lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CN(Cc2cc(=O)oc3cc(O)c(Cl)cc23)CC(C)O1
InChIKey: LZXNLEXDEHQBQT-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 323.78, ALogP 2.76, HBA 5, HBD 1, PSA 62.91, QED 0.86
Compound (SMILES): COc1cc(/C=C2\NC(=S)N(C)C2=O)ccc1OCc1cccc(F)c1
InChIKey: VJWXZONWLSZJHF-DHDCSXOGSA-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 372.42, ALogP 3.1, HBA 4, HBD 1, PSA 50.8, QED 0.65
Compound (SMILES): Cc1ccccc1-n1nnnc1SCC(=O)NCC1(N2CCOCC2)CCCCC1
InChIKey: YMWSISZSGYFLRP-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 430.58, ALogP 2.21, HBA 8, HBD 1, PSA 85.17, QED 0.67
Compound (SMILES): COc1ccc(-c2nc3ccccc3nc2-c2ccccc2)cc1
InChIKey: LTJCRWFXZREOEO-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 312.37, ALogP 4.97, HBA 3, HBD 0, PSA 35.01, QED 0.54
Compound (SMILES): O=C(CCNS(=O)(=O)c1cccs1)N1CCc2ccccc2C1
InChIKey: XLODURIERQCHKM-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 350.47, ALogP 2, HBA 4, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): COc1ccc2cc3cc(C(=O)NCc4ccccn4)oc3nc2c1
InChIKey: MFLBXFFPFPWEHH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 333.35, ALogP 3.31, HBA 5, HBD 1, PSA 77.25, QED 0.62
Compound (SMILES): O=C(N/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)N1CCOCC1)c1ccco1
InChIKey: MNBQGSOZEDXOEE-QINSGFPZSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 371.35, ALogP 1.82, HBA 6, HBD 1, PSA 114.92, QED 0.49
Compound (SMILES): Cc1ccc(OCC(=O)n2nc(C)cc2C)c(C)c1
InChIKey: WMFFMDIQXDRZRW-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 258.32, ALogP 2.84, HBA 4, HBD 0, PSA 44.12, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(CCN=C(S)NC2CCCC2)cc1
InChIKey: SLORFCRFVVAXIH-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 327.48, ALogP 1.69, HBA 3, HBD 3, PSA 84.55, QED 0.44
Compound (SMILES): CC1CC(C)(C)N=C(S)N1CCCC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIKey: IXFVKTAHLYUJGO-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 406.57, ALogP 3.41, HBA 4, HBD 1, PSA 39.15, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)N/C(=C\c2ccccc2)C(=O)NCc2ccncc2)cc1
InChIKey: SIEGYELHJRKKCG-QNGOZBTKSA-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 371.44, ALogP 3.48, HBA 3, HBD 2, PSA 71.09, QED 0.65
Compound (SMILES): CC1(C)CC(=O)c2sc(NC(=O)CN3CCOCC3)nc2C1
InChIKey: JNUQAORZVXTFFC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 323.42, ALogP 1.57, HBA 6, HBD 1, PSA 71.53, QED 0.91
Compound (SMILES): NC(=O)CSc1nc2c(c(=O)n1-c1ccccc1)C1(CCCCC1)Cc1ccccc1-2
InChIKey: BXUWNYZRSCFWPO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 431.56, ALogP 4.23, HBA 5, HBD 1, PSA 77.98, QED 0.5
Compound (SMILES): CCc1ccccc1NC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O
InChIKey: YDOPXYKNNSYIJB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 344.44, ALogP 2.82, HBA 3, HBD 1, PSA 66.48, QED 0.93
Compound (SMILES): O=C(C1CCC(Cn2c(=S)[nH]c3ccccc3c2=O)CC1)N1CCN(c2ccccn2)CC1
InChIKey: LPKSQZXRHPTBAT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 463.61, ALogP 3.61, HBA 6, HBD 1, PSA 74.23, QED 0.6
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)Cn1c(=O)n(Cc2ccco2)c(=O)c2sc3ccccc3c21
InChIKey: METIGTFXVYASTA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 479.95, ALogP 4.62, HBA 7, HBD 1, PSA 86.24, QED 0.4
Compound (SMILES): CCOC(=O)N/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(c4cccc(Oc5ccccc5)c4)C(=O)[C@H]3CC[C@H]12
InChIKey: NNICNEICKAJPPJ-LPGRSQQRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 507.54, ALogP 2.84, HBA 8, HBD 3, PSA 137.76, QED 0.42
Compound (SMILES): COC(=O)C(C(=O)NCC1CCCO1)C1CCCC1
InChIKey: YVUQQXCYHUSPNM-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 269.34, ALogP 1.26, HBA 4, HBD 1, PSA 64.63, QED 0.6
Compound (SMILES): Cc1nc(NC(=O)c2ccccc2)sc1-c1csc(NCc2ccco2)n1
InChIKey: HZVCDZNQSUZCHE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 396.5, ALogP 5.03, HBA 7, HBD 2, PSA 80.05, QED 0.48
Compound (SMILES): Cc1ccc(Nc2nc3c([nH]2)c(=O)[nH]c(=O)n3C)cc1
InChIKey: PJZQDESMADFURN-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 271.28, ALogP 1, HBA 5, HBD 3, PSA 95.57, QED 0.65
Compound (SMILES): Cl.O=C(CN1CCCCC1)Nc1cccc2c1OCO2
InChIKey: CILLFWVIAGYXNG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 262.31, ALogP 1.84, HBA 4, HBD 1, PSA 50.8, QED 0.9
Compound (SMILES): CNc1nc(C)c([N+](=O)[O-])c(Nc2ccc(OC)cc2)n1
InChIKey: ZISKTVUQMCJSJH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 289.3, ALogP 2.49, HBA 7, HBD 2, PSA 102.21, QED 0.64
Compound (SMILES): CCN1C(=O)/C(=C\c2ccco2)C(C(=O)OC)=C1C
InChIKey: NPYZARSEJHVMRF-FLIBITNWSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 261.28, ALogP 1.97, HBA 4, HBD 0, PSA 59.75, QED 0.62
Compound (SMILES): Cc1ccc(-c2nc3c(c(SCC(=O)N4CCOCC4)n2)Cc2c(CO)cnc(C)c2O3)cc1
InChIKey: DAANZMIFXXYTAV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 478.57, ALogP 3.3, HBA 8, HBD 1, PSA 97.67, QED 0.34
Compound (SMILES): Cc1cc(Nc2ccc(F)cc2)nc(-n2nc(C)cc2C)n1
InChIKey: SKEVESIFFMLCRB-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 297.34, ALogP 3.47, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): COc1ccc(NC(=O)CC2CCCCC2)cc1OC
InChIKey: UXDUMXDRYYYETD-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 277.36, ALogP 3.61, HBA 3, HBD 1, PSA 47.56, QED 0.89
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccc(C)o4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: AUFYTBYVLMHLSG-IQGXZWDMSA-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 609.7, ALogP 5.38, HBA 6, HBD 0, PSA 84.99, QED 0.26
Compound (SMILES): O=C(NNc1cccc(Cl)c1)c1cccnc1Oc1ccccc1
InChIKey: FKYVJOXYVBBQOX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 339.78, ALogP 4.28, HBA 4, HBD 2, PSA 63.25, QED 0.68
Compound (SMILES): O=C(NCCN1CCN(c2ccccc2)CC1)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: CVPKQOWTVPXJQN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 462.64, ALogP 2.09, HBA 6, HBD 1, PSA 72.96, QED 0.68
Compound (SMILES): c1ccc(-c2csc3ncnc(NCC4COc5ccccc5O4)c23)cc1
InChIKey: MPKXYNWKQLMDJS-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 375.45, ALogP 4.61, HBA 6, HBD 1, PSA 56.27, QED 0.56
Compound (SMILES): COc1ccc(/C=C2\CCc3c2nc2ccccc2c3C(=O)O)cc1OC
InChIKey: ITWSNYABEWGWGX-SDNWHVSQSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 361.4, ALogP 4.44, HBA 4, HBD 1, PSA 68.65, QED 0.74
Compound (SMILES): COc1ccccc1/C=C1\SC(=S)N(CC(=O)NC2CCS(=O)(=O)C2)C1=O
InChIKey: LLVWIRXIVKIQQQ-ZSOIEALJSA-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 426.54, ALogP 1.2, HBA 7, HBD 1, PSA 92.78, QED 0.56
Compound (SMILES): COc1cc(/C=C2\SC(=S)N(NC(=O)c3cccc(O)c3)C2=O)ccc1O
InChIKey: MBRBCOYLYGSXNW-NVNXTCNLSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 402.45, ALogP 2.65, HBA 7, HBD 3, PSA 99.1, QED 0.53
Compound (SMILES): O=c1[nH]n2cc(-n3cc([N+](=O)[O-])cn3)cnc2c1Br
InChIKey: ISIBVDDMXCRLOX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 325.08, ALogP 0.88, HBA 7, HBD 1, PSA 111.12, QED 0.56
Compound (SMILES): COc1ccc(N2C3=C(CC4=C2CCCC4=O)C(=O)CCC3)cc1
InChIKey: DAYLYXGTFXGDOM-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 323.39, ALogP 3.92, HBA 4, HBD 0, PSA 46.61, QED 0.83
Compound (SMILES): Cn1c(COc2ccc(Br)cc2)nnc1SC1CCc2ccccc2C1=O
InChIKey: SXMBBQDXEBWILX-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 444.35, ALogP 4.45, HBA 6, HBD 0, PSA 57.01, QED 0.58
Compound (SMILES): COc1ccc(-c2nc3cnc(OC)nc3n(Cc3ccc(F)cc3)c2=O)cc1
InChIKey: LSZNTYYDGMZAQA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 392.39, ALogP 3.06, HBA 7, HBD 0, PSA 79.13, QED 0.52
Compound (SMILES): CN(CCOc1ccccc1)CC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-].O=C(O)C(=O)O
InChIKey: LJJWOMFMHRCBCT-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 363.8, ALogP 3.2, HBA 5, HBD 1, PSA 84.71, QED 0.57
Compound (SMILES): COc1ccc(-n2c(=O)c(-c3ccc(F)cc3)nc3cnc(N4CCNCC4)nc32)cc1
InChIKey: GUYMDDZLFOQLSL-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 432.46, ALogP 2.4, HBA 8, HBD 1, PSA 85.17, QED 0.53
Compound (SMILES): COc1ccc(C(=O)NCC(=O)OCC(=O)N2CCCc3ccccc32)cc1
InChIKey: HYDVTGGAVIYIHH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.42, ALogP 1.95, HBA 5, HBD 1, PSA 84.94, QED 0.77
Compound (SMILES): CN(C)CCn1c(C(=O)O)cc2ccccc21.Cl
InChIKey: RCYXMLBDPJXSNQ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 232.28, ALogP 1.9, HBA 3, HBD 1, PSA 45.47, QED 0.88
Compound (SMILES): Cc1ccccc1C(=O)NC(=S)Nc1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: KTIPQBFSRMIJBI-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 396.9, ALogP 5.57, HBA 3, HBD 2, PSA 50.36, QED 0.57
Compound (SMILES): COc1ccc(C2C(C(=O)Nc3cc(OC)c(OC)c(OC)c3)c3ccccc3C(=O)N2C)cc1
InChIKey: RLEGDYFEFRTMBK-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 476.53, ALogP 4.27, HBA 6, HBD 1, PSA 86.33, QED 0.55
Compound (SMILES): COc1ccc(-c2nnc(SCCOc3ccccc3C)o2)cc1OC
InChIKey: DFRQPGMYNPRGSU-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 372.45, ALogP 4.23, HBA 7, HBD 0, PSA 66.61, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCC3)CC2)cc1Cl
InChIKey: RHEMYBFGICJUDQ-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 386.9, ALogP 2.37, HBA 4, HBD 0, PSA 66.92, QED 0.8
Compound (SMILES): CCCCC(=O)NC(Nc1sc2c(c1C(N)=O)CCCC2)(C(=O)OCC)C(F)(F)F
InChIKey: OQKARIMHVKBIOW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 4432.7 nM (pChEMBL 5.349999904632568)
Descriptors: MW 449.5, ALogP 3.27, HBA 6, HBD 3, PSA 110.52, QED 0.4
Compound (SMILES): Cc1cc(C)c(NC(=O)CSc2nc3ccccc3nc2N2CCCCC2)c(C)c1
InChIKey: XULYVDQLKGGOJO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 420.58, ALogP 5.28, HBA 5, HBD 1, PSA 58.12, QED 0.57
Compound (SMILES): CC(C)N(C(=O)CN1C(=O)C(=O)c2ccccc21)c1ccccc1
InChIKey: KHFMKZBEJXACFG-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 322.36, ALogP 2.66, HBA 3, HBD 0, PSA 57.69, QED 0.81
Compound (SMILES): Cc1ccccc1-c1ccc2ncnc(NCCN3CCOCC3)c2c1
InChIKey: ZYMKSHADYMWAIM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 348.45, ALogP 3.35, HBA 5, HBD 1, PSA 50.28, QED 0.77
Compound (SMILES): Cc1ccc(C)c(NC(=O)c2cnc3sc(N4CCOCC4)nn3c2=O)c1
InChIKey: IIRDPRHXJSIPQB-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 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 385.45, ALogP 1.86, HBA 8, HBD 1, PSA 88.83, QED 0.74
Compound (SMILES): O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)N1CCCCC1
InChIKey: UHEGPNOYQKHRRF-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 327.38, ALogP 2.67, HBA 4, HBD 0, PSA 59.75, QED 0.81
Compound (SMILES): O=C1c2cccc3c(N4CCCCC4)ccc(c23)C(=O)N1CCO
InChIKey: KVZCANWJGYDYPP-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 324.38, ALogP 2.42, HBA 4, HBD 1, PSA 60.85, QED 0.88
Compound (SMILES): O=C(c1cc(-c2ccccn2)nc2ccccc12)N1CCN(c2ncccn2)CC1
InChIKey: SSXWCLPXFFYQTQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 396.45, ALogP 3.05, HBA 6, HBD 0, PSA 75.11, QED 0.53
Compound (SMILES): Cc1oc(-c2cccc(C(F)(F)F)c2)nc1CN1CCC[C@H]1CO
InChIKey: UNOYRSBANJKEAG-AWEZNQCLSA-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 340.35, ALogP 3.63, HBA 4, HBD 1, PSA 49.5, QED 0.92
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(C)s1
InChIKey: YGFVRXPLZXLLQU-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 247.32, ALogP 3.32, HBA 3, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): Cc1[nH]c2ccccc2c1SCc1nnc(S)n1C
InChIKey: XPBITWTYLPFDBD-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 290.42, ALogP 3.19, HBA 5, HBD 2, PSA 46.5, QED 0.58
Compound (SMILES): O=C(Cc1ccccc1)N1CCC(c2ccccc2)C1
InChIKey: AOAAKPKESCSLKH-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 265.36, ALogP 3.25, HBA 1, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): OC(c1ccncc1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: FIRJUHCHNOCQQB-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 297.3, ALogP 3.64, HBA 2, HBD 1, PSA 33.12, QED 0.8
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc3nc(C)sc3c2)CC1
InChIKey: FCAGVCRJXZSRPO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 333.41, ALogP 2.52, HBA 5, HBD 0, PSA 62.74, QED 0.85
Compound (SMILES): Cc1nn(-c2ccc(Br)cc2)c(=O)c2ccccc12
InChIKey: XQMYCQQCDKDZGI-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 315.17, ALogP 3.46, HBA 3, HBD 0, PSA 34.89, QED 0.69
Compound (SMILES): COC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3cccs3)cc12
InChIKey: JEXMEFONXUYELE-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 351.41, ALogP 3.39, HBA 6, HBD 1, PSA 85.61, QED 0.73
Compound (SMILES): Nc1cc([N+](=O)[O-])ccc1Nc1ccccc1
InChIKey: PQMGRVXQAFKVMO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 229.24, ALogP 2.92, HBA 4, HBD 2, PSA 81.19, QED 0.48
Compound (SMILES): O=C(O)c1ccccc1OCCOCCOc1ccccc1C(=O)O
InChIKey: KMHBQZUIDZWHIY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 346.34, ALogP 2.56, HBA 5, HBD 2, PSA 102.29, QED 0.64
Compound (SMILES): Cc1cccc(N=C(S)NNC(=O)c2ccc(O)cc2O)c1C
InChIKey: LIOCDDRFPIFJIS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 331.4, ALogP 2.57, HBA 4, HBD 5, PSA 93.95, QED 0.25
Compound (SMILES): COCC(=O)NNC(=O)c1ccc(OC)cc1
InChIKey: RKQNAJWPFMPVCZ-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 238.24, ALogP 0.1, HBA 4, HBD 2, PSA 76.66, QED 0.73
Compound (SMILES): Cc1ccc(C2CC2C(=O)NN=C(S)Nc2cccc(Cl)c2)cc1
InChIKey: KYMUYZDKPNXNDH-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 3323 nM (pChEMBL 5.480000019073486)
Descriptors: MW 359.88, ALogP 4.18, HBA 2, HBD 3, PSA 53.49, QED 0.33
Compound (SMILES): O=C(O)c1ccc(CSc2nnc(-c3cccnc3)n2-c2ccc(Br)cc2)cc1
InChIKey: ABTVZXUHGLILMC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 467.35, ALogP 5.08, HBA 6, HBD 1, PSA 80.9, QED 0.4
Compound (SMILES): Cc1cccc(-c2cc(C(=O)NCCCn3ccnc3)c3ccccc3n2)c1
InChIKey: BBFAPKNIXFDHNO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 370.46, ALogP 4.23, HBA 4, HBD 1, PSA 59.81, QED 0.52
Compound (SMILES): CC1(C)Cc2nc3nc(SCC(=O)Nc4ccccc4)nc(N)c3cc2CO1
InChIKey: OMYICDBTBCBBIH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 395.49, ALogP 3.19, HBA 7, HBD 2, PSA 103.02, QED 0.52
Compound (SMILES): Cc1ccc(C)c(OC2=NS(=O)(=O)c3ccccc32)c1
InChIKey: ZORUVVLCXXISLU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 287.34, ALogP 2.83, HBA 3, HBD 0, PSA 55.73, QED 0.81
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)c1ccccc1
InChIKey: QCJQQLIQNSOLSQ-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 332.19, ALogP 5.19, HBA 3, HBD 0, PSA 43.1, QED 0.62
Compound (SMILES): CCC1CN(S(=O)(=O)c2cc(-c3cc(C)no3)ccc2C)c2cc(C)ccc2O1
InChIKey: CEFSKLSNOXMPGA-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 412.51, ALogP 4.63, HBA 5, HBD 0, PSA 72.64, QED 0.62
Compound (SMILES): Cc1ccc(NCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c(Cl)c1
InChIKey: DAFGFNPQASGAQI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 381.89, ALogP 2.95, HBA 4, HBD 2, PSA 78.51, QED 0.81
Compound (SMILES): Cc1ccccc1N1CCN(Cc2nc(Cc3ccccc3F)no2)CC1
InChIKey: VVSLOSVNVSEWES-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 366.44, ALogP 3.43, HBA 5, HBD 0, PSA 45.4, QED 0.69
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)c1ccc(NC(=O)N2CCSc3ncccc32)cc1
InChIKey: VZPXATWCAAFUSX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 438.94, ALogP 5.44, HBA 4, HBD 2, PSA 74.33, QED 0.57
Compound (SMILES): O=C(NC(=S)Nc1ccc2[nH]c(O)nc2c1)c1cncc(Br)c1
InChIKey: LTCMUQSTKOYCDB-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 = 14988.9 nM (pChEMBL 4.820000171661377)
Descriptors: MW 392.24, ALogP 2.55, HBA 5, HBD 4, PSA 102.93, QED 0.5
Compound (SMILES): COc1cc2cc(C(=O)N3CCOCC3)cc(-c3ccc(C)cc3)c2cc1OC
InChIKey: GZYLLHKPZDNLQS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 391.47, ALogP 4.3, HBA 4, HBD 0, PSA 48, QED 0.67
Compound (SMILES): CN1CCN(CCC(=O)N2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: POTWBOICYBGNOO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 387.94, ALogP 4.11, HBA 4, HBD 0, PSA 26.79, QED 0.79
Compound (SMILES): CCOC(=O)c1cc(CC)sc1NC(=O)C1CC1
InChIKey: FHAOLQDTLWBADQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 267.35, ALogP 2.84, HBA 4, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): CCOC(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C1c1ccc(Br)cc1
InChIKey: XYWQSIBHNDGVKY-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 481.32, ALogP 2.56, HBA 6, HBD 2, PSA 127, QED 0.63
Compound (SMILES): COCCCNC(=O)c1cccc(NC(=O)c2ccccc2)c1
InChIKey: JIKIEICCDZVDGP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 312.37, ALogP 2.71, HBA 3, HBD 2, PSA 67.43, QED 0.77
Compound (SMILES): Nc1ncnc2nc(-c3ccccc3)cc(-c3ccc(F)cc3)c12
InChIKey: PEHWSVYLPGQADN-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 = 3318 nM (pChEMBL 5.480000019073486)
Descriptors: MW 316.34, ALogP 4.08, HBA 4, HBD 1, PSA 64.69, QED 0.6
Compound (SMILES): CCOC(=O)N1CCc2c(sc3c2c(=O)n(CCc2ccccc2)c(=O)n3CC(=O)Nc2ccc(C)cc2)C1
InChIKey: LFNDXRJOZAHMIP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 546.65, ALogP 3.93, HBA 8, HBD 1, PSA 102.64, QED 0.38
Compound (SMILES): CCn1c(COc2cccc(C)c2)nc2ccccc21
InChIKey: ARISNCZYQSOHKS-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 266.34, ALogP 3.94, HBA 3, HBD 0, PSA 27.05, QED 0.71
Compound (SMILES): Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIKey: CNVOJNRNRNAOOP-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 246.23, ALogP 2.12, HBA 3, HBD 1, PSA 38.49, QED 0.77
Compound (SMILES): CCc1cc(=O)oc2cc(OCC(=O)N(CC)CC)c(Cl)cc12
InChIKey: GOEFJRHSYZRMRV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 337.8, ALogP 3.26, HBA 4, HBD 0, PSA 59.75, QED 0.76
Compound (SMILES): CCOC(=O)c1ccc2nc(C)c(CCC(C)=O)c(O)c2c1
InChIKey: OWYXFRRSVGLPGC-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 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 301.34, ALogP 2.95, HBA 5, HBD 1, PSA 76.49, QED 0.86
Compound (SMILES): Cc1ccc(OCCSCc2nc3ccccc3[nH]2)cc1
InChIKey: SYHIJYYMOZHSNX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 298.41, ALogP 4.18, HBA 3, HBD 1, PSA 37.91, QED 0.69
Compound (SMILES): Cc1c(O)cc(O)c2c(=O)c(-c3ccc(O)cc3)coc12
InChIKey: UYKUNBGTZZHHMJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 284.27, ALogP 2.89, HBA 5, HBD 3, PSA 90.9, QED 0.64