lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N(Cc1nnc2n1CCCCC2)c1ccccc1
InChIKey: AHEYNPUBKGBBDR-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 395.89, ALogP 4.9, HBA 4, HBD 1, PSA 63.05, QED 0.68
Compound (SMILES): COc1ccccc1CSc1nc2n(n1)C(c1ccccc1)C(C(=O)Nc1ccc(C)cc1)=C(C)N2
InChIKey: BLXHRZGESFVKNL-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 497.62, ALogP 5.82, HBA 7, HBD 2, PSA 81.07, QED 0.31
Compound (SMILES): CCn1cnc2sc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(C)c2c1=O
InChIKey: YUJCEALHRBHAEI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 440.53, ALogP 2.47, HBA 8, HBD 0, PSA 76.9, QED 0.62
Compound (SMILES): CC1CCN(C(=O)Cn2c3ccccc3c3nc4n(c(=O)c32)CCCS4)CC1
InChIKey: MXMBOWGXAIDUJE-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase (SINGLE PROTEIN), Candida dubliniensis (strain CD36 / CBS 7987 / NCPF 3949 / NRRLY-17841) (Yeast)
UniProt: B9W6M3
Assay: PUBCHEM_BIOASSAY: Reversing Antifungal Drug Resistance Measured in Microorganism System Using Plate Reader - 2037-01_Inhibitor_Dose_DryPowder_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2007]
Measurement: AC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 396.52, ALogP 3.11, HBA 6, HBD 0, PSA 60.13, QED 0.62
Compound (SMILES): NCCCCCCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12
InChIKey: JLUUJHIQVIXTGT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 396.98, ALogP 4.85, HBA 3, HBD 2, PSA 72.19, QED 0.5
Compound (SMILES): O=S(=O)(Nc1ccc(Cl)cc1)c1ccc(N2CCOCC2)c(NC(=S)NCCN2CCOCC2)c1
InChIKey: BQPVUNDBXDYENK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 540.11, ALogP 2.6, HBA 7, HBD 3, PSA 95.17, QED 0.44
Compound (SMILES): O=C(OCc1nc2ccc(Cl)cc2n1CCO)c1ccccc1C(=O)c1ccccc1
InChIKey: WKSDOSJHJKJWLY-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 434.88, ALogP 4.27, HBA 6, HBD 1, PSA 81.42, QED 0.35
Compound (SMILES): CC(C)C1C(=O)NC(=S)N1S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: MAYSBDHEPYBARB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 354.5, ALogP 2.41, HBA 4, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): Cc1cc(N2CCOCC2)ncc1[N+](=O)[O-]
InChIKey: FZTHRNFPVUIJJD-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 223.23, ALogP 1.13, HBA 5, HBD 0, PSA 68.5, QED 0.56
Compound (SMILES): COc1ccc(N2CCN(C(CNC(=O)OCc3ccccc3)c3ccco3)CC2)cc1
InChIKey: UKRVAPHXMPOASZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 435.52, ALogP 4.08, HBA 6, HBD 1, PSA 67.18, QED 0.58
Compound (SMILES): CC1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3cccs3)C2C1
InChIKey: NQLGNUDZYAUBPL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.42, ALogP 3.59, HBA 5, HBD 1, PSA 97.39, QED 0.85
Compound (SMILES): CCOC(=O)CN1C(=O)C2Cc3ccccc3CN2C1=S
InChIKey: ZBTYJWXBYAWBOF-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 304.37, ALogP 1.1, HBA 4, HBD 0, PSA 49.85, QED 0.62
Compound (SMILES): CCCOc1ccc(N2C(=O)CC(NCCNc3ccc(S(=O)(=O)CC)cc3)C2=O)cc1
InChIKey: VDCZKNKYGSOCFS-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 459.57, ALogP 2.6, HBA 7, HBD 2, PSA 104.81, QED 0.39
Compound (SMILES): CS(=O)(=O)NCCSCc1c(F)cccc1Cl
InChIKey: VKRUNFRARYZYNK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 297.8, ALogP 2.26, HBA 3, HBD 1, PSA 46.17, QED 0.82
Compound (SMILES): Cc1nn(-c2ccccc2)c2sc(C(=O)OCn3nnc4ccccc4c3=O)cc12
InChIKey: VFZOFTPXFMRPBX-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 417.45, ALogP 3.31, HBA 9, HBD 0, PSA 91.9, QED 0.42
Compound (SMILES): C=CCOC(=O)NC(c1ccc(F)c(F)c1)C(C(=O)CCl)C(=O)OC
InChIKey: ORWDTNZMDJHHLX-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 375.76, ALogP 2.52, HBA 5, HBD 1, PSA 81.7, QED 0.33
Compound (SMILES): CCN(CC)CCCn1c(C)cc2c(c1=O)C(c1cccc(Cl)c1)C(C#N)=C(N)O2
InChIKey: FBKPWGLVLSABDX-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 426.95, ALogP 3.76, HBA 6, HBD 1, PSA 84.28, QED 0.73
Compound (SMILES): COCCNC(=O)c1cc(C(=O)CC(C)C)c[nH]1
InChIKey: NWJIPXSHDAXLHV-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 252.31, ALogP 1.62, HBA 3, HBD 2, PSA 71.19, QED 0.57
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)N2CCN(c3ccccc3F)CC2)CC1
InChIKey: HPTQGJYPQVYCEG-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 520.63, ALogP 2.7, HBA 6, HBD 1, PSA 103.02, QED 0.59
Compound (SMILES): CCOC(=O)c1cnc(SCC(=O)NCc2ccco2)nc1N
InChIKey: BCOLTYFGIKHAPK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.37, ALogP 1.24, HBA 8, HBD 2, PSA 120.34, QED 0.44
Compound (SMILES): CN(C(=O)C1=CC(c2ccc3c(c2)OCO3)=NS(=O)(=O)N1C)c1ccccc1
InChIKey: PDUAQNXJTQCGHJ-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 399.43, ALogP 1.94, HBA 5, HBD 0, PSA 88.51, QED 0.79
Compound (SMILES): Cc1ccccc1OCC(=O)N(Cc1ccc(N(C)C)cc1)C1CCS(=O)(=O)C1
InChIKey: HGLFRFOGEYXAQA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 416.54, ALogP 2.66, HBA 5, HBD 0, PSA 66.92, QED 0.69
Compound (SMILES): COc1ccc(C2/C=C\CN(CC(C)C)CC(=O)N2Cc2ccc(F)cc2)cc1
InChIKey: FZDZRMOMSMXZRC-PLNGDYQASA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 396.51, ALogP 4.43, HBA 3, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): COc1ccccc1OCCCc1c(C)n[nH]c1C
InChIKey: UWMSCFRJNQCGGZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.34, ALogP 3.05, HBA 3, HBD 1, PSA 47.14, QED 0.81
Compound (SMILES): N#Cc1nc(-c2ccc(OCc3ccc(Cl)cc3)cc2)oc1N1CCC(C(N)=O)CC1
InChIKey: FWNRLNIZKQWZFW-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: PUBCHEM_BIOASSAY: TR-FRET counterscreen for FAK inhibitors: dose-response biochemical high throughput screening assay to identify inhibitors of Proline-rich tyrosine kinase 2 (Pyk2). (Class of assay: confirmatory) [Related pubchem assays: 794, 727, 810 ]
Measurement: IC50 > 858 nM (pChEMBL 6.066999912261963)
Descriptors: MW 436.9, ALogP 4.15, HBA 6, HBD 1, PSA 105.38, QED 0.62
Compound (SMILES): CCOc1ccc(-n2ccnc2SCC(=O)Nc2cccc3ccccc23)cc1
InChIKey: YBNCXLPBAQUZJU-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 403.51, ALogP 5.16, HBA 5, HBD 1, PSA 56.15, QED 0.43
Compound (SMILES): Nc1c2c(nc3sc4c(c13)CCCC4)-c1ccccc1CC2
InChIKey: QDXAWXXELADXKG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 306.43, ALogP 4.52, HBA 3, HBD 1, PSA 38.91, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)C(=O)NN=C2CCCC2)cc1C
InChIKey: DVWIZGFPXUWPLS-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 273.34, ALogP 2.29, HBA 3, HBD 2, PSA 70.56, QED 0.64
Compound (SMILES): Cc1nc2ncnn2c(C)c1CCC(=O)O
InChIKey: NWSSSDXVQWXROX-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 220.23, ALogP 0.76, HBA 5, HBD 1, PSA 80.38, QED 0.83
Compound (SMILES): Cc1nc2ccccc2c(=O)n1NCc1cc(Br)cs1
InChIKey: PCGGDOHJVPLJOJ-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 350.24, ALogP 3.27, HBA 5, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): CCn1cc(C(=O)NCCCN(C)C)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21.Cl
InChIKey: USCSIWHIJAHVHW-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 417.53, ALogP 1.59, HBA 6, HBD 1, PSA 60.82, QED 0.69
Compound (SMILES): O=C(O)c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1[S+]2[O-]
InChIKey: PLLOPZCELZQFPM-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 395.41, ALogP 3.85, HBA 3, HBD 1, PSA 80.67, QED 0.68
Compound (SMILES): COc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(N3CCC(C)CC3)o2)cc1
InChIKey: PPJXRSZWGXKUJO-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 412.51, ALogP 4.42, HBA 6, HBD 0, PSA 72.64, QED 0.62
Compound (SMILES): CN1C[C@H](CO)C=C2c3cccc4[nH]cc(c34)C[C@@H]21
InChIKey: BIXJFIJYBLJTMK-BMIGLBTASA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 254.33, ALogP 2.03, HBA 2, HBD 2, PSA 39.26, QED 0.82
Compound (SMILES): Cn1c(SCCOc2ccccc2F)nc2ccccc2c1=O
InChIKey: TVTAVFJSSSRAJC-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 330.38, ALogP 3.24, HBA 5, HBD 0, PSA 44.12, QED 0.41
Compound (SMILES): Cn1c(=O)c2c(SCC(=O)NCc3ccco3)nc(-c3ccccc3Cl)nc2n(C)c1=O
InChIKey: VSOBPFOLLXMZMM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 471.93, ALogP 2.35, HBA 9, HBD 1, PSA 112.02, QED 0.34
Compound (SMILES): Cc1occc1C(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: QAESSJMBZMDWCW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 339.22, ALogP 3.86, HBA 3, HBD 0, PSA 36.69, QED 0.83
Compound (SMILES): CN(C)/C=C1\C=C2C(=O)c3ccccc3N2C1=O
InChIKey: XTONMKJWXCEIEE-CMDGGOBGSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 240.26, ALogP 1.56, HBA 3, HBD 0, PSA 40.62, QED 0.7
Compound (SMILES): CC(C)C(NS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2)C(=O)O
InChIKey: ZKZUQZYHFGMYJW-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 348.38, ALogP 1.79, HBA 4, HBD 3, PSA 112.57, QED 0.76
Compound (SMILES): O=C(NCc1ccco1)c1nc2ccccc2s1
InChIKey: LIQUEPWUXPKLNT-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 258.3, ALogP 2.82, HBA 4, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): CC(=O)C(=NNc1ccc2c(c1)OCO2)C(C)=O
InChIKey: XGVBWORGFIYSDK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 248.24, ALogP 1.36, HBA 6, HBD 1, PSA 76.99, QED 0.49
Compound (SMILES): Cc1ccc(-c2cc(C(=O)O)c3cc(Br)ccc3n2)s1
InChIKey: CLZOZMVUPORLTR-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 348.22, ALogP 4.73, HBA 3, HBD 1, PSA 50.19, QED 0.73
Compound (SMILES): COc1ccc(-n2c(=S)[nH]c3cc(C(=O)N4CCN(c5ccccc5)CC4)ccc3c2=O)cc1
InChIKey: OZZHSIIRWHJSEC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 472.57, ALogP 4.02, HBA 6, HBD 1, PSA 70.57, QED 0.45
Compound (SMILES): Cc1ccn2c(-c3csc(NCc4ccccc4)n3)c(C)nc2c1.Cl
InChIKey: QGHXHCVGEFMETR-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 334.45, ALogP 4.69, HBA 5, HBD 1, PSA 42.22, QED 0.59
Compound (SMILES): O=C1CC(c2ccsc2)c2ccc3ccccc3c2N1
InChIKey: HXCCUWVTWVOUGY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 279.36, ALogP 4.38, HBA 2, HBD 1, PSA 29.1, QED 0.7
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2c1O
InChIKey: WUGANDSUVKXMEC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 468.35, ALogP 4.29, HBA 5, HBD 3, PSA 103.7, QED 0.37
Compound (SMILES): Nc1ccc2nc(SCc3cccc(F)c3)sc2c1
InChIKey: ASFIAMZEHFOCEQ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 290.39, ALogP 4.31, HBA 4, HBD 1, PSA 38.91, QED 0.58
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-FXUDXRNXSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.37, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): O=C(NCc1ccncc1)c1ccc(Br)o1
InChIKey: JYLYOHZPIJWQHF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 281.11, ALogP 2.37, HBA 3, HBD 1, PSA 55.13, QED 0.94
Compound (SMILES): CCOc1ccc(/C=C2/SC(=O)NC2=S)cc1
InChIKey: MNAKBGVLXHCDLP-JXMROGBWSA-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 265.36, ALogP 3.21, HBA 4, HBD 1, PSA 38.33, QED 0.67
Compound (SMILES): Cc1cc(NC(=O)CSc2nccn2-c2cccc(C)c2C)no1
InChIKey: ASZKOQQPRCWLME-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 342.42, ALogP 3.52, HBA 6, HBD 1, PSA 72.95, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccc(Cl)cc2)c2ccccc2C)cc1
InChIKey: QNUUGVHHOYTPQL-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 489.06, ALogP 5.06, HBA 4, HBD 1, PSA 66.48, QED 0.34
Compound (SMILES): O=C(NCCC1=CCCCC1)c1cc2c(s1)CS(=O)(=O)C2
InChIKey: YXZZDXHBBADLKA-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 325.46, ALogP 2.8, HBA 4, HBD 1, PSA 63.24, QED 0.87
Compound (SMILES): COc1cc2c(cc1OC)C(C)N(C(=O)c1cccc([N+](=O)[O-])c1)CC2
InChIKey: AWWIWXNJNCIQQU-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50 = 8731 nM (pChEMBL 5.059999942779541)
Descriptors: MW 356.38, ALogP 3.37, HBA 5, HBD 0, PSA 81.91, QED 0.62
Compound (SMILES): CC(=O)Oc1cccc(N2C(=O)C3C4C=CC(C4=C(C)C)C3C2=O)c1
InChIKey: CXQNOOYZOVBXRL-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 337.38, ALogP 2.87, HBA 4, HBD 0, PSA 63.68, QED 0.36
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2cc3nc(-c4ccc(OC)cc4)cc(C(F)(F)F)n3n2)sc(C)c1C
InChIKey: LQJDXJVSNIVSPH-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 518.52, ALogP 5.53, HBA 8, HBD 1, PSA 94.82, QED 0.34
Compound (SMILES): Cc1c(C(=O)Nc2ccc3oc(-c4cccnc4)nc3c2)oc2ccccc12
InChIKey: BMYZTNBGRQWJGD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 369.38, ALogP 5.2, HBA 5, HBD 1, PSA 81.16, QED 0.47
Compound (SMILES): CC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2cccs2)cc1
InChIKey: VXZLRFFNODAIOP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 339.42, ALogP 4.43, HBA 4, HBD 1, PSA 59.3, QED 0.68
Compound (SMILES): CCN(CC)CC.O=C1NC(=S)S/C1=C1\Sc2ccccc2N1CCCS(=O)(=O)O
InChIKey: ICLRYXXYUPRCCF-BBJSDXRSSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 388.52, ALogP 2.19, HBA 7, HBD 2, PSA 86.71, QED 0.46
Compound (SMILES): O=C(CCCN1C(=O)CSc2ncccc21)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: JPGDSKDQMJAVDA-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 464.51, ALogP 3.67, HBA 5, HBD 0, PSA 56.75, QED 0.68
Compound (SMILES): CCCN1CCC(=O)N(CCSc2ccc(OC)cc2)CC1
InChIKey: IYMAOPHPEXXSCB-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 322.47, ALogP 2.73, HBA 4, HBD 0, PSA 32.78, QED 0.72
Compound (SMILES): Cc1noc(C)c1CSc1nc2sc(C)c(C)c2c(=O)n1C1CCCC1
InChIKey: MKHUVTUQPJOAFO-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response Follow up to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1915, 1914, 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 3132 nM (pChEMBL 5.5)
Descriptors: MW 389.55, ALogP 5.09, HBA 7, HBD 0, PSA 60.92, QED 0.46
Compound (SMILES): COc1cc(OC)cc(C(=O)NCC2CCCO2)c1
InChIKey: ILJONPJZHPFFMA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 265.31, ALogP 1.61, HBA 4, HBD 1, PSA 56.79, QED 0.88
Compound (SMILES): CN(C)c1nc(C(=O)Nc2ccccc2)nc(N(C)C)n1
InChIKey: PGQUBLAWTZLYOF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 286.34, ALogP 1.26, HBA 6, HBD 1, PSA 74.25, QED 0.91
Compound (SMILES): Oc1ccc(O)c2c(O)cccc12
InChIKey: NHEVNUARLCWEED-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 176.17, ALogP 1.96, HBA 3, HBD 3, PSA 60.69, QED 0.54
Compound (SMILES): CCCCN(CCCNC(=O)c1cc(Nc2ccc(OC)cc2)nc2ccccc12)Cc1ccccc1
InChIKey: LPBPWOLNUROWGA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 496.66, ALogP 6.41, HBA 5, HBD 2, PSA 66.49, QED 0.21
Compound (SMILES): CS(=O)(=O)N1CCc2cc(S(=O)(=O)Nc3ccc4oc5c(c4c3)CCCC5)ccc21
InChIKey: BTKNCOCAXKQCEZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 446.55, ALogP 3.43, HBA 5, HBD 1, PSA 96.69, QED 0.66
Compound (SMILES): CCCCCCN1C(=O)NC(=O)/C(=C\NC2CCN(Cc3ccccc3)CC2)C1=O
InChIKey: MLVMSAHZSBXQGQ-CAPFRKAQSA-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 412.53, ALogP 2.78, HBA 5, HBD 2, PSA 81.75, QED 0.37
Compound (SMILES): CNS(=O)(=O)c1cc2c3c(cccc3c1)C(=O)NC2=O
InChIKey: NHMBUKSMTNSDQF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 290.3, ALogP 0.63, HBA 4, HBD 2, PSA 92.34, QED 0.79
Compound (SMILES): CC1(OC(=O)CCc2ccccc2)C(=O)C=C2C=C(c3ccc(C#N)cc3)N(Cc3ccc4c(c3)OCO4)C=C2C1=O
InChIKey: UJMAUFIQSDZHDZ-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 558.59, ALogP 5.04, HBA 8, HBD 0, PSA 105.93, QED 0.29
Compound (SMILES): CCC(Oc1ccccc1)C(=O)Nc1nnc(C(F)(F)F)s1
InChIKey: LFDZVIBSCFKXSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 331.32, ALogP 3.35, HBA 5, HBD 1, PSA 64.11, QED 0.91
Compound (SMILES): Oc1nc(CSc2nnc(-c3ccccc3)n2C2CCCCC2)nc2ccccc12
InChIKey: DNFFPKBEMIUUBU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 417.54, ALogP 5.39, HBA 7, HBD 1, PSA 76.72, QED 0.44
Compound (SMILES): Cc1ccc(-c2nc(SCC(=O)NCCN3C(=O)CSC3=O)[nH]c2-c2ccc(C)cc2)cc1
InChIKey: SFJJQQXFNQMFSW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 480.62, ALogP 4.26, HBA 6, HBD 2, PSA 95.16, QED 0.47
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(N=Nc2ccccc2)c1C
InChIKey: NSYVELCZFDTSSE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 271.32, ALogP 4.22, HBA 4, HBD 1, PSA 66.81, QED 0.67
Compound (SMILES): CCc1nnc(NC(=O)CSc2ncnc3c2cnn3-c2ccc(OC)cc2)s1
InChIKey: SNMDECQQGXWLIV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 427.52, ALogP 2.97, HBA 10, HBD 1, PSA 107.71, QED 0.35
Compound (SMILES): CCc1cc(O)n2nc(C)c(-c3ccc(OC)cc3)c2n1
InChIKey: ZATNCGATXUKNRV-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 283.33, ALogP 2.98, HBA 5, HBD 1, PSA 59.65, QED 0.8
Compound (SMILES): CC(C)(C)Nc1ncnc2c1cnn2-c1ccccc1
InChIKey: XZUAMWUIKKNSDI-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 267.34, ALogP 3.03, HBA 5, HBD 1, PSA 55.63, QED 0.78
Compound (SMILES): CC(C)OCCCNC(=O)C(C)Oc1ccccc1
InChIKey: QOIYSSZEDOXSKE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 265.35, ALogP 2.39, HBA 3, HBD 1, PSA 47.56, QED 0.73
Compound (SMILES): SC1=Nc2ccccc2Sc2ccc(Cl)cc21
InChIKey: NHNYREKBGAZJQZ-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 277.8, ALogP 4.81, HBA 2, HBD 1, PSA 12.36, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)c2cccnc2)cc1S(=O)(=O)N(C)C
InChIKey: YORLUEKALAHEMX-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 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 319.39, ALogP 1.89, HBA 4, HBD 1, PSA 79.37, QED 0.93
Compound (SMILES): COc1ccc2oc(=N)c(-c3nnc4n3CCCCC4)cc2c1
InChIKey: HRQKZPDYMOIBBH-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 310.36, ALogP 2.91, HBA 6, HBD 1, PSA 76.93, QED 0.79
Compound (SMILES): CC(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)O
InChIKey: RJPJBRVAOGKWOD-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 310.31, ALogP 3.31, HBA 4, HBD 1, PSA 76.74, QED 0.75
Compound (SMILES): CCN1CCN(CC(=O)Nc2ccc3c(c2)OCO3)C(=O)C1=O
InChIKey: CSQPLTJCNGWBKP-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 319.32, ALogP 0.04, HBA 5, HBD 1, PSA 88.18, QED 0.79
Compound (SMILES): COc1cc(-c2nnc(-c3ccc(S(=O)(=O)c4ccccc4)cc3)o2)cc(OC)c1OC
InChIKey: ZJTHFQYLPMJZBQ-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 452.49, ALogP 4.26, HBA 8, HBD 0, PSA 100.75, QED 0.41
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccc(C)c(C)c4)cs3)cc2)no1.Cl
InChIKey: ZXZIHEMLRVVVBR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 440.55, ALogP 5.27, HBA 7, HBD 2, PSA 97.12, QED 0.42