED 0.61
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1
InChIKey: UWIDUEGOKCNMDL-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 458.35, ALogP 4.73, HBA 4, HBD 1, PSA 65.79, QED 0.6
Compound (SMILES): CCOc1ccc(C(c2c(NC(=O)c3ccccc3)sc(C)c2C)N2CCN(C)CC2)cc1
InChIKey: ICDTVEJVZZSAAH-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 463.65, ALogP 5.35, HBA 5, HBD 1, PSA 44.81, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)CCC2CCCCC2=O)cc1
InChIKey: RLQZSFFTNHRXPJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 244.33, ALogP 3.72, HBA 2, HBD 0, PSA 34.14, QED 0.76
Compound (SMILES): COc1ccc2oc(C(=O)Nc3ccc(S(=O)(=O)N(C)C4CCN(C)CC4)cc3)c(C)c2c1
InChIKey: IYUDVJPNPKVAPG-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: MALME3 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 471.58, ALogP 3.72, HBA 6, HBD 1, PSA 92.09, QED 0.59
Compound (SMILES): N#Cc1cc(S(=O)(=O)c2ccccc2)c(N)nc1O
InChIKey: DEJOZQLLNRVNSV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 275.29, ALogP 1.07, HBA 6, HBD 2, PSA 117.07, QED 0.85
Compound (SMILES): S=C(Nc1ccc(Nc2ccccc2)cc1)NC1CCCCCC1
InChIKey: BSIRAFKJUYYSLV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 339.51, ALogP 5.44, HBA 2, HBD 3, PSA 36.09, QED 0.51
Compound (SMILES): Cc1ccc(-c2ccc(SCC(=O)Nc3cc(C)on3)nn2)cc1
InChIKey: YBGIIPJBBGDYFB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 340.41, ALogP 3.48, HBA 6, HBD 1, PSA 80.91, QED 0.72
Compound (SMILES): Cc1cc(C)cc(N(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)S(C)(=O)=O)c1
InChIKey: JVMXOYIONFKZSP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 479.63, ALogP 5.29, HBA 5, HBD 1, PSA 79.37, QED 0.41
Compound (SMILES): COc1cc(C(=O)Nc2ccc3c(c2)OCCO3)ccc1OC(C)C
InChIKey: SSOQYRTVEFFMIO-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 343.38, ALogP 3.51, HBA 5, HBD 1, PSA 66.02, QED 0.9
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)Nc1ccc2snnc2c1
InChIKey: NVXZEOZGOJOULQ-UHFFFAOYSA-N
Target: Epstein-Barr nuclear antigen 1 (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03211
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of the Epstein-Barr virus nuclear antigen 1 (EBNA-1). (Class of assay: confirmatory) [Related pubchem assays: 2292 (Confirmation (EBNA-1 inhibitors in triplicate)), 2328 (Counterscreen (ZTA inhibitors in triplicate)), 1955 (Summary (EBNA-1 inhibitors))]
Measurement: IC50 = 10077 nM (pChEMBL 5)
Descriptors: MW 320.38, ALogP 4.49, HBA 4, HBD 2, PSA 66.91, QED 0.57
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(C)o2)cc1
InChIKey: SAJPRXMLKBKOLO-JXMROGBWSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 348.38, ALogP 2.06, HBA 5, HBD 2, PSA 105.48, QED 0.8
Compound (SMILES): COc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)ccc1Oc1ccc([N+](=O)[O-])cn1
InChIKey: KQRQCLDXKNZRMK-XNTDXEJSSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 413.39, ALogP 4.73, HBA 7, HBD 1, PSA 126.96, QED 0.27
Compound (SMILES): CCOC(=O)NNc1ccc2nonc2c1[N+](=O)[O-]
InChIKey: MMYGCHWXDWRDHW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 267.2, ALogP 1.2, HBA 8, HBD 2, PSA 132.42, QED 0.62
Compound (SMILES): Cc1ccc(S(=O)(=O)N2c3ccccc3OCC2c2ccccc2)cc1
InChIKey: GUILGOKXFRKEOS-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 365.45, ALogP 4.32, HBA 3, HBD 0, PSA 46.61, QED 0.69
Compound (SMILES): Nc1ccccc1Nc1cc(-c2cccc(Cl)c2)nn1-c1ccccc1
InChIKey: HRYVJTWMPJASSO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 360.85, ALogP 5.52, HBA 4, HBD 2, PSA 55.87, QED 0.47
Compound (SMILES): CCOC(=O)c1c(-c2cccc([N+](=O)[O-])c2)csc1N
InChIKey: DLLNLXISNQAKJZ-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 292.32, ALogP 3.08, HBA 6, HBD 1, PSA 95.46, QED 0.53
Compound (SMILES): CCn1c(S)nnc1-c1cc(-c2ccc(OC(C)C)cc2)nc2ccccc12
InChIKey: FRGZPNLNFMKQRR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 390.51, ALogP 5.26, HBA 6, HBD 1, PSA 52.83, QED 0.47
Compound (SMILES): Cc1cc(C)c2sc(N(CCCN(C)C)C(=O)c3ccc(Br)s3)nc2c1.Cl
InChIKey: KOECNDBTGAYNEI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 452.44, ALogP 5.34, HBA 5, HBD 0, PSA 36.44, QED 0.51