lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C)c(OCC(=O)Nc2cnc(O)nc2O)c1
InChIKey: LYPKBYMSBBRATM-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 289.29, ALogP 1.52, HBA 6, HBD 3, PSA 104.57, QED 0.79
Compound (SMILES): COc1ccc2nc(NC(=O)CSc3nnnn3C)sc2c1
InChIKey: PASJFHYRVVFKME-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 336.4, ALogP 1.56, HBA 9, HBD 1, PSA 94.82, QED 0.71
Compound (SMILES): O=S(=O)(c1ccccc1Oc1ccc(Cl)cc1Cl)N1CCCCC1
InChIKey: LBHQKQGLGPQRKU-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 386.3, ALogP 4.96, HBA 3, HBD 0, PSA 46.61, QED 0.75
Compound (SMILES): Cc1cc(-c2[nH]nc3c2C(c2ccc(Cl)cc2)C(C#N)=C(N)O3)c(C)s1
InChIKey: NVKHVNLAXSFFOV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.88, ALogP 4.63, HBA 5, HBD 2, PSA 87.72, QED 0.68
Compound (SMILES): COc1cc(NC(=O)c2ccco2)c(OC)cc1NC(=O)CCC(=O)Nc1cc(C)ccc1C
InChIKey: ROQHUVJQRZYWLM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 465.51, ALogP 4.52, HBA 6, HBD 3, PSA 118.9, QED 0.43
Compound (SMILES): COCCNC(=O)c1cc(C)ccc1C
InChIKey: MWXGXYOLPCFWRY-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 207.27, ALogP 1.68, HBA 2, HBD 1, PSA 38.33, QED 0.76
Compound (SMILES): Cc1ccccc1C(=O)Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1
InChIKey: DPEDHHUCFLLOPR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 374.4, ALogP 4.2, HBA 3, HBD 3, PSA 95.5, QED 0.62
Compound (SMILES): Cn1c(SCc2ccccc2)nnc1-c1ccc(O)cc1
InChIKey: GISVXBSFZMKOTI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 297.38, ALogP 3.48, HBA 5, HBD 1, PSA 50.94, QED 0.75
Compound (SMILES): O=C(O)CCn1cc(C=C2C(=O)NC(=S)NC2=O)c(-c2cc3ccccc3oc2=O)n1
InChIKey: LJKVWAWDRLURJW-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 438.42, ALogP 1.05, HBA 8, HBD 3, PSA 143.53, QED 0.23
Compound (SMILES): CS(=O)(=O)N1CCC[C@@]2(CCN(C(=O)Nc3cccc(F)c3)C2)C1
InChIKey: QVARYWDKXVHWHK-INIZCTEOSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 355.44, ALogP 2.11, HBA 3, HBD 1, PSA 69.72, QED 0.88
Compound (SMILES): O=C(Nc1ccccc1C(F)(F)F)N1CC=C(c2c[nH]c3ccccc23)CC1
InChIKey: PDNKAMTWSOMMTC-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 385.39, ALogP 5.51, HBA 1, HBD 2, PSA 48.13, QED 0.6
Compound (SMILES): O=C(NC(=S)NNC(=O)c1cccs1)c1ccccc1
InChIKey: MLMDSAPNHYWIIW-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 305.38, ALogP 1.7, HBA 4, HBD 3, PSA 70.23, QED 0.58
Compound (SMILES): CN(C(=O)c1cccnc1)c1nnc(-c2cccnc2)s1
InChIKey: FASDLJZKZQRXCL-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 297.34, ALogP 2.27, HBA 6, HBD 0, PSA 71.87, QED 0.74
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(C(=O)/C=C/c3ccncc3)cc2)c1
InChIKey: WQYVHLGDXLIFOP-BJMVGYQFSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 342.4, ALogP 4.54, HBA 3, HBD 1, PSA 59.06, QED 0.55
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)Nc1ccc(C(=O)N2CCc3ccccc3C2)cc1
InChIKey: VRGXABKKSFFFLG-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 411.48, ALogP 3.29, HBA 5, HBD 1, PSA 92.51, QED 0.71
Compound (SMILES): CSc1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: IZKKOBYVBDQOBT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 288.33, ALogP 3.57, HBA 4, HBD 1, PSA 72.24, QED 0.53
Compound (SMILES): COc1ccc2cc(C(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)ccc2c1
InChIKey: IKVLEJHXISCRHT-BJMVGYQFSA-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 378.42, ALogP 4.77, HBA 5, HBD 0, PSA 53.99, QED 0.44
Compound (SMILES): Cc1c(C=O)c2cc(OCc3ccccc3)ccc2n1C
InChIKey: XYIAYVVMANDBSV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 279.34, ALogP 3.88, HBA 3, HBD 0, PSA 31.23, QED 0.68
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)O)cc1
InChIKey: OHMIHTVYDBCNFQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 397.45, ALogP 3.79, HBA 4, HBD 1, PSA 83.91, QED 0.66
Compound (SMILES): CCc1c(C)nc2c(OC)cccc2c1Cl
InChIKey: ZNIRMMHYZZNFNX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 235.71, ALogP 3.77, HBA 2, HBD 0, PSA 22.12, QED 0.79
Compound (SMILES): CCOC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1
InChIKey: OEUJMRYZHGVHKO-CMDGGOBGSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 287.36, ALogP 2.5, HBA 3, HBD 0, PSA 46.61, QED 0.63
Compound (SMILES): CSc1nnc2c(n1)c(C)nn2-c1ccc(C)cc1
InChIKey: QUPVHQKXGPDVGW-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 271.35, ALogP 2.55, HBA 6, HBD 0, PSA 56.49, QED 0.67
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CN1CCN(C23CC4CC(CC(C4)C2)C3)CC1
InChIKey: JLRFZNYTHZAEKY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 411.55, ALogP 3, HBA 5, HBD 1, PSA 61.88, QED 0.76
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2cccc3c2C(=O)N(CCOC)C3)cc1
InChIKey: MCJNDWGDTMWYTR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 445.54, ALogP 2.57, HBA 5, HBD 1, PSA 96.02, QED 0.64
Compound (SMILES): Cc1ccc(Cc2nc3ccccc3nc2SCC(=O)NCc2ccccc2Cl)cc1
InChIKey: FYDIFKCSKUWDPL-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 447.99, ALogP 5.59, HBA 4, HBD 1, PSA 54.88, QED 0.37
Compound (SMILES): Cc1nn(CC(=O)Nc2ccccn2)c(C)c1Br
InChIKey: DNLFUFFUKXVNDV-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 309.17, ALogP 2.3, HBA 4, HBD 1, PSA 59.81, QED 0.95
Compound (SMILES): CCc1ccc(C(=O)CN(C#N)c2nc(C)cc(C)n2)cc1
InChIKey: AFZDDVZZISKIDC-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 294.36, ALogP 2.83, HBA 5, HBD 0, PSA 69.88, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)Nc2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc1
InChIKey: GSVRZKREVYGGLI-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 394.5, ALogP 4.71, HBA 4, HBD 2, PSA 71.34, QED 0.66
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2ccc(Br)o2)sc2c1CCCC2
InChIKey: FVBABWGNUZSORX-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 398.28, ALogP 4.41, HBA 5, HBD 1, PSA 68.54, QED 0.78
Compound (SMILES): COC(=O)c1cc(-c2ccc(OC)cc2)[nH]n1
InChIKey: FJNMXQMHEIWMQI-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 232.24, ALogP 1.87, HBA 4, HBD 1, PSA 64.21, QED 0.82
Compound (SMILES): CCC(CC)c1nnc(NS(=O)(=O)Cc2ccccc2)s1
InChIKey: PGPUTZVYBZOOOM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 325.46, ALogP 3.38, HBA 5, HBD 1, PSA 71.95, QED 0.85
Compound (SMILES): c1ccc(-c2nc(-c3cccs3)[nH]c2-c2ccccc2)cc1
InChIKey: RLJCULGZUPDOJI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 302.4, ALogP 5.47, HBA 2, HBD 1, PSA 28.68, QED 0.53
Compound (SMILES): CCc1noc(C)c1C(=O)Nc1ncc(C)s1
InChIKey: ITENTARUJOUWBO-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 251.31, ALogP 2.56, HBA 5, HBD 1, PSA 68.02, QED 0.91
Compound (SMILES): COc1ccc(OC2CCN(S(=O)(=O)c3cccc(F)c3)CC2)cc1
InChIKey: WUMCZFVFNVOWPP-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 365.43, ALogP 3.07, HBA 4, HBD 0, PSA 55.84, QED 0.82
Compound (SMILES): Cc1nnsc1C(=O)NC(C)C12CC3CC(CC(C3)C1)C2
InChIKey: JRRDAFCLWYZBPF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 305.45, ALogP 3.18, HBA 4, HBD 1, PSA 54.88, QED 0.93
Compound (SMILES): O=C(CN1CCCN(S(=O)(=O)c2ccc(Br)s2)CC1)Nc1ccc(Cl)cc1
InChIKey: GRXRLIOQEAVCNP-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 492.85, ALogP 3.5, HBA 5, HBD 1, PSA 69.72, QED 0.69
Compound (SMILES): O=C(c1ccncc1)N1N=C(C2CCCCC2)CC1(O)C(F)(F)F
InChIKey: JDFYKIXWHRGGGL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 341.33, ALogP 3.11, HBA 4, HBD 1, PSA 65.79, QED 0.9
Compound (SMILES): CCn1cc(C(=O)N2CC=C(c3ccccc3)CC2)c(=O)c2ccc(C)nc21
InChIKey: MOOZWTRXZAGZGI-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 373.46, ALogP 3.65, HBA 4, HBD 0, PSA 55.2, QED 0.7
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)c1c(NCc2ccc(C)o2)sc2c1CCCC2
InChIKey: YYSUFUXBEXLMRB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 430.96, ALogP 6.05, HBA 5, HBD 2, PSA 63.5, QED 0.5
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1noc2c1CCCC2
InChIKey: GOJLVKDFCNAYBB-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 286.29, ALogP 2.53, HBA 5, HBD 1, PSA 73.59, QED 0.92
Compound (SMILES): CC1=C(C(=O)OCC2CCCO2)C(c2ccc(C)cc2)C2=C(O)CC(C)(C)CC2=N1
InChIKey: KNZHASCMZKMZCR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 409.53, ALogP 5.16, HBA 5, HBD 1, PSA 68.12, QED 0.7
Compound (SMILES): Cc1cc(N(CCO)CCO)nc(-n2nc(C)cc2C)n1
InChIKey: IYJHKUTZWIDRCZ-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 291.36, ALogP 0.38, HBA 7, HBD 2, PSA 87.3, QED 0.8
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2c(C(=O)Nc3ccccc3)sc3nc(C)cc(=O)n23)cc1
InChIKey: UHFGNZKBZMNBBB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 462.49, ALogP 3.36, HBA 8, HBD 2, PSA 118.87, QED 0.44
Compound (SMILES): Cc1ccc(-c2noc(CCC(=O)NCc3ccccc3CN3CCOCC3)n2)cc1
InChIKey: PUNTVDBZFOVBEB-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 420.51, ALogP 3.13, HBA 6, HBD 1, PSA 80.49, QED 0.6
Compound (SMILES): CS(=O)(=O)Nc1ccc(C2=NN(S(C)(=O)=O)C(c3cccs3)C2)cc1
InChIKey: IPFLPGLXBNNWQS-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 399.52, ALogP 2.23, HBA 6, HBD 1, PSA 95.91, QED 0.83
Compound (SMILES): O=C(Nc1cccc(OC(=O)c2ccco2)c1)c1ccco1
InChIKey: GBUJVKBEJDPIJW-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 297.27, ALogP 3.34, HBA 5, HBD 1, PSA 81.68, QED 0.59
Compound (SMILES): O=C(c1cc2c(s1)CCCC2)N1CCC2(CC1)OCCO2
InChIKey: CPVZOFPNHQPMQJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 307.42, ALogP 2.61, HBA 4, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): CCOC(=O)N1CCc2c(sc(NC(=O)CN3CCOCC3)c2C(=O)Nc2ccccc2)C1
InChIKey: YLBBPLJQJSVASN-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 472.57, ALogP 2.79, HBA 7, HBD 2, PSA 100.21, QED 0.67
Compound (SMILES): CCN=C(Nc1cccc(F)c1)SC1CC(=O)N(c2ccc(OC)cc2)C1=O
InChIKey: WHKHIRTWRXMCAU-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 401.46, ALogP 3.69, HBA 5, HBD 1, PSA 71, QED 0.47
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(-c3cc[nH]n3)c(C)n(N)c2=O)cc1
InChIKey: VQOWASSHQYIPIN-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 323.36, ALogP 1.82, HBA 5, HBD 3, PSA 105.8, QED 0.64
Compound (SMILES): Cc1cccc(-c2nc3cc([N+](=O)[O-])ccc3o2)c1
InChIKey: YTIRRQOOPVMGTA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 254.25, ALogP 3.71, HBA 4, HBD 0, PSA 69.17, QED 0.52
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1)c1ccc(Br)o1
InChIKey: XTTROILUQOLAFT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 488.77, ALogP 4.91, HBA 4, HBD 1, PSA 65.79, QED 0.57
Compound (SMILES): Cc1cccc2c(=O)c(-c3ccc4c(c3)OCO4)c(NC(=O)c3ccco3)oc12
InChIKey: VUBLYIOCWZPNRJ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 389.36, ALogP 4.34, HBA 6, HBD 1, PSA 90.91, QED 0.56
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)c1ccc(OCC(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: BMGHGYFJNKHILH-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 556.58, ALogP 6.77, HBA 5, HBD 2, PSA 93.73, QED 0.27
Compound (SMILES): Cc1ccc(-c2[nH]nc(N)c2N=Nc2ccccc2C)cc1
InChIKey: VOCKHRGRLWCBLC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 291.36, ALogP 4.69, HBA 4, HBD 2, PSA 79.42, QED 0.69
Compound (SMILES): CCCN1CCCc2cc(CN(CCCN3CCOCC3)C(=O)Nc3ccc(CC)cc3)ccc21
InChIKey: WLVAMPGCIWPSJY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 478.68, ALogP 5.17, HBA 4, HBD 1, PSA 48.05, QED 0.51
Compound (SMILES): Cc1cc(NC(=O)Cn2nc(-c3ccccc3F)ccc2=O)ccc1-n1cnnn1
InChIKey: BWBBIPXFAGYVIB-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 405.39, ALogP 1.97, HBA 8, HBD 1, PSA 107.59, QED 0.54
Compound (SMILES): CCOc1ccc(NS(=O)(=O)N(C)C)cc1
InChIKey: JDVADIUHDDCFHF-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 244.32, ALogP 1.3, HBA 3, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C)cc2)nc(C)n1
InChIKey: BSLSCGFADKWGNT-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 396.47, ALogP 3.45, HBA 5, HBD 2, PSA 101.05, QED 0.69
Compound (SMILES): Cc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)c(C)c1
InChIKey: QXQRWKQVBVSIKE-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 295.29, ALogP 2.8, HBA 3, HBD 1, PSA 74.68, QED 0.86
Compound (SMILES): O=C(c1ccc2ccccc2c1)N1CCN(c2ccc(O)cc2)CC1
InChIKey: JQPVGLUWXLZHRL-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 332.4, ALogP 3.51, HBA 3, HBD 1, PSA 43.78, QED 0.78
Compound (SMILES): CC(C)C(=O)Nc1cccc(NC(=O)c2cccc(Br)c2)c1
InChIKey: POYFTMVNLIUIRE-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 361.24, ALogP 4.3, HBA 2, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): CCC(C)n1c(=N)c(C(=O)NC2CCCCC2)cc2c(=O)n3ccccc3nc21
InChIKey: YTRHYUONMMQKRB-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 393.49, ALogP 3.16, HBA 6, HBD 2, PSA 92.25, QED 0.67
Compound (SMILES): COC(=O)c1ccc(Cl)c(NC(=O)CSc2nc[nH]n2)c1
InChIKey: XPKQIWYGFHKQDQ-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 326.77, ALogP 1.98, HBA 6, HBD 2, PSA 96.97, QED 0.64
Compound (SMILES): Oc1c2c(nc3ccccc13)CCCCC2
InChIKey: LDMBBNQWWBTULE-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 213.28, ALogP 3.21, HBA 2, HBD 1, PSA 33.12, QED 0.68
Compound (SMILES): COc1ccc(C2=CC(c3ccc(C)cc3)n3nnnc3N2)cc1
InChIKey: FJQYKMPHCPKIQF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 319.37, ALogP 3.05, HBA 6, HBD 1, PSA 64.86, QED 0.8
Compound (SMILES): CC(C)CC1C(C#N)=C(N)OC2=C1C(=O)CC(c1ccccc1)C2
InChIKey: KBALFCXSMKSFRZ-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 322.41, ALogP 3.77, HBA 4, HBD 1, PSA 76.11, QED 0.92
Compound (SMILES): C=CCc1ccc(OCC(O)CN2CCC(Cc3ccccc3)CC2)c(OC)c1.Cl
InChIKey: PABOLTKJZJSHMO-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  6130 nM (pChEMBL 5.2129998207092285)
Descriptors: MW 395.54, ALogP 4.12, HBA 4, HBD 1, PSA 41.93, QED 0.61
Compound (SMILES): Cc1cccc(NC(=O)c2cnccn2)c1
InChIKey: ASWRZMFQNLKJSF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 213.24, ALogP 2.04, HBA 3, HBD 1, PSA 54.88, QED 0.83
Compound (SMILES): O=C(Nc1cccc(F)c1)c1ccccc1-c1ccccc1
InChIKey: NCVRHULAKIIYCY-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 291.33, ALogP 4.75, HBA 1, HBD 1, PSA 29.1, QED 0.74
Compound (SMILES): O=C(NNC(=S)NC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1
InChIKey: FLYCBAJDRHWCGW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 344.35, ALogP 1.54, HBA 5, HBD 3, PSA 113.37, QED 0.44
Compound (SMILES): CCOC(=O)CCC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1
InChIKey: RLTVRLFPXXUJGL-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay for biased ligands (antagonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: IC50 > 64602 nM (pChEMBL 4.190000057220459)
Descriptors: MW 402.47, ALogP 2.72, HBA 5, HBD 1, PSA 92.78, QED 0.72
Compound (SMILES): Cc1cc(C)c2nc(SCC(=O)NCC3CCCO3)c(C#N)cc2c1
InChIKey: USDBEAGIJKZANR-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 355.46, ALogP 3.11, HBA 5, HBD 1, PSA 75.01, QED 0.83
Compound (SMILES): C=CCc1cccc(CNc2nc3ccccc3n2C)c1O
InChIKey: MBHLTSFTHVNZHP-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 293.37, ALogP 3.62, HBA 4, HBD 2, PSA 50.08, QED 0.71
Compound (SMILES): COc1cc(NC(=O)CSc2ccc(-c3ccco3)nn2)cc(OC)c1
InChIKey: LRBQXMHWEMQERL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 371.42, ALogP 3.48, HBA 7, HBD 1, PSA 86.48, QED 0.64
Compound (SMILES): COc1ccc(CCNC(=O)C(C)Sc2ccc(C)cc2)cc1OC
InChIKey: HTOWLYWHZWNCJR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 359.49, ALogP 3.85, HBA 4, HBD 1, PSA 47.56, QED 0.73
Compound (SMILES): Cc1ccc(N2C(=O)C(c3ccccc3)C(c3nc4ccccc4s3)=C2N)cc1
InChIKey: PFRPPRMXMMBGKS-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 397.5, ALogP 5.06, HBA 4, HBD 1, PSA 59.22, QED 0.53
Compound (SMILES): CCC(C)n1nnc2c(=O)oc3ccccc3c21
InChIKey: QBGFQEMBIAXCGJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 243.27, ALogP 2.51, HBA 5, HBD 0, PSA 60.92, QED 0.65
Compound (SMILES): CC(C)(C)NC(=O)CSc1nncn1NCc1cccc2ccccc12
InChIKey: OHJUXWRWOMJHQW-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 369.49, ALogP 3.18, HBA 6, HBD 2, PSA 71.84, QED 0.65
Compound (SMILES): CC(C)Cc1nnc(NC(=O)CCC(=O)N2CCN(c3ccccn3)CC2)s1
InChIKey: ZOGDPIRGEBJBOG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 402.52, ALogP 2.2, HBA 7, HBD 1, PSA 91.32, QED 0.76
Compound (SMILES): CC(C)C(NS(=O)(=O)c1cccs1)C(=O)NCc1ccc2c(c1)OCO2
InChIKey: NZQFDNNYULXYRO-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 396.49, ALogP 2.1, HBA 6, HBD 2, PSA 93.73, QED 0.75
Compound (SMILES): COC(=O)c1cc2c(s1)-c1ccc(OC)cc1CC2
InChIKey: CWYQYFSGMAQBRN-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 274.34, ALogP 3.31, HBA 4, HBD 0, PSA 35.53, QED 0.79
Compound (SMILES): CC1CCCC(NC(=O)CN=C(S)N(Cc2ccccc2)Cc2cccs2)C1C
InChIKey: FBORSIAAQPABHS-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 429.66, ALogP 4.98, HBA 3, HBD 2, PSA 44.7, QED 0.37
Compound (SMILES): COc1cccc(C(=O)NC(=S)NCc2ccco2)c1
InChIKey: LLDGDPUXCOKHHA-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 290.34, ALogP 2.09, HBA 4, HBD 2, PSA 63.5, QED 0.84
Compound (SMILES): COc1ccc(N2CCN(C3CCCN(C(=O)C4=C(C)OCCO4)C3)CC2)cc1
InChIKey: GMDLXFWCJQARBL-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 401.51, ALogP 2.09, HBA 6, HBD 0, PSA 54.48, QED 0.77
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)c2ccc3c(c2)nnn3C2CCCC2)c1
InChIKey: IOBAGDAYJHNBIR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 378.43, ALogP 3.98, HBA 6, HBD 1, PSA 86.11, QED 0.68
Compound (SMILES): Cc1ccccc1Cn1nc(C)c(NC(=O)c2ccccc2)c1C
InChIKey: ABTWROPXFRYGQQ-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 319.41, ALogP 4.11, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): CCOC(=O)Cn1c(S(=O)(=O)Cc2cccc(F)c2)nc(-c2ccccc2)c1-c1ccccc1
InChIKey: ATIWXISSLOJRAN-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 478.55, ALogP 4.89, HBA 6, HBD 0, PSA 78.26, QED 0.34
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=O)c4cc(OC)c(OC)c(OC)c4)ccc3n2)CC1
InChIKey: RRLWPFBJJIWKLX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 464.57, ALogP 3.96, HBA 7, HBD 1, PSA 76.16, QED 0.57
Compound (SMILES): Brc1ccc(CNCc2cccs2)cc1
InChIKey: CQRMPPYXHRNRII-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 = 100 nM (pChEMBL 7)
Descriptors: MW 282.21, ALogP 3.8, HBA 2, HBD 1, PSA 12.03, QED 0.9
Compound (SMILES): Cc1cc2c(s1)CCCCC(=O)N2
InChIKey: STFJRPRJXWICAP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 195.29, ALogP 2.72, HBA 2, HBD 1, PSA 29.1, QED 0.68
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: NRVVQIXTPLMDHU-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 415.49, ALogP 2.77, HBA 3, HBD 1, PSA 73.48, QED 0.7