lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)C(C)(C)C)cc2)cc1
InChIKey: XUXUPIZUJRFKTB-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 4.49, HBA 4, HBD 2, PSA 92.34, QED 0.77
Compound (SMILES): Cc1cc(NCCCN2CCOCC2)n2ncc(-c3ccc(Cl)cc3)c2n1
InChIKey: SBFMYJSRQFTRIZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 385.9, ALogP 3.49, HBA 6, HBD 1, PSA 54.69, QED 0.66
Compound (SMILES): CCOC(=O)c1sc(NC(=S)NC(=O)c2cccc(OC)c2)nc1C
InChIKey: PXFWBTOLJMMQOY-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 379.46, ALogP 2.76, HBA 7, HBD 2, PSA 89.55, QED 0.61
Compound (SMILES): COC(S)=NC(=NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1
InChIKey: QEPTWSWBHJTZJR-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.87, ALogP 3.41, HBA 3, HBD 1, PSA 68.09, QED 0.51
Compound (SMILES): COC(=O)c1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCN2CCOCC2)cc1
InChIKey: BBCHPYUBMHZECL-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  11600 nM (pChEMBL 4.935999870300293)
Descriptors: MW 482.92, ALogP 3.11, HBA 7, HBD 0, PSA 89.29, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1)C(N)=O
InChIKey: FUABIUNWVAMCAL-IBGZPJMESA-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 401.51, ALogP 2.1, HBA 4, HBD 2, PSA 101.73, QED 0.7
Compound (SMILES): CCCOc1cccc(C(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)c1
InChIKey: JTMWDYBNZZPFML-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 393.53, ALogP 3.37, HBA 5, HBD 0, PSA 63.68, QED 0.72
Compound (SMILES): CCCCNc1nc2ccccc2n1CC(=O)Nc1c(C)cccc1CC
InChIKey: WUCWXISVZWXRLR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based high throughput dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1). (Class of assay: confirmatory) [Related pubchem assays: 1880 (Summary AID.), 2148 (Screening assay (MCHR1 antagonists).), 1952 (Screening assay (GPR7 antagonists).), 1861 (Screening assay (GPR7 antagonists).)]
Measurement: IC50 = 31695 nM (pChEMBL 4.5)
Descriptors: MW 364.49, ALogP 4.76, HBA 4, HBD 2, PSA 58.95, QED 0.57
Compound (SMILES): COCCNC(=O)c1onc(CSc2ccc(Cl)cc2)c1C(=O)O
InChIKey: BICXYCKWUQTKKQ-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 370.81, ALogP 2.69, HBA 6, HBD 2, PSA 101.66, QED 0.54
Compound (SMILES): CN(C)c1cccc(C(=O)NCC(c2ccco2)N(C)C)c1
InChIKey: VLFKOKGDQBTRGG-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 301.39, ALogP 2.38, HBA 4, HBD 1, PSA 48.72, QED 0.89
Compound (SMILES): Clc1ccc(Cn2cccc2C2=NCCO2)cc1
InChIKey: OBFONFHRZYDOGE-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 260.72, ALogP 2.97, HBA 3, HBD 0, PSA 26.52, QED 0.83
Compound (SMILES): CC(C)c1n[nH]c2c1C(C(C)C)C(C#N)=C(N)O2
InChIKey: UEJXYZXVSLFFPU-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 246.31, ALogP 2.36, HBA 4, HBD 2, PSA 87.72, QED 0.84
Compound (SMILES): N#C/C(=C\c1c(N2CCOCC2)nc2ccccn2c1=O)C(=O)NC1CCS(=O)(=O)C1
InChIKey: YZXHQNVEQSCWQS-SDNWHVSQSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 443.49, ALogP -0.26, HBA 9, HBD 1, PSA 133.87, QED 0.5
Compound (SMILES): CCCc1c(NC(=O)Nc2ccc(Cl)cc2Cl)cnn1-c1ccccc1
InChIKey: JMIZIAKUBBDMRO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 389.29, ALogP 5.78, HBA 3, HBD 2, PSA 58.95, QED 0.58
Compound (SMILES): COCCN1CCn2c(nc3cc(NC(=O)Cn4nc(C)c5ccccc5c4=O)ccc32)C1
InChIKey: GQEGQQHMBRRYRS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 446.51, ALogP 2.16, HBA 8, HBD 1, PSA 94.28, QED 0.49
Compound (SMILES): CCC1SC2=NC(C)=C(C(=O)OCCOC)C(c3ccc(C(=O)OC)cc3)N2C1=O
InChIKey: GJVSZPHCDCMKTK-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 432.5, ALogP 2.7, HBA 8, HBD 0, PSA 94.5, QED 0.48
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(Cl)c(C(=O)Nc2sc3c(c2C#N)CCCCC3)c1
InChIKey: XRYGBOSBXOJSRT-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 561.04, ALogP 5.51, HBA 8, HBD 2, PSA 151.43, QED 0.22
Compound (SMILES): CN(C)CCC(=O)c1cccc(Br)c1.Cl
InChIKey: VFZWWIDLBQXROK-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 256.14, ALogP 2.58, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): N#CC1=C(N)Oc2[nH]nc(-c3cccnc3)c2C1c1ccc([N+](=O)[O-])o1
InChIKey: BPEDIAWHBQQNEC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 350.29, ALogP 2.19, HBA 8, HBD 2, PSA 156.89, QED 0.54
Compound (SMILES): CCOC(=O)N1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)CC1
InChIKey: BBSJTLUSTSMUFC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 440.5, ALogP 0.76, HBA 9, HBD 0, PSA 94.6, QED 0.58
Compound (SMILES): CC1(C)Cc2c(c(N3CCCC3)nc3sc(C(=O)Nc4ccccc4)c(N)c23)CO1
InChIKey: UBBHQNULKMIQQI-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 422.55, ALogP 4.58, HBA 6, HBD 2, PSA 80.48, QED 0.65
Compound (SMILES): COc1cccc2c1OC[C@@H](CO)[C@H]2N(C)C(=O)Nc1ccc(Cl)cc1Cl
InChIKey: CEJGCPFCYUUFKF-PIGZYNQJSA-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 411.29, ALogP 4.21, HBA 4, HBD 2, PSA 71.03, QED 0.79
Compound (SMILES): COc1cccc(N2CCN(CC(=O)c3c(C)[nH]c4ccccc34)CC2)c1
InChIKey: MKKUMKLTWBIZSM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 363.46, ALogP 3.49, HBA 4, HBD 1, PSA 48.57, QED 0.71
Compound (SMILES): O=P(Nc1nc2ccc(Cl)cc2s1)(c1ccccc1)c1ccccc1
InChIKey: HTHHOVTZVNRQQC-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 384.83, ALogP 5.29, HBA 3, HBD 1, PSA 41.99, QED 0.49
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: KEFHQJUAGZWVNU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 289.36, ALogP 2.79, HBA 3, HBD 1, PSA 63.24, QED 0.94
Compound (SMILES): Cc1cc(O)n2nc(-c3ccc(F)cc3)cc2n1
InChIKey: KHWYKAJOFJOTEZ-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 243.24, ALogP 2.55, HBA 4, HBD 1, PSA 50.42, QED 0.71
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)C1CC1
InChIKey: JEIQXKATITVZRK-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 245.31, ALogP 2.55, HBA 4, HBD 1, PSA 54.88, QED 0.9
Compound (SMILES): O=C1NC(=S)N(c2ccccc2)C(=O)C1C(c1ccncc1)C1C(=O)NC(=S)N(c2ccccc2)C1=O
InChIKey: SFTHIVFUILROAK-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 529.6, ALogP 2.29, HBA 7, HBD 2, PSA 111.71, QED 0.39
Compound (SMILES): Cc1ccccc1-n1nnnc1SCc1csc(-c2ccccc2)n1
InChIKey: YCGGNMSHHPSMQZ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 365.49, ALogP 4.39, HBA 7, HBD 0, PSA 56.49, QED 0.49
Compound (SMILES): FC(F)Sc1ccc(NC(S)=NCC2CCCCC2)cc1
InChIKey: IVKRBBFDPMCWTE-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 = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 330.47, ALogP 5.28, HBA 2, HBD 2, PSA 24.39, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)NCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIKey: QCCVDYYRHUPMCS-ZDUSSCGKSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 438.53, ALogP 1.97, HBA 7, HBD 3, PSA 139.48, QED 0.53
Compound (SMILES): O=C1c2ccsc2SCCN1Cc1ccc(Cl)cc1
InChIKey: UJYNFZPEJRFFRJ-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 309.84, ALogP 4.15, HBA 3, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): Cc1ccc(OC(=O)CCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1
InChIKey: UWURTPGYTKGJQY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 443.48, ALogP 3.42, HBA 7, HBD 2, PSA 127.6, QED 0.4
Compound (SMILES): CCNC(=O)NC(=O)COc1ccccc1C#N
InChIKey: UNUQVPWCWIQWSS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 247.25, ALogP 0.78, HBA 4, HBD 2, PSA 91.22, QED 0.82
Compound (SMILES): Cc1ccccc1N1CCN(C(=S)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)CC1
InChIKey: PLTYNHYSKIPBNU-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 407.5, ALogP 4.66, HBA 5, HBD 0, PSA 62.76, QED 0.36
Compound (SMILES): COc1ccc(-c2nc(CN(Cc3cnn(C)c3)C(C)C)c(C)o2)c(OC)c1
InChIKey: HTCAHBSMMBPKHS-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 384.48, ALogP 3.81, HBA 7, HBD 0, PSA 65.55, QED 0.59
Compound (SMILES): COc1ccc(NC(=O)C(=O)Nc2cccc3cccnc23)cc1OC
InChIKey: DTDXWNKBRPNJAO-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 351.36, ALogP 2.83, HBA 5, HBD 2, PSA 89.55, QED 0.71
Compound (SMILES): CSc1nc2ccc3nc(NC(=O)c4ccc(C)cc4)sc3c2s1
InChIKey: QGBXASPYHHMUEJ-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 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 371.51, ALogP 5.19, HBA 6, HBD 1, PSA 54.88, QED 0.5
Compound (SMILES): CCOC(=O)c1c(NC(=O)CN2C(=O)c3ccccc3C2=O)sc(Cc2ccc3c(c2)OCO3)c1C
InChIKey: VHTDSPMWEIJYDG-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 506.54, ALogP 3.79, HBA 8, HBD 1, PSA 111.24, QED 0.38
Compound (SMILES): O=C1NC(=O)N(CCc2ccc(F)cc2)C(=O)/C1=C/NCCCn1ccnc1
InChIKey: QZGOOBPAQTZIFF-FOWTUZBSSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 385.4, ALogP 1.21, HBA 6, HBD 2, PSA 96.33, QED 0.4
Compound (SMILES): Cc1ccccc1OCCNC(=O)c1ccc2ccccc2n1
InChIKey: CUAAOUQGDUPYKX-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 306.37, ALogP 3.35, HBA 3, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): COc1ccc(-c2nc(C[S+]([O-])CC(=O)NCc3ccco3)c(C)o2)cc1
InChIKey: QTRZRZIOAIYWSK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 388.45, ALogP 2.82, HBA 6, HBD 1, PSA 100.56, QED 0.6
Compound (SMILES): O=C(Nc1nc2ccc(F)cc2s1)C1=NN(c2ccccc2)C(=O)CC1
InChIKey: CUWKDMHMHGQIPV-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 368.39, ALogP 3.56, HBA 5, HBD 1, PSA 74.66, QED 0.77
Compound (SMILES): Cc1cccc(C)c1OCc1cc(C(=O)N2CCC(c3ccncc3)CC2)no1
InChIKey: WNSNPYIHDMIFOO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 391.47, ALogP 4.29, HBA 5, HBD 0, PSA 68.46, QED 0.65
Compound (SMILES): O=C(Cn1cnc2c(nnn2-c2ccc(F)cc2)c1=O)N1CCCc2ccccc21
InChIKey: BYWKKUXGEGUYHK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 404.41, ALogP 2.1, HBA 7, HBD 0, PSA 85.91, QED 0.52
Compound (SMILES): O=C1NC(=O)C(CC(=O)N2CCCCC2)S1
InChIKey: WSDZTHKWCLDQNX-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 242.3, ALogP 0.74, HBA 4, HBD 1, PSA 66.48, QED 0.78
Compound (SMILES): O=C(Cn1ccc(C(F)(F)F)n1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIKey: MXNOUNDABQCJIA-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 416.43, ALogP 2.72, HBA 5, HBD 1, PSA 84.3, QED 0.81
Compound (SMILES): CCN(CC)CCn1c(=S)[nH]c2ccccc2c1=O
InChIKey: DJBWRHHTYXHWGF-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant myeloperoxidase by amplex red assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 277.39, ALogP 2.4, HBA 4, HBD 1, PSA 41.03, QED 0.85
Compound (SMILES): CC(C)(C)NN/C=C1\C(=O)N(c2ccc(Cl)cn2)C(=O)c2ccccc21
InChIKey: LBTVBBUZVPHCJS-PTNGSMBKSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 370.84, ALogP 3.16, HBA 5, HBD 2, PSA 74.33, QED 0.49
Compound (SMILES): CCOC(=O)c1c(NC(=O)CC2Nc3cc(C)c(C)cc3NC2=O)sc(C)c1C
InChIKey: QRLPSNLBUMVXBL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 415.52, ALogP 3.92, HBA 6, HBD 3, PSA 96.53, QED 0.64
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(NC(=O)CSc2ncnc3ccccc23)cc1
InChIKey: VKJXOMLBPBWAKW-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 402.5, ALogP 2.61, HBA 6, HBD 1, PSA 92.26, QED 0.5
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1
InChIKey: RBTHVABUBSPJQB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 425.92, ALogP 3.46, HBA 7, HBD 1, PSA 88.83, QED 0.69
Compound (SMILES): CC(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCCN(C)C.Cl
InChIKey: XWAVGFHPOLPJPF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 321.47, ALogP 1.39, HBA 3, HBD 2, PSA 61.44, QED 0.78
Compound (SMILES): COc1ccc(Cn2c(SC)nc3ccccc32)cc1[N+](=O)[O-]
InChIKey: IKDLPSZYPVLMQU-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 329.38, ALogP 3.72, HBA 6, HBD 0, PSA 70.19, QED 0.41
Compound (SMILES): CC(C)OCCCNC(=O)C1CCC(=O)N1C(C)C
InChIKey: LNEVJEAKYPEDIQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 270.37, ALogP 1.32, HBA 3, HBD 1, PSA 58.64, QED 0.71
Compound (SMILES): CCOc1ccc(N(Cc2cc3ccc(C)cc3nc2O)S(=O)(=O)c2ccccc2)cc1
InChIKey: BZJSSPUQDURRIR-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 448.54, ALogP 5.04, HBA 5, HBD 1, PSA 79.73, QED 0.43
Compound (SMILES): COc1ccc(OC)c2nc(O)c(CCNC(=O)C3CCCCC3)cc12
InChIKey: MTBJZZVFIXJAGM-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 358.44, ALogP 3.2, HBA 5, HBD 2, PSA 80.68, QED 0.83
Compound (SMILES): O=C(Nc1ccc(N2CCCC2)cc1)c1cccc(Cl)c1
InChIKey: UUXQJKFVQAVBNS-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 300.79, ALogP 4.19, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CC(C)Cn1cnc2c1c(=O)n(CC(O)c1ccccc1)c(=O)n2CC(C)C
InChIKey: QAPAUZMGPWJDRT-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 384.48, ALogP 2.41, HBA 7, HBD 1, PSA 82.05, QED 0.68
Compound (SMILES): CC(C)Cn1c(N)c(C(=O)CCl)c(=O)n(C)c1=O
InChIKey: XHTDSDSCNSIIOA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 273.72, ALogP 0.21, HBA 6, HBD 1, PSA 87.09, QED 0.63
Compound (SMILES): COC(=O)c1ccc(C(=O)NC(=S)Nc2nc3c(s2)CC(C)CC3)cc1
InChIKey: JREVYJMTWGENOB-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 389.5, ALogP 3.18, HBA 6, HBD 2, PSA 80.32, QED 0.62
Compound (SMILES): Cc1cc(OCC(=O)N2CCOCC2)ccc1NC(=O)c1ccccc1C
InChIKey: PYBFUWDQKRYLGT-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 368.43, ALogP 2.79, HBA 4, HBD 1, PSA 67.87, QED 0.88
Compound (SMILES): CCOc1ccc(N(CC(=O)NCCSCc2ccco2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: WNSXMJRGNSCRLR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 488.63, ALogP 4.23, HBA 6, HBD 1, PSA 88.85, QED 0.38
Compound (SMILES): O=C(Nc1cccnc1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIKey: DRAVKFKWNREJFG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 365.84, ALogP 2.77, HBA 4, HBD 1, PSA 79.37, QED 0.9
Compound (SMILES): O=C(NCCSCc1ccco1)Nc1cccc(Cl)c1
InChIKey: VYUGKFHTTXIXGB-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 310.81, ALogP 3.99, HBA 3, HBD 2, PSA 54.27, QED 0.79
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cccc(NC(=O)c3ccccn3)c2)cc1
InChIKey: VDLXPYRVVKNVBO-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 383.43, ALogP 3.14, HBA 5, HBD 2, PSA 97.39, QED 0.68
Compound (SMILES): Cc1ccc(Cn2c(SCCN3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: KKIZUMXLPKYFJA-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 429.55, ALogP 1.21, HBA 9, HBD 0, PSA 74.29, QED 0.55
Compound (SMILES): O=C(COC(=O)c1ccccc1Nc1ccccc1)NCc1ccccc1Cl
InChIKey: VFAROGSVWBCCAW-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 394.86, ALogP 4.56, HBA 4, HBD 2, PSA 67.43, QED 0.58
Compound (SMILES): CN(Cc1cccs1)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: MDBSSVHKULYJAD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 312.44, ALogP 4.21, HBA 2, HBD 1, PSA 36.1, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)N2CCOCC2)Cc2ccccc2)cc1C
InChIKey: OKLYMASVVGUGDV-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 418.52, ALogP 2.05, HBA 5, HBD 0, PSA 76.15, QED 0.69
Compound (SMILES): COc1cc(/C=C2\C(=O)N(c3ccc(S(N)(=O)=O)cc3)N=C2C)ccc1OC(=O)c1ccco1
InChIKey: ILLLMNLHJDPUEC-PDGQHHTCSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 481.49, ALogP 2.96, HBA 8, HBD 1, PSA 141.5, QED 0.32
Compound (SMILES): COc1ccc(-c2cc(-c3nnc(S)n3-c3cc(OC)ccc3OC)[nH]n2)cc1
InChIKey: CIVGOFLQHLYHQX-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 409.47, ALogP 3.64, HBA 8, HBD 2, PSA 87.08, QED 0.47
Compound (SMILES): CCCC(c1nnnn1CCOC)N1CCN(Cc2ccccc2)CC1.Cl
InChIKey: XUNXGKNAQZQJJU-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 358.49, ALogP 1.98, HBA 7, HBD 0, PSA 59.31, QED 0.68
Compound (SMILES): CCOC(=O)C(NC(=O)CC)(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C(F)(F)F
InChIKey: XYGOTTPSAUZKGN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 475.45, ALogP 2.04, HBA 8, HBD 3, PSA 139.38, QED 0.37
Compound (SMILES): CCn1c(SCC(=O)N2CCCC2)nnc1-c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: UTXFZWGAQDXNLL-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 477.66, ALogP 3.24, HBA 7, HBD 0, PSA 88.4, QED 0.57
Compound (SMILES): O=C1C2ON(c3ccccc3)C(c3cccnc3)C2C(=O)N1Cc1ccccc1
InChIKey: NZEIOOJLLNPKNC-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 385.42, ALogP 3.13, HBA 5, HBD 0, PSA 62.74, QED 0.65
Compound (SMILES): Cc1ccccc1-n1c(S)nnc1-c1csc2ccccc12
InChIKey: ODNUJYATAXLXSW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 323.45, ALogP 4.75, HBA 5, HBD 1, PSA 30.71, QED 0.54
Compound (SMILES): O=c1c2sccc2n(Cc2cc(=O)n3ccccc3n2)c(=O)n1-c1ccccc1
InChIKey: PNUIKXHOMJGYHC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 402.44, ALogP 2.27, HBA 8, HBD 0, PSA 78.37, QED 0.46
Compound (SMILES): O=C(Cn1nnc(-c2ccc(CN3CCOCC3)cc2)n1)Nc1nc(-c2ccccc2)cs1
InChIKey: USRZHDCZTAAHOK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 461.55, ALogP 2.93, HBA 9, HBD 1, PSA 98.06, QED 0.45
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)Nc1ccc(Cl)cc1Cl
InChIKey: BWMJKWDADQQEGC-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 325.15, ALogP 4.37, HBA 3, HBD 2, PSA 59.59, QED 0.86
Compound (SMILES): COCCNc1c2c(nc3c(-c4ccccc4)c(C)nn13)CCCC2
InChIKey: XUSZNXVRSLPSBW-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 336.44, ALogP 3.64, HBA 5, HBD 1, PSA 51.45, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)O)cc1NC(=O)c1ccc(Cn2nc(C)c(Cl)c2C)o1
InChIKey: XIQFUQGOPOZGFP-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 387.82, ALogP 4.05, HBA 5, HBD 2, PSA 97.36, QED 0.69
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4OC2C(=O)CC[C@@]3(O)C1C5
InChIKey: UZHSEJADLWPNLE-SJROMKODSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 327.38, ALogP 1.3, HBA 5, HBD 2, PSA 70, QED 0.8
Compound (SMILES): COc1ccc(F)cc1C(=O)C1CCCN(Cc2ccc(Oc3ncccn3)cc2)C1
InChIKey: NXAOVKGAUNRCPI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 421.47, ALogP 4.51, HBA 6, HBD 0, PSA 64.55, QED 0.52
Compound (SMILES): CCOC(=O)N1CCN(C(=O)COc2ccc3c(c2)C(=O)CC(C)(C)O3)CC1
InChIKey: VWFFYQXOPYVFOB-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 390.44, ALogP 2.11, HBA 6, HBD 0, PSA 85.38, QED 0.78
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Nc1ccc2oc(=O)ccc2c1
InChIKey: GVDQFIQORGSTPO-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 313.74, ALogP 3.63, HBA 3, HBD 1, PSA 59.31, QED 0.75