lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCOc1ccc(NC(=O)Nc2nnc(C)s2)cc1
InChIKey: WYTFJWMVVMVXHS-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 306.39, ALogP 3.67, HBA 5, HBD 2, PSA 76.14, QED 0.8
Compound (SMILES): O=c1c2ccccc2[nH]c(=S)n1CCN1CCc2ccccc2C1
InChIKey: AQIQTUMNNCTEHO-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 337.45, ALogP 3.12, HBA 4, HBD 1, PSA 41.03, QED 0.75
Compound (SMILES): Cc1cc(N2CCOCC2)nc(SCC(=O)c2ccccc2)n1
InChIKey: PEGPJEMUAPLVGJ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 329.42, ALogP 2.6, HBA 6, HBD 0, PSA 55.32, QED 0.48
Compound (SMILES): C=CCC(NCc1ccco1)c1ccc(OC)cc1
InChIKey: KLECXMIWSBQFFU-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 257.33, ALogP 3.7, HBA 3, HBD 1, PSA 34.4, QED 0.77
Compound (SMILES): O=C(Cc1c(O)nc2ccccc2c1O)NCc1ccc(F)cc1
InChIKey: BVXVVCJQVGAZTP-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 326.33, ALogP 2.64, HBA 4, HBD 3, PSA 82.45, QED 0.69
Compound (SMILES): CCOc1ccc(-n2cccc2C=O)cc1
InChIKey: DUMUNLDIUQZSDB-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 215.25, ALogP 2.69, HBA 3, HBD 0, PSA 31.23, QED 0.73
Compound (SMILES): CC1=C(C(=O)OCC2CCCO2)C(c2ccccc2Cl)NC(=O)N1
InChIKey: JSJIRDHFNYDGJF-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 350.8, ALogP 2.69, HBA 4, HBD 2, PSA 76.66, QED 0.82
Compound (SMILES): O=C(O)CS(=O)(=O)C(c1ccccc1)c1ccccc1
InChIKey: XTXZDQKYJIHOMB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 290.34, ALogP 2.28, HBA 3, HBD 1, PSA 71.44, QED 0.92
Compound (SMILES): CCC(=O)N1CC23C=CC(CC2CC12CCCCC2)O3
InChIKey: ZVSXBCIDRDUSKT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 275.39, ALogP 3.05, HBA 2, HBD 0, PSA 29.54, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)n2nc(OC(=O)c3c(-c4ccccc4Cl)noc3C)cc2N)cc1
InChIKey: VTMHKOZJTOLXKW-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 472.91, ALogP 3.85, HBA 9, HBD 1, PSA 130.31, QED 0.43
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1ccncc1
InChIKey: PMFSIRVUTASGSX-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 256.26, ALogP 2.11, HBA 4, HBD 1, PSA 60.45, QED 0.89
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)C(OC)c1ccccc1
InChIKey: DTVUHKBSONUYRD-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 305.76, ALogP 3.67, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): Cc1ccc(C(=O)c2nc3c(n2O)CCCC3)cc1
InChIKey: WDIGDHJBEBANNW-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 256.3, ALogP 2.54, HBA 4, HBD 1, PSA 55.12, QED 0.66
Compound (SMILES): O=C(O)C1CCC(Cn2c(SCc3cc(=O)n4ccccc4n3)nc3ccsc3c2=O)CC1
InChIKey: JTFYVKOHGQBNHK-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 482.59, ALogP 3.65, HBA 9, HBD 1, PSA 106.56, QED 0.33
Compound (SMILES): COc1ccccc1NC(=O)N1CCN(c2ccc3nnc(-c4ccc(F)cc4)n3n2)CC1
InChIKey: PMTBNFRHRQCNHZ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 447.47, ALogP 3.29, HBA 7, HBD 1, PSA 87.89, QED 0.52
Compound (SMILES): Nc1nc(Cc2ccc3ccccc3c2)n(-c2ccccc2)n1
InChIKey: FXOHTCUFMQJDRC-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.37, ALogP 3.59, HBA 4, HBD 1, PSA 56.73, QED 0.63
Compound (SMILES): CCc1ccc(OCCCCCn2ccnc2)cc1
InChIKey: HMISJGAQUBRNMF-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 258.36, ALogP 3.69, HBA 3, HBD 0, PSA 27.05, QED 0.68
Compound (SMILES): Cc1c(C#N)c2ncn(Cc3ccccc3)c(=O)c2n1-c1ccccc1
InChIKey: PVIABTJIOOAOEW-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 340.39, ALogP 3.42, HBA 5, HBD 0, PSA 63.61, QED 0.57
Compound (SMILES): CC(=O)Nc1nc(SCCCc2ccccc2)n[nH]1
InChIKey: JJAUBHJBEBPWNB-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 276.36, ALogP 2.49, HBA 4, HBD 2, PSA 70.67, QED 0.63
Compound (SMILES): O=C(Nc1ccc2oc(-c3cccnc3)nc2c1)c1ccco1
InChIKey: FCIRGOFYUPUFTE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 305.29, ALogP 3.74, HBA 5, HBD 1, PSA 81.16, QED 0.62
Compound (SMILES): C/C=C\C=C/C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)c2ccc(OC)cc2)C3)c1
InChIKey: ZBWKXWITSNGIQI-XCWLROMOSA-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 488.54, ALogP 3.03, HBA 6, HBD 2, PSA 123.32, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)c(Cl)c1Cl
InChIKey: IXHOCCRODIUPBI-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 326.2, ALogP 2.02, HBA 4, HBD 0, PSA 55.84, QED 0.85
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIKey: OBSRTNGNQBVGJW-OUKQBFOZSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 431.95, ALogP 4.24, HBA 4, HBD 2, PSA 87.63, QED 0.69
Compound (SMILES): Cc1ccc2c(c1)nnn2C1CCN(C(=O)c2cccs2)CC1
InChIKey: BDUVNCNBXZNEDK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 326.43, ALogP 3.28, HBA 5, HBD 0, PSA 51.02, QED 0.73
Compound (SMILES): Cc1cccc(Nc2c([N+](=O)[O-])c(=O)oc3ccccc23)c1
InChIKey: ZNTOFZNJYOZWEA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 296.28, ALogP 3.75, HBA 5, HBD 1, PSA 85.38, QED 0.45
Compound (SMILES): O=C1/C(=C\c2cccs2)Sc2ccc3ccccc3c21
InChIKey: NYRSOTAWRKGABU-XNTDXEJSSA-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 294.4, ALogP 5.23, HBA 3, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): NC(=O)NC(=O)COC(=O)CCSc1ccccc1
InChIKey: WAOHNFBBVABSNM-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 282.32, ALogP 0.91, HBA 5, HBD 2, PSA 98.49, QED 0.6
Compound (SMILES): Cn1ncc(Cl)c1C(=O)NCc1ccc2c(c1)OCO2
InChIKey: VXRLVLJFBHTRBQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 293.71, ALogP 1.73, HBA 5, HBD 1, PSA 65.38, QED 0.94
Compound (SMILES): C/C(=N/NC(=O)c1ccncc1)c1ccccc1Cl
InChIKey: QZWHCEOEMMVVBN-YVLHZVERSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 273.72, ALogP 2.89, HBA 3, HBD 1, PSA 54.35, QED 0.69
Compound (SMILES): CN(Cc1ccco1)c1ncnc2ccc(-c3ccc4c(c3)OCCO4)cc12
InChIKey: MGWISWVMGDPFEE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1795, 1379, 1770 ]
Measurement: Potency = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 373.41, ALogP 4.3, HBA 6, HBD 0, PSA 60.62, QED 0.53
Compound (SMILES): c1cncc(Nc2nc(-c3cccnc3)cs2)c1
InChIKey: XYSYDZGXMGECOQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 254.32, ALogP 3.34, HBA 5, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)Nc2nnc(C3CCCCC3)s2)o1
InChIKey: ZRLDWPXGDJZQRS-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 291.38, ALogP 3.74, HBA 5, HBD 1, PSA 68.02, QED 0.93
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc3c(C(C)=O)c(C)oc3c3ccccc23)cc1
InChIKey: FGSOGDMHRSDVNW-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 409.46, ALogP 4.91, HBA 5, HBD 1, PSA 85.61, QED 0.47
Compound (SMILES): Cc1cccc(CNS(=O)(=O)c2ccc(-c3cnc(C4CC4)o3)cc2)c1
InChIKey: LAAGJVNSEZGLBG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 368.46, ALogP 4.01, HBA 4, HBD 1, PSA 72.2, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)C(C)NC2=NS(=O)(=O)c3ccccc32)cc1F
InChIKey: RTYXVLXPTGTDRO-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 361.4, ALogP 2.2, HBA 4, HBD 2, PSA 87.63, QED 0.88
Compound (SMILES): CS(=O)(=O)Nc1nnc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)s1
InChIKey: KYXBIDOLIRCKFH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 389.44, ALogP 1.55, HBA 9, HBD 2, PSA 144.19, QED 0.41
Compound (SMILES): CCN(C(=O)CN1CCOCC1)C1(C)C(=O)c2ccccc2C1=O.Cl
InChIKey: ZIRFODVJPYOEHW-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 330.38, ALogP 1, HBA 5, HBD 0, PSA 66.92, QED 0.77
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3cccnc3)C2)cc1Cl
InChIKey: FOJPDRZHZMAXSQ-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 409.9, ALogP 2.78, HBA 5, HBD 1, PSA 88.6, QED 0.82
Compound (SMILES): Cc1cc(C)cc(NC(S)=Nc2ccc(Cl)c(Cl)c2)c1
InChIKey: LSLBZAFVKUEBJS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 325.26, ALogP 5.64, HBA 1, HBD 2, PSA 24.39, QED 0.42
Compound (SMILES): CCOC(=O)c1[nH]cnc1C(=O)Nc1ccccc1
InChIKey: PYBMWJXRNWVANF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 259.26, ALogP 1.84, HBA 4, HBD 2, PSA 84.08, QED 0.82
Compound (SMILES): N#CC1=C(N)N2C(=C(C#N)C13CCCC3)Nc1ccccc12
InChIKey: SVRLFWBXGZTXKX-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 289.34, ALogP 2.92, HBA 5, HBD 2, PSA 88.87, QED 0.77
Compound (SMILES): CCn1nc(CC(=O)O)c2ccccc2c1=O
InChIKey: MRTHOHUPDKXDPL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 232.24, ALogP 1.04, HBA 4, HBD 1, PSA 72.19, QED 0.86
Compound (SMILES): CCOC(=O)N(CC)c1ccc(C(O)(C(=O)OC)C(F)(F)F)cc1
InChIKey: BRDLCWHSHREIJW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.31, ALogP 2.59, HBA 5, HBD 1, PSA 76.07, QED 0.83
Compound (SMILES): O=C(Nc1cccc(O)c1)c1cnn2cccnc12
InChIKey: ITQMZHAYNOWPSU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 254.25, ALogP 1.69, HBA 5, HBD 2, PSA 79.52, QED 0.73
Compound (SMILES): O=S(=O)(Nc1ccc(Cl)c(Cl)c1)N1CCOCC1
InChIKey: BFCUSBRBHPVJDJ-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 311.19, ALogP 1.98, HBA 3, HBD 1, PSA 58.64, QED 0.93
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)CCN1CCCC(C)C1
InChIKey: AQYOJUSOIYQPOJ-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 294.83, ALogP 3.71, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): Cc1ccc2cc(CN(Cc3cccs3)Cc3nnnn3CC3CCCO3)c(O)nc2c1C
InChIKey: GSSOZZGMMSSAFC-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 464.6, ALogP 3.99, HBA 9, HBD 1, PSA 89.19, QED 0.42
Compound (SMILES): CCN1CCN(C(c2cccs2)C(C)NC(=O)c2cccc(OC)c2)CC1
InChIKey: WSZGCXBKFDTQLL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 387.55, ALogP 3.25, HBA 5, HBD 1, PSA 44.81, QED 0.79
Compound (SMILES): O=C1/C(=C/NC2CCS(=O)(=O)C2)c2ccccc2C(=O)N1c1ccccc1
InChIKey: RYDNQAGZDZVUIK-LDADJPATSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.44, ALogP 1.99, HBA 5, HBD 1, PSA 83.55, QED 0.65
Compound (SMILES): O=C(NC1CC2CCCC(C1)N2)c1ccccc1
InChIKey: WYWOKTMOHGMQKP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 244.34, ALogP 2.09, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): Cc1ccc(C)c(NC(=O)C2C(c3ccccc3)C2(Cl)Cl)c1
InChIKey: FIEOVIRMGLLWCZ-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 334.25, ALogP 4.83, HBA 1, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): Cc1ccccc1C(NC(N)=O)c1ccccc1
InChIKey: VLBUUPJRYPTPGB-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 240.31, ALogP 2.75, HBA 1, HBD 2, PSA 55.12, QED 0.85
Compound (SMILES): CC1(CC(=O)O)C(=O)N=C2C=CC=CN21
InChIKey: LDFNPELUPZWWBZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 206.2, ALogP 0.54, HBA 3, HBD 1, PSA 69.97, QED 0.72
Compound (SMILES): NC(S)=Nc1cccc(O)c1
InChIKey: BHJYKFUCQNISJA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 168.22, ALogP 1.27, HBA 2, HBD 3, PSA 58.61, QED 0.34
Compound (SMILES): CC(C)Nc1ccccc1
InChIKey: FRCFWPVMFJMNDP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 135.21, ALogP 2.51, HBA 1, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): O=C(CSc1nncn1-c1ccccc1)Nc1ccccc1F
InChIKey: GENRJJBGBIYVRG-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 328.37, ALogP 3.14, HBA 5, HBD 1, PSA 59.81, QED 0.73
Compound (SMILES): COCC(=O)Nc1cc(C)cn(Cc2c(F)cccc2Cl)c1=O
InChIKey: SKENCUQRTFADKU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 338.77, ALogP 2.58, HBA 4, HBD 1, PSA 60.33, QED 0.91
Compound (SMILES): CCOc1ccccc1CN1CCNC(=O)C1CC(=O)N(C)CCc1cnn(C)c1
InChIKey: HJQWJCRSFXXMJB-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 413.52, ALogP 1.21, HBA 6, HBD 1, PSA 79.7, QED 0.67
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(CCC(=O)NCc2ccc(OCC)cc2)c1C
InChIKey: LHBZJKBIRXXBQU-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 372.47, ALogP 3.46, HBA 4, HBD 2, PSA 80.42, QED 0.66
Compound (SMILES): O=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)NCc1ccco1
InChIKey: RFQSUTIOBKWFGN-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 387.42, ALogP 2.48, HBA 7, HBD 2, PSA 98.49, QED 0.63
Compound (SMILES): COc1ccc(CCc2nc(N)nn2-c2ccccc2)cc1OC
InChIKey: LJDBDKCNZWERFL-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.38, ALogP 2.65, HBA 6, HBD 1, PSA 75.19, QED 0.75
Compound (SMILES): Cc1ccccc1OCC(=O)N1CCc2ccccc2C1
InChIKey: NATIBIGDBDUWFJ-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of His6-tagged NOTUM purified from human HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 281.36, ALogP 2.96, HBA 2, HBD 0, PSA 29.54, QED 0.87
Compound (SMILES): O=C(NCCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1cc(F)c(F)cc1Cl
InChIKey: JDTZIGISGMVZKK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 437.75, ALogP 4.78, HBA 4, HBD 2, PSA 84.27, QED 0.21
Compound (SMILES): CC(C)Cn1cnc2c1c(=O)n(CC(=O)Nc1ccc3c(c1)OCO3)c(=O)n2Cc1ccccc1
InChIKey: HUYWIMWNIGKFEN-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 475.51, ALogP 2.43, HBA 9, HBD 1, PSA 109.38, QED 0.44
Compound (SMILES): CC(C)c1ccccc1OCCNS(C)(=O)=O
InChIKey: SVWRVEAFWUFCEE-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 257.36, ALogP 1.74, HBA 3, HBD 1, PSA 55.4, QED 0.79
Compound (SMILES): COc1c(Cl)cc(Cl)cc1CNCCNCCO.Cl
InChIKey: VYROEHVLQOPGOX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 293.19, ALogP 1.67, HBA 4, HBD 3, PSA 53.52, QED 0.64
Compound (SMILES): CCOC(=O)c1ccc(NS(=O)(=O)c2c(C)n(C)c(=O)n(C)c2=O)cc1
InChIKey: JWSVVUWOOJTXJB-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 381.41, ALogP 0.37, HBA 8, HBD 1, PSA 116.47, QED 0.75
Compound (SMILES): c1ccc2c(CCNc3[nH]cnc4ncnc3-4)cccc2c1
InChIKey: PGQQBXWUYQQHQV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 289.34, ALogP 3.11, HBA 4, HBD 2, PSA 66.49, QED 0.61
Compound (SMILES): Cc1ccsc1CCN1C(=O)N(c2ccc(F)cc2)C(=O)C1CC(=O)Nc1ccccc1
InChIKey: NRBFJHDANDGXCA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 451.52, ALogP 4.6, HBA 4, HBD 1, PSA 69.72, QED 0.53
Compound (SMILES): O=c1c2ccccc2c(-c2nnc(S)o2)nn1Cc1ccccc1
InChIKey: LVEKKDXKPJDYLK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 336.38, ALogP 2.78, HBA 7, HBD 1, PSA 73.81, QED 0.58
Compound (SMILES): CCCCCc1ccc(-c2cn(CCc3c[nH]c4ccccc34)nn2)cc1
InChIKey: WWXSVOKEIVKPAF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 358.49, ALogP 5.4, HBA 3, HBD 1, PSA 46.5, QED 0.43
Compound (SMILES): CNc1nnc(-c2cc3ccccc3oc2=O)s1
InChIKey: DZTWMCBALPGOQO-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 259.29, ALogP 2.35, HBA 6, HBD 1, PSA 68.02, QED 0.72
Compound (SMILES): O=C1C(Cl)=C(Cl)C(=O)c2c(O)ccc(O)c21
InChIKey: UVESKDKGJSABKP-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Inverse agonist activity at GPR55 in human MDA-MB-231 cells assessed as reduction in cell viability incubated for 24 hrs by MTT assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 259.04, ALogP 2.17, HBA 4, HBD 2, PSA 74.6, QED 0.7
Compound (SMILES): CC(=O)Cn1cnc2sc(-c3ccccc3)cc2c1=O
InChIKey: XFUUWSGZPKGQTB-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 284.34, ALogP 2.71, HBA 5, HBD 0, PSA 51.96, QED 0.74
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(-c3noc(-c4cc(OC)c(OC)c(OC)c4)n3)cc2)cc1
InChIKey: XANXVUBMCHUEIU-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 475.5, ALogP 4.62, HBA 8, HBD 1, PSA 104.94, QED 0.37
Compound (SMILES): O=C(c1cccs1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: AGDDTOSKNHZFJZ-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 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 354.43, ALogP 2.03, HBA 4, HBD 0, PSA 57.69, QED 0.85
Compound (SMILES): COc1ccc2oc(=O)cc(CN(C)Cc3ccccc3)c2c1
InChIKey: MZFDMHGTJLIQCI-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 309.37, ALogP 3.43, HBA 4, HBD 0, PSA 42.68, QED 0.68
Compound (SMILES): Cc1ccc(SCC(=O)NCc2ccncc2)cc1
InChIKey: GDEOXZCBSPZBEP-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 272.37, ALogP 2.8, HBA 3, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1nc(-c2ccc(Cl)cc2)n[nH]1
InChIKey: KTTQQVXGUFGJSY-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.73, ALogP 2.93, HBA 4, HBD 1, PSA 78.95, QED 0.74
Compound (SMILES): O=C(CCc1ccccc1)n1nc(-c2ccccc2)nc1NCc1ccco1
InChIKey: GKZDXDGJSGTZIS-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 372.43, ALogP 4.42, HBA 6, HBD 1, PSA 72.95, QED 0.52
Compound (SMILES): C=C1CSc2nc(=O)c3c4c(sc3n21)CCCC4
InChIKey: SIRZVUWZCZMOBB-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 276.39, ALogP 2.91, HBA 5, HBD 0, PSA 34.89, QED 0.69
Compound (SMILES): Cc1ccsc1/C=C1/C(=O)NN(c2ccccc2)C1=O
InChIKey: BXTPTKSTDRONEX-XFXZXTDPSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 284.34, ALogP 2.52, HBA 3, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): CNC(=O)c1c(NC(=O)C(C)C)sc2c1CCC2
InChIKey: MJHATJHPFWUYCD-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 266.37, ALogP 2.19, HBA 3, HBD 2, PSA 58.2, QED 0.88
Compound (SMILES): COc1ccc(-c2noc(N(C)CC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1
InChIKey: WDMWJMVFRAYASA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 406.36, ALogP 3.84, HBA 6, HBD 1, PSA 80.49, QED 0.67
Compound (SMILES): COc1cc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)cc(OC)c1
InChIKey: BLCMPQUGWWVLAU-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 489.59, ALogP 2.97, HBA 7, HBD 1, PSA 97.41, QED 0.64
Compound (SMILES): [N-]=[N+]=CC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIKey: VCLRDQHWCQVRQY-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 319.32, ALogP 1.76, HBA 3, HBD 0, PSA 90.85, QED 0.36
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CN(C(=O)CN1CCN(c2ccccc2)CC1)CC3
InChIKey: DJWJZNGQADHPRW-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 388.52, ALogP 3.18, HBA 3, HBD 1, PSA 42.58, QED 0.75