lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIKey: NDQSYSWVFRMLQP-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 500.96, ALogP 4.9, HBA 6, HBD 2, PSA 121.65, QED 0.35
Compound (SMILES): Cc1ccc2nc(-c3ccccc3Cl)cc(C(=O)Nc3cc(C)on3)c2c1
InChIKey: LBUMKMIVJDQDNB-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 377.83, ALogP 5.41, HBA 4, HBD 1, PSA 68.02, QED 0.52
Compound (SMILES): O=C(c1cn(-c2ccccc2)nc1-c1cccs1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: JQYPMAWMBDCPEJ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 432.52, ALogP 4.7, HBA 5, HBD 0, PSA 41.37, QED 0.47
Compound (SMILES): O=C(COc1ccc(Cl)cc1)NCCC1=CCCCC1
InChIKey: YQLUOPVYFRFEOH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 293.79, ALogP 3.73, HBA 2, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): O=C(NCc1cccs1)c1ccc([N+](=O)[O-])cc1Cl
InChIKey: MYPRHMBYKCMVNA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 296.74, ALogP 3.24, HBA 4, HBD 1, PSA 72.24, QED 0.7
Compound (SMILES): S=C(NCCCc1ccccc1)Nc1ccccc1Cl
InChIKey: HLESNLDLVYVEGQ-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1424, AID1448]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 304.85, ALogP 4.26, HBA 1, HBD 2, PSA 24.06, QED 0.64
Compound (SMILES): CC(C)(C)C(=O)Cn1ncc(N2CCOCC2)c(Br)c1=O
InChIKey: MHXYMONCAOCCQU-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 22492.1 nM (pChEMBL 4.650000095367432)
Descriptors: MW 358.24, ALogP 1.46, HBA 6, HBD 0, PSA 64.43, QED 0.82
Compound (SMILES): CCc1nnc(NC(=O)NC(C)(C)C)s1
InChIKey: ACFUSCXJAOUIHE-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 228.32, ALogP 2.02, HBA 4, HBD 2, PSA 66.91, QED 0.81
Compound (SMILES): CC(C)c1ccccc1NC(=O)COC(=O)C1(C)CC1(Cl)Cl
InChIKey: OVLCZDJNCSZKHG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 344.24, ALogP 3.88, HBA 3, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(Cl)c(OC)c1
InChIKey: BZXYBUBCQYBQTM-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 277.77, ALogP 2.38, HBA 3, HBD 0, PSA 46.61, QED 0.83
Compound (SMILES): O=C(COC(=O)c1ccncc1)c1ccc([N+](=O)[O-])cc1
InChIKey: PLYVWPQINUEOOI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 286.24, ALogP 2.03, HBA 6, HBD 0, PSA 99.4, QED 0.36
Compound (SMILES): O=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1O)C1CCCCC1
InChIKey: XLJYPSVQUIAXLX-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 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 323.37, ALogP 2.69, HBA 5, HBD 3, PSA 104.5, QED 0.34
Compound (SMILES): COc1cc2c(cc1OC)CN(C(S)=Nc1c(C)cccc1C)CC2
InChIKey: IPXWFXPSRCERMM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 356.49, ALogP 4.3, HBA 3, HBD 1, PSA 34.06, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(c2ccc(-c3ccccc3)nn2)CC1
InChIKey: WSDSYENNNXQWGH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 346.43, ALogP 3.48, HBA 5, HBD 0, PSA 41.49, QED 0.72
Compound (SMILES): O=C(COC(=O)c1ccc(Cl)s1)c1ccc[nH]1
InChIKey: UREFXBIJJUBMSM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 269.71, ALogP 2.77, HBA 4, HBD 1, PSA 59.16, QED 0.69
Compound (SMILES): CN=C(S)N(Cc1cc2cc(C)cc(C)c2nc1O)C1CCCC1
InChIKey: ZVSDCNJUNROJKR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 343.5, ALogP 4.22, HBA 3, HBD 2, PSA 48.72, QED 0.5
Compound (SMILES): Nn1c(=O)c2ccccc2n2c(SCc3ccc(C(F)(F)F)cc3)nnc12
InChIKey: CCNCNPDCPOSHTA-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) [Related pubchem assays: 1490 (qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase)), 1819 (Probe Development Summary of Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase))]
Measurement: Potency = 52673.2 nM (pChEMBL 4.28000020980835)
Descriptors: MW 391.38, ALogP 3.07, HBA 7, HBD 1, PSA 78.21, QED 0.43
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nc(C)nc4c3oc3ccccc34)cc2)CC1.Cl
InChIKey: KQEWWCQMRGIPKN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 401.47, ALogP 4.1, HBA 6, HBD 1, PSA 74.5, QED 0.56
Compound (SMILES): CCc1ccccc1N1C(=O)C2CC(C)=C(C)CC2C1=O
InChIKey: MROAUAZYCIFIHJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 283.37, ALogP 3.48, HBA 2, HBD 0, PSA 37.38, QED 0.62
Compound (SMILES): CCCC(=O)c1ccc(N2CCCCC2)c(F)c1
InChIKey: GPYJLAVAELCLCJ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 249.33, ALogP 3.8, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): COC(=O)c1ccccc1NC(=O)Cn1c(-c2nonc2N)nc2ccccc21
InChIKey: PURJOKFQUJNOJE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 392.38, ALogP 2.09, HBA 9, HBD 2, PSA 138.16, QED 0.49
Compound (SMILES): O=C(NN=C1C2CC3CC1CC(Cl)(C3)C2)c1cccs1
InChIKey: CUEIPMSFHWBZPX-LGMDPLHJSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 308.83, ALogP 3.65, HBA 3, HBD 1, PSA 41.46, QED 0.66
Compound (SMILES): COc1ccc(S(=O)(=O)NCc2ccc3c(c2)cc(C)n3C)cc1
InChIKey: CNISVKFXGVWDNN-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 344.44, ALogP 2.97, HBA 4, HBD 1, PSA 60.33, QED 0.77
Compound (SMILES): N#Cc1ccccc1NC(=O)CC1c2ccccc2Oc2ccccc21
InChIKey: CJGDBCUPDVJWOB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 340.38, ALogP 4.82, HBA 3, HBD 1, PSA 62.12, QED 0.74
Compound (SMILES): Oc1nc2cc3c(cc2cc1C(c1nnnn1Cc1ccccc1)N1CCCc2ccccc21)OCO3
InChIKey: WAOIZIWIJZDWOZ-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 492.54, ALogP 4.25, HBA 9, HBD 1, PSA 98.42, QED 0.39
Compound (SMILES): CSCCC(NC(=O)c1ccco1)C(=O)OCC(=O)Nc1ncc(Cl)c(C)c1Cl
InChIKey: KJQKTIRRGCJJJQ-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 460.34, ALogP 3.32, HBA 7, HBD 2, PSA 110.53, QED 0.55
Compound (SMILES): COc1ccc(-c2c[n+](CC(=O)OC3CC(C)CCC3C(C)C)c3n2CCC3)cc1.[Cl-]
InChIKey: FIVURRSVIOUGBX-UHFFFAOYSA-M
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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 411.57, ALogP 4.4, HBA 4, HBD 0, PSA 44.34, QED 0.52
Compound (SMILES): Cc1ccc(C)c2nc(O)c(CCNC(=O)c3ccc4c(c3)OCO4)cc12
InChIKey: LSDSAGWMIASUKV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.4, ALogP 3.26, HBA 5, HBD 2, PSA 80.68, QED 0.74
Compound (SMILES): O=C1C=C(NC2CCCC2)CC(c2ccccc2)C1
InChIKey: BZQNXHSOCBDSNX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 255.36, ALogP 3.55, HBA 2, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): CC(O)CNc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1[N+](=O)[O-]
InChIKey: YOEHTRBCGIIBHK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 354.37, ALogP 2.3, HBA 7, HBD 2, PSA 110.29, QED 0.54
Compound (SMILES): Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC(C(=O)NC4CCCc5ccccc54)C3)ccc21
InChIKey: DKMABXCXWSMXRS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 469.56, ALogP 2.73, HBA 6, HBD 1, PSA 101.62, QED 0.63
Compound (SMILES): CCCCC(=O)Nc1nnc(/C=C/c2ccc(OC)cc2)s1
InChIKey: ZCCFRPHKOMGCMX-DHZHZOJOSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 317.41, ALogP 3.85, HBA 5, HBD 1, PSA 64.11, QED 0.84
Compound (SMILES): O=C(Nc1nnc(SCCC2OCCO2)s1)C1CC(=O)N(c2ccc(F)cc2)C1
InChIKey: OYEJNLGOVODWBN-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 438.51, ALogP 2.52, HBA 8, HBD 1, PSA 93.65, QED 0.52
Compound (SMILES): CCCn1c(SCc2nc(O)c3c(C)c(C)sc3n2)nc2ccccc2c1=O
InChIKey: JTIXAEZLCCVFDJ-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 71940 nM (pChEMBL 4.139999866485596)
Descriptors: MW 412.54, ALogP 4.43, HBA 8, HBD 1, PSA 80.9, QED 0.39
Compound (SMILES): COc1cccc(C2=NOC(C(=O)N3CCN(Cc4ccccc4)CC3)C2)c1OC
InChIKey: DUAVUBPTAGPTQZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 409.49, ALogP 2.54, HBA 6, HBD 0, PSA 63.6, QED 0.73
Compound (SMILES): CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)C2c2cccnc2)c1
InChIKey: XNWSRKMHOFTJDY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 437.5, ALogP 2.39, HBA 7, HBD 1, PSA 92.2, QED 0.63
Compound (SMILES): O=C(CNC(=O)c1ccco1)OCC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: XEHHJKGFLUHKLP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 332.27, ALogP 1.34, HBA 7, HBD 1, PSA 128.75, QED 0.35
Compound (SMILES): C=CCn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)c1ccc(Cl)cc1
InChIKey: XMQLSSULHLPDAC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 446.99, ALogP 4.13, HBA 7, HBD 1, PSA 76.88, QED 0.29
Compound (SMILES): c1ccc(-n2cc(CN3CCC(N4CCOCC4)CC3)c(-c3ccc4c(c3)OCO4)n2)cc1
InChIKey: VHMHLMSQYILRJP-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 446.55, ALogP 3.56, HBA 7, HBD 0, PSA 51.99, QED 0.6
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])s1)N1CCCc2ccccc21
InChIKey: CRNAMWRNIVCQDL-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 11222 nM (pChEMBL 4.949999809265137)
Descriptors: MW 288.33, ALogP 3.25, HBA 4, HBD 0, PSA 63.45, QED 0.63
Compound (SMILES): O=C(COc1ccccc1[N+](=O)[O-])N1CCC(Cc2ccccc2)CC1
InChIKey: CWNSCZIWIVJSHW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 354.41, ALogP 3.45, HBA 4, HBD 0, PSA 72.68, QED 0.59
Compound (SMILES): CCOC(=O)/C(C#N)=C1/C=CN(C)C(C)=N1
InChIKey: CLEFFSLGCBQTLS-KTKRTIGZSA-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 219.24, ALogP 1.2, HBA 5, HBD 0, PSA 65.69, QED 0.4
Compound (SMILES): CCOCCCNC(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1
InChIKey: XSTITQYYSNLZTR-JLHYYAGUSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 472.56, ALogP 2.54, HBA 6, HBD 1, PSA 102.01, QED 0.31
Compound (SMILES): COc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)NCc3ccco3)c2C)cc1
InChIKey: BECVXQWUNWUMBC-LDADJPATSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 375.43, ALogP 3.92, HBA 5, HBD 1, PSA 80.19, QED 0.52
Compound (SMILES): CCOC(=O)c1ccc(S(=O)(=O)NNC(=O)c2cccc(N(C)C)c2)cc1
InChIKey: DHTAYTRYVYIWON-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 391.45, ALogP 1.55, HBA 6, HBD 2, PSA 104.81, QED 0.55
Compound (SMILES): CCC(Cc1ccccc1)NC(=O)CN1C(=O)CSc2ncccc21
InChIKey: XALIVGVMFVGUBJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 355.46, ALogP 2.66, HBA 4, HBD 1, PSA 62.3, QED 0.87
Compound (SMILES): COc1cc(C(=O)NC2CC(C)(C)NC(C)(C)C2)cc(OC)c1OC
InChIKey: FDBLTKJEPIHGOU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 350.46, ALogP 2.75, HBA 5, HBD 2, PSA 68.82, QED 0.85
Compound (SMILES): O=C(C1CC1)N(CCN(C(=O)C1CC1)c1ccccc1)c1ccccc1
InChIKey: NNUFTGOFAJHOIX-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 348.45, ALogP 3.87, HBA 2, HBD 0, PSA 40.62, QED 0.76
Compound (SMILES): CCn1c(COc2ccccc2C)nnc1SCC(=O)CC(=O)Nc1ccccc1
InChIKey: SPGIBHCCDZMNQT-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 424.53, ALogP 3.88, HBA 7, HBD 1, PSA 86.11, QED 0.39
Compound (SMILES): CN1CCc2cc3c(c4c2C1CC41CCC(=NO)CC1)OCO3
InChIKey: QSAYUFLRSCGDQM-UNOMPAQXSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.39, ALogP 2.99, HBA 5, HBD 1, PSA 54.29, QED 0.59
Compound (SMILES): CCOC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccco1
InChIKey: UMGIPGWSVDLYDW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 344.39, ALogP 2.69, HBA 7, HBD 0, PSA 74.33, QED 0.39
Compound (SMILES): CCOc1cccc2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)nc12.Cl
InChIKey: WDFIVYCTDPLESA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 544.74, ALogP 4.86, HBA 7, HBD 0, PSA 83.05, QED 0.36
Compound (SMILES): Cc1cccc2c(O)c(C(=O)N3CCCCCC3)cnc12
InChIKey: ZPMDIKYEPHEDMB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 284.36, ALogP 3.27, HBA 3, HBD 1, PSA 53.43, QED 0.87
Compound (SMILES): COC(=O)/C=C/C=C(C)/C=C/C=C(C)/C=C\C=C(C)\C=C/C=C(C)\C=C/C(=O)O
InChIKey: PETQSXXQDKKRJS-OWLMNNLMSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 394.51, ALogP 5.81, HBA 3, HBD 1, PSA 63.6, QED 0.29
Compound (SMILES): COc1ccc(OCC(=O)N2CCN(Cc3nc4cc([N+](=O)[O-])ccc4n3C)CC2)cc1
InChIKey: ZFXPTVMUALDCEN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 439.47, ALogP 2.21, HBA 8, HBD 0, PSA 102.97, QED 0.41
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)N1CCN(C(=O)c2ccco2)CC1
InChIKey: AGRZNUDYTXAQTF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 402.41, ALogP 1.98, HBA 7, HBD 1, PSA 118.16, QED 0.58
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc3oc(=O)c4[nH]c(=O)c(=O)n(C)c4c3c2)cc1
InChIKey: NEKWOFOCHXTXHW-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 22710 nM (pChEMBL 4.639999866485596)
Descriptors: MW 429.41, ALogP 1.14, HBA 8, HBD 2, PSA 140.47, QED 0.28
Compound (SMILES): O=C(COC(=O)c1ccc(Br)o1)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIKey: ZVYFDCBSYFZFHW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 485.36, ALogP 3.4, HBA 6, HBD 1, PSA 105.92, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)c2c(C)ccc(S(=O)(=O)NC(C)(C)C)c2C)cc1
InChIKey: NSGUAKINHHSWMG-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 424.59, ALogP 3.51, HBA 4, HBD 1, PSA 83.55, QED 0.8
Compound (SMILES): COc1cccc(CSc2nnnn2-c2ccc(O)cc2)c1
InChIKey: RPFUUGTXMJYBLL-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 314.37, ALogP 2.67, HBA 7, HBD 1, PSA 73.06, QED 0.73
Compound (SMILES): CCCN1C(=O)c2ccc(C(=O)NCc3ccco3)cc2C1=O
InChIKey: KLAKTBJHBDQVEA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 312.32, ALogP 2.22, HBA 4, HBD 1, PSA 79.62, QED 0.86
Compound (SMILES): COc1ccc(C2NN=C(c3ccc(C)cc3)S2)cc1
InChIKey: WHIKUWRYYARDGQ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 284.38, ALogP 3.7, HBA 4, HBD 1, PSA 33.62, QED 0.93
Compound (SMILES): O=C1c2cccc3c(O)ccc(c23)C(=O)N1Cc1ccccc1
InChIKey: WJOXYTHYWUBLQU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 303.32, ALogP 3.34, HBA 3, HBD 1, PSA 57.61, QED 0.74
Compound (SMILES): Cc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3C)cc2)o1
InChIKey: AHMPDXQALKPONO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 364.43, ALogP 2.19, HBA 6, HBD 1, PSA 105.4, QED 0.89
Compound (SMILES): COc1cccc(C(C#N)N2CCCCC2)c1O
InChIKey: QXMYSEITVKCXRB-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 246.31, ALogP 2.45, HBA 4, HBD 1, PSA 56.49, QED 0.89
Compound (SMILES): Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1cccc(S(=O)(=O)NCc2ccco2)c1
InChIKey: DHEOFDCBWHERGO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 489.91, ALogP 4.77, HBA 6, HBD 2, PSA 114.44, QED 0.39
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)CCS(=O)(=O)c2cccc3nonc23)CC1
InChIKey: PTANRCXZRPKOCY-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 448.93, ALogP 2.7, HBA 7, HBD 0, PSA 96.61, QED 0.59
Compound (SMILES): Cc1nc2c(C(=O)O)cnn2c(C)c1Cc1ccccc1F
InChIKey: RZRCCDPNNDQDME-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 299.31, ALogP 2.77, HBA 4, HBD 1, PSA 67.49, QED 0.81
Compound (SMILES): Cc1nc2sc3c(c2c(=N)n1N)CCCC3
InChIKey: QBNDSOGYMBFNTN-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 234.33, ALogP 1.48, HBA 5, HBD 2, PSA 67.69, QED 0.68
Compound (SMILES): CC(C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc([N+](=O)[O-])cc1
InChIKey: BIFWVGRHMXQOFP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 397.43, ALogP 2.77, HBA 6, HBD 0, PSA 85.15, QED 0.57
Compound (SMILES): CCn1cc(C(=O)Nc2sc(C)c(C)c2C(=O)OC)cn1
InChIKey: SCGWZOYPLUBPDQ-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 307.38, ALogP 2.62, HBA 6, HBD 1, PSA 73.22, QED 0.88
Compound (SMILES): CN1c2ccccc2-c2nc3ccccc3n2C1c1ccncc1
InChIKey: HHDYYTVALIONSZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 312.38, ALogP 4.1, HBA 4, HBD 0, PSA 33.95, QED 0.53
Compound (SMILES): Cc1cc(O)[nH]c2nnc(-c3ccccc3)c1-2
InChIKey: GVUZTAQXZLRFAL-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 225.25, ALogP 2.59, HBA 3, HBD 2, PSA 61.8, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)COc2ccc(-n3ccnc3)cc2)cc1Cl
InChIKey: NLXVAPVDQSBRSV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 341.8, ALogP 3.85, HBA 4, HBD 1, PSA 56.15, QED 0.77
Compound (SMILES): CCOC(=O)C1=NN(N=O)C2(CC(=O)N(c3cc(C)cc(C)c3)C2=O)C1
InChIKey: QPPRGLFVGFFXKF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 358.35, ALogP 1.61, HBA 7, HBD 0, PSA 108.71, QED 0.46
Compound (SMILES): O=c1cc(-c2ccccc2Cl)oc2c(NS(=O)(=O)c3ccccc3OC(F)(F)F)ccc(O)c12
InChIKey: IKLZZXGYISJRGG-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 511.86, ALogP 5.52, HBA 6, HBD 2, PSA 105.84, QED 0.34
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc3ccccc3[nH]2)c1
InChIKey: VBTBIOUHEYUSJG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 440.91, ALogP 4.29, HBA 4, HBD 2, PSA 95.16, QED 0.48
Compound (SMILES): COc1cc(C(C)=O)ccc1OCC(=O)c1cc(C)n(C2CC2)c1C
InChIKey: GZLFSVRFNIJACX-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 341.41, ALogP 3.91, HBA 5, HBD 0, PSA 57.53, QED 0.72
Compound (SMILES): CN1c2ccccc2C(C)(C)[C@]12C=Cc1cc(O)ccc1O2
InChIKey: UHRBDHPBCHWWAG-LJQANCHMSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 293.37, ALogP 3.92, HBA 3, HBD 1, PSA 32.7, QED 0.8
Compound (SMILES): C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)NC(=O)NCc1ccco1
InChIKey: KUHFYDWKHMVTND-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 445.48, ALogP 2.89, HBA 8, HBD 2, PSA 111.28, QED 0.36
Compound (SMILES): COc1ccc(C(=O)Nc2ncc3c(n2)-c2ccccc2CC3)cc1
InChIKey: LTVQIFFBUBKSPP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 7380 nM (pChEMBL 5.130000114440918)
Descriptors: MW 331.38, ALogP 3.5, HBA 4, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): Cc1ccc(S(=O)(=O)C2(C(=O)O)CCCC2)cc1C
InChIKey: OLJLBERQLGMFSY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 282.36, ALogP 2.47, HBA 3, HBD 1, PSA 71.44, QED 0.92
Compound (SMILES): COc1cc(-c2nnc(-c3ccccc3)o2)cc(OC)c1OC
InChIKey: FSBUWEPMXPKRBG-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 312.33, ALogP 3.43, HBA 6, HBD 0, PSA 66.61, QED 0.72
Compound (SMILES): Cn1ncc(Cl)c1C(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: BGWNFDXSFCUDOA-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 293.8, ALogP 2.63, HBA 3, HBD 1, PSA 46.92, QED 0.91
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])cc1)N(C1=NCCCCS1)c1ccccc1
InChIKey: KGRWKVWEOQGIKG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 355.42, ALogP 4.12, HBA 5, HBD 0, PSA 75.81, QED 0.61
Compound (SMILES): Clc1ccc(-c2ccc(SCc3ccccn3)nn2)cc1
InChIKey: ANGJLDWAVZOCAK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 313.81, ALogP 4.48, HBA 4, HBD 0, PSA 38.67, QED 0.67
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1cc(-c2ccco2)on1
InChIKey: SXQHGYZNCQSCGN-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 286.26, ALogP 3, HBA 4, HBD 1, PSA 68.27, QED 0.8