lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc2nc(-c3nccs3)ccc2c1
InChIKey: ALMRBVMIIFJGOL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 212.28, ALogP 3.36, HBA 3, HBD 0, PSA 25.78, QED 0.62
Compound (SMILES): Cc1ccc(NCC(=O)c2ccc(C)cc2)cc1
InChIKey: SGGKYJIDDINKSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 239.32, ALogP 3.6, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CC1=C(C)C(=O)N(c2ccccn2)C1=O
InChIKey: XRBVGKIFJFZOML-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 202.21, ALogP 1.29, HBA 3, HBD 0, PSA 50.27, QED 0.64
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccccc1Cl
InChIKey: SPKPSVZKSHMXAY-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 298.77, ALogP 3.79, HBA 1, HBD 2, PSA 44.89, QED 0.76
Compound (SMILES): O=CN1CCN(C(=O)CN2C(=O)c3ccccc3C2=O)CC1
InChIKey: ZXTHJMQPSIZKQX-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 301.3, ALogP -0.42, HBA 4, HBD 0, PSA 78, QED 0.56
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCc1ccco1
InChIKey: XTZIEIRTKSCYJK-VMPITWQZSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 272.26, ALogP 2.52, HBA 4, HBD 1, PSA 85.38, QED 0.51
Compound (SMILES): COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)OC[C@@H]2CCC[N+]3(C)CCCCC23)cc1OC.[I-]
InChIKey: HSZFTVQRXWKKRA-LOPWVYQXSA-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 493.62, ALogP 4.43, HBA 5, HBD 1, PSA 73.86, QED 0.33
Compound (SMILES): NC1=NC[C@H](Cc2ccc(O)cc2)N1CCc1cccc2ccccc12
InChIKey: PZECGPMKEVSTQM-IBGZPJMESA-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 345.45, ALogP 3.33, HBA 4, HBD 2, PSA 61.85, QED 0.75
Compound (SMILES): Cc1ccc(S(=O)(=O)CCc2nnc(NC(=O)c3ccccn3)s2)cc1
InChIKey: YCBCPWLPLKVDMF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 388.47, ALogP 2.51, HBA 7, HBD 1, PSA 101.91, QED 0.7
Compound (SMILES): Cc1ccc(S(=O)(=O)CCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIKey: GLKSTKBJIBVKEJ-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 348.38, ALogP 2.71, HBA 5, HBD 1, PSA 106.38, QED 0.64
Compound (SMILES): Cc1ccc(CNC(=O)C2CCC(=O)N(CC3CCCCC3)C2)o1
InChIKey: GNCKNLPOWVVUEQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 332.44, ALogP 3.02, HBA 3, HBD 1, PSA 62.55, QED 0.9
Compound (SMILES): CNS(=O)(=O)c1cc(-c2nnc(Nc3ccc(CC(N)=O)cc3)c3ccccc23)ccc1C
InChIKey: AKQXLDWJLIRRAG-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 461.55, ALogP 3.28, HBA 6, HBD 3, PSA 127.07, QED 0.39
Compound (SMILES): COc1ccc(CNc2ncccc2[N+](=O)[O-])cc1
InChIKey: XVDHPQASEKWQQF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 259.26, ALogP 2.61, HBA 5, HBD 1, PSA 77.29, QED 0.66
Compound (SMILES): CC(C)CC(=O)NC(N=C(S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl
InChIKey: BVTNRBKKRGUAPD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 433.79, ALogP 4.79, HBA 3, HBD 3, PSA 66.38, QED 0.27
Compound (SMILES): c1ccc(CSc2ccc(-c3ccccn3)nn2)nc1
InChIKey: BMHGUWQJWGVXMD-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 280.36, ALogP 3.23, HBA 5, HBD 0, PSA 51.56, QED 0.69
Compound (SMILES): Oc1cc(-c2ccccc2)nc2nc(-c3ccco3)nn12
InChIKey: XBAVLFNTBAMUND-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 278.27, ALogP 2.76, HBA 6, HBD 1, PSA 76.45, QED 0.61
Compound (SMILES): Cc1ccccc1NC(=O)c1ccccc1NC(=O)Cc1cccc2ccccc12
InChIKey: KJJPFZJHTWFEOW-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 394.47, ALogP 5.58, HBA 2, HBD 2, PSA 58.2, QED 0.46
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N2CCN(c3ccccc3F)CC2)cc1
InChIKey: WBAAXHOJXHVPOC-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 477.57, ALogP 4.2, HBA 6, HBD 1, PSA 78.43, QED 0.46
Compound (SMILES): O=C1CC(N2CCN(c3ccccc3)CC2)C(=O)N1c1ccc(Cl)cc1
InChIKey: AGHMAGPUUYKTIX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 369.85, ALogP 2.79, HBA 4, HBD 0, PSA 43.86, QED 0.78
Compound (SMILES): CC12CC(c3ccccc3O1)N(C(=O)c1ccco1)C(=S)N2c1ccc(F)cc1
InChIKey: CMUQPQFUNNJOLD-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 408.45, ALogP 4.91, HBA 4, HBD 0, PSA 45.92, QED 0.56
Compound (SMILES): c1ccc(Nc2[nH]nnc2-c2ccccc2)cc1
InChIKey: ACLZPKMBZBHXJZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 236.28, ALogP 3.22, HBA 3, HBD 2, PSA 53.6, QED 0.73
Compound (SMILES): COc1ccc(Cn2c(/C=C/c3ccccc3)nc3ccccc32)cc1
InChIKey: RKUCORTZMBHNKW-DTQAZKPQSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Dose response cell-based screening assay for antagonists of neuropeptide Y receptor Y2 (NPY-Y2). (Class of assay: confirmatory) [Related pubchem assays: 793, 1257, 1256 ]
Measurement: IC50 = 5505 nM (pChEMBL 5.260000228881836)
Descriptors: MW 340.43, ALogP 5.26, HBA 3, HBD 0, PSA 27.05, QED 0.5
Compound (SMILES): Cc1ccc(C2N(c3nccs3)C(=O)C3CCCN32)cc1
InChIKey: KJCFWXMQZBNJJD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 299.4, ALogP 2.96, HBA 4, HBD 0, PSA 36.44, QED 0.86
Compound (SMILES): CCC[N+]1(CC#CCC(c2ccccc2)c2ccccc2)CCCCC1.[Br-]
InChIKey: GFMUTTMJRRACHY-UHFFFAOYSA-M
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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 346.54, ALogP 5.62, HBA 0, HBD 0, PSA 0, QED 0.47
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnnn2C)sc(C)c1-c1ccc(C)cc1
InChIKey: GROXOIPUBSRSOA-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 431.54, ALogP 3.46, HBA 9, HBD 1, PSA 99, QED 0.45
Compound (SMILES): O=C(c1ccc2c3c(cccc13)CC2)C1CCCN(CC2CC2)C1
InChIKey: JBPDRVHTSPXTOM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 319.45, ALogP 4.24, HBA 2, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): CCOC(=O)c1c(NC(=O)/C=C\C(=O)O)sc(C)c1-c1ccccc1
InChIKey: YZTLNHLIDQNAAU-KTKRTIGZSA-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 359.4, ALogP 3.48, HBA 5, HBD 2, PSA 92.7, QED 0.61
Compound (SMILES): c1ccc2c(-c3cn4ccccc4n3)c[nH]c2c1
InChIKey: QBAVNONQBNVPCU-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 233.27, ALogP 3.48, HBA 2, HBD 1, PSA 33.09, QED 0.54
Compound (SMILES): O=C(CN1C(=O)C2C3C=CC(C4CC34)C2C1=O)OCC(=O)c1ccccc1
InChIKey: UHLFESIZBNNHMZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 365.39, ALogP 1.47, HBA 5, HBD 0, PSA 80.75, QED 0.34
Compound (SMILES): O=C(N/C(=C/c1ccc(F)cc1)C(=O)N1CCOCC1)c1ccccc1
InChIKey: VCCPMGVNHVMUNJ-NBVRZTHBSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 354.38, ALogP 2.46, HBA 3, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): Cc1ccc2nc(O)c(CN(Cc3cccnc3)C(=O)c3ccncc3)cc2c1
InChIKey: QXHSGGZMVMXBSQ-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 384.44, ALogP 3.88, HBA 5, HBD 1, PSA 79.21, QED 0.56
Compound (SMILES): Cc1cc2oc(=O)cc(CN3CCOCC3)c2cc1C
InChIKey: XGFZPEXSTYGHHH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 273.33, ALogP 2.24, HBA 4, HBD 0, PSA 42.68, QED 0.79
Compound (SMILES): O=[N+]([O-])c1cccc(CN2CCN(c3ncccn3)CC2)c1
InChIKey: RZKJWHNLYVYZMI-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 299.33, ALogP 1.71, HBA 6, HBD 0, PSA 75.4, QED 0.63
Compound (SMILES): CC(=O)OCC1OC(Nc2cccc(C)c2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIKey: GMHYNAOFGRHEHB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 437.45, ALogP 1.49, HBA 10, HBD 1, PSA 126.46, QED 0.5
Compound (SMILES): N#CC(C(=O)NC1CCCCC1)c1nc2ccccc2nc1N1CCN(c2ccccc2F)CC1
InChIKey: DQEIFNHDVVRBHQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 472.57, ALogP 4.15, HBA 6, HBD 1, PSA 85.15, QED 0.6
Compound (SMILES): C=CCNC(S)=NNC(=O)C(CCCC)CC(C)(C)O
InChIKey: YVZKIPMDBVBONX-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 301.46, ALogP 2.05, HBA 3, HBD 4, PSA 73.72, QED 0.17
Compound (SMILES): CCOc1ccc2nc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)sc2c1
InChIKey: MTAFOYHDMDVLTP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 447.54, ALogP 2.97, HBA 7, HBD 1, PSA 97.83, QED 0.62
Compound (SMILES): COc1ccc(C(=O)C2CCCN(Cc3ccc4nonc4c3)C2)c(OC)c1
InChIKey: GGJZUQYTVMQGQC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 381.43, ALogP 3.33, HBA 7, HBD 0, PSA 77.69, QED 0.61
Compound (SMILES): COc1ccc(C(=O)NNC(=O)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: FESRBVNBYFDJMU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 329.31, ALogP 1.61, HBA 5, HBD 2, PSA 110.57, QED 0.64
Compound (SMILES): COc1ccc(-c2c(NC(=O)c3ccco3)n(-c3ccccc3)nc(C)c2=O)cc1
InChIKey: ZKSIQEVOAMIBSW-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 401.42, ALogP 4.06, HBA 6, HBD 1, PSA 86.36, QED 0.54
Compound (SMILES): Cc1cccnc1NC(=O)Cn1nc(C)c([N+](=O)[O-])c1C
InChIKey: WLNCPPNQUCBZBQ-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 289.3, ALogP 1.75, HBA 6, HBD 1, PSA 102.95, QED 0.68
Compound (SMILES): CC(=O)c1ccc(-c2cccs2)s1
InChIKey: GKGAOTYPISAEEK-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 208.31, ALogP 3.68, HBA 3, HBD 0, PSA 17.07, QED 0.69
Compound (SMILES): CCS(=O)(=O)Nc1ccc(C(=O)CC2(O)C(=O)Nc3ccccc32)cc1
InChIKey: XWYLSWHLAGOSQI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 374.42, ALogP 1.86, HBA 5, HBD 3, PSA 112.57, QED 0.67
Compound (SMILES): COc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CNCc2ccccn2)cc(OC)c1
InChIKey: PZPWSNNGBSGPOB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 465.47, ALogP 2.99, HBA 8, HBD 3, PSA 144.72, QED 0.31
Compound (SMILES): O=C(c1cnccn1)N1CCc2ccccc21
InChIKey: GLKAOMGFFHUNAA-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this ELISA dose response confirmation assay.), 733 (Primary dose response assay preceding this ELISA dose response confirmation assay.)]
Measurement: IC50 < 23 nM (pChEMBL 7.638000011444092)
Descriptors: MW 225.25, ALogP 1.68, HBA 3, HBD 0, PSA 46.09, QED 0.74
Compound (SMILES): CN1C(=O)N(c2ccccc2)C(Nc2nncs2)C1(C)C
InChIKey: YOYACJRHNNFLOG-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 303.39, ALogP 2.63, HBA 5, HBD 1, PSA 61.36, QED 0.95
Compound (SMILES): COC(=O)c1ccc(COc2ccccc2/C=C(\C#N)C(=O)NC(C)C)cc1
InChIKey: YUCPMJLVCNLHAN-XDHOZWIPSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 378.43, ALogP 3.48, HBA 5, HBD 1, PSA 88.42, QED 0.45
Compound (SMILES): Cc1cccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCC3)c1
InChIKey: XPNATFHQWVQITL-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 340.4, ALogP 3.21, HBA 5, HBD 1, PSA 79.19, QED 0.87
Compound (SMILES): O=C(NC1CCCCC1)c1cc(-c2ccccn2)nc2ccccc12
InChIKey: GQRGCYKCDMQXEZ-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 331.42, ALogP 4.36, HBA 3, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): CCCCNCCOCCOc1ccc(Cl)cc1Br.O=C(O)C(=O)O
InChIKey: FLVNACHGJCDVTR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 350.68, ALogP 3.89, HBA 3, HBD 1, PSA 30.49, QED 0.65
Compound (SMILES): Cn1cccc1Cc1nnc(SCC(=O)N2CCCC2)n1CCc1ccccc1
InChIKey: GQMMCMCXLREEDB-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 409.56, ALogP 3.16, HBA 6, HBD 0, PSA 55.95, QED 0.54
Compound (SMILES): O=C(Cn1c2c(c(-c3ccccc3Cl)cc1=O)CCC2)NCC1CCCO1
InChIKey: MPPQEMLEOIQCNA-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 386.88, ALogP 2.95, HBA 4, HBD 1, PSA 60.33, QED 0.86
Compound (SMILES): COC(=O)c1ccc(CNS(=O)(=O)c2ccc3ccccc3c2)cc1
InChIKey: ORYOUNLJWSXSJK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 355.42, ALogP 3.1, HBA 4, HBD 1, PSA 72.47, QED 0.71
Compound (SMILES): O=C(CSc1nc2ccccc2s1)NNC(=S)Nc1ccccc1
InChIKey: DFAFLKGFRRZSKK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 374.52, ALogP 3.41, HBA 5, HBD 3, PSA 66.05, QED 0.37
Compound (SMILES): O=C(NNc1nc2c(F)cccc2s1)c1ccccc1
InChIKey: FEDATZFQOYUNTB-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 287.32, ALogP 3.19, HBA 4, HBD 2, PSA 54.02, QED 0.73
Compound (SMILES): C=CCc1cccc2cc(C(=O)NC3=C(C#N)CCC3)c(=O)oc12
InChIKey: LCGCHLZGCALEQF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 320.35, ALogP 3.21, HBA 4, HBD 1, PSA 83.1, QED 0.69
Compound (SMILES): CCC(=O)NC(=S)Nc1ccc2oc(-c3ccc(OC)cc3)nc2c1
InChIKey: DARWWQXUJNRLIP-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 355.42, ALogP 3.73, HBA 5, HBD 2, PSA 76.39, QED 0.69
Compound (SMILES): CCCN(CCC)C(=O)C(CCC(=O)[O-])NC(=O)c1ccccc1.[Na+]
InChIKey: UFMWGCINVOIJSO-UHFFFAOYSA-M
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 334.42, ALogP 2.3, HBA 3, HBD 2, PSA 86.71, QED 0.69
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)c2cc(-c3cccnc3)nc3ccc(Cl)cc23)c1
InChIKey: JGALFUVOWSGBIV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 416.87, ALogP 5.16, HBA 4, HBD 2, PSA 83.98, QED 0.48
Compound (SMILES): Cc1cccc(N2CCN(C3=NC(=O)C(Cc4ccccc4)S3)CC2)c1
InChIKey: NHJVGEWVBXYWQH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 365.5, ALogP 3.36, HBA 4, HBD 0, PSA 35.91, QED 0.84
Compound (SMILES): O=C(CSc1nnc2c(Cl)cc(Cl)cn12)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: PEANHJHNIYISMY-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 486.41, ALogP 2.66, HBA 7, HBD 0, PSA 87.88, QED 0.52
Compound (SMILES): CC(C(=O)Nc1ccc2c(c1)OCO2)N(c1ccc(Cl)cc1)S(C)(=O)=O
InChIKey: HXKKQXMGTFFIOF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 396.85, ALogP 2.86, HBA 5, HBD 1, PSA 84.94, QED 0.84
Compound (SMILES): CC(=O)c1c(OC(=O)c2ccco2)c2ccccc2n1C
InChIKey: AIPGCMWCXBZZQF-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: PUBCHEM_BIOASSAY: Complement C1s ELISA. (Class of assay: confirmatory) [Related pubchem assays: 538, 787 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 283.28, ALogP 3.19, HBA 5, HBD 0, PSA 61.44, QED 0.55
Compound (SMILES): C=CCNc1nc(-c2ccccn2)nnc1-c1ccccc1
InChIKey: CWJBBRRMMIMUDM-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Counter Screen for Luciferase-based Assay Positives. (Class of assay: confirmatory) [Related pubchem assays: 620, 618, 411 ]
Measurement: EC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 289.34, ALogP 3.2, HBA 5, HBD 1, PSA 63.59, QED 0.73
Compound (SMILES): Cc1ccc(C[S+]([O-])Cc2ccc(C(=O)NC3CCCC(C)C3C)o2)cc1
InChIKey: XLVUKCDHZGQRQW-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 387.55, ALogP 4.59, HBA 3, HBD 1, PSA 65.3, QED 0.74
Compound (SMILES): CCC(c1nnc(SCC(=O)NC23CC4CC(CC(C4)C2)C3)o1)N(C)C
InChIKey: KTKMCLNMJFHNPP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 378.54, ALogP 3.26, HBA 6, HBD 1, PSA 71.26, QED 0.73
Compound (SMILES): COc1ccc(-n2ncc3c(NCc4cccnc4)ncnc32)cc1
InChIKey: KLVQBMKIYJLJAR-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 332.37, ALogP 2.83, HBA 7, HBD 1, PSA 77.75, QED 0.61
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(-c2cn3ccc(C)cc3n2)cc1
InChIKey: BSTAOECBBDMERY-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 343.45, ALogP 3.34, HBA 4, HBD 0, PSA 54.68, QED 0.71
Compound (SMILES): CCCNC(=O)COC(=O)/C=C/c1ccc(C)o1
InChIKey: NVEYPGKKFMUSHR-VOTSOKGWSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 251.28, ALogP 1.67, HBA 4, HBD 1, PSA 68.54, QED 0.62
Compound (SMILES): Cc1cc(C)nc(N2CCN(C(=O)CCC(=O)Nc3nnc(C(C)C)s3)CC2)n1
InChIKey: IBHUAYPTJLLPFQ-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 417.54, ALogP 2.14, HBA 8, HBD 1, PSA 104.21, QED 0.77
Compound (SMILES): COc1cc(OC)cc(-c2cc3nc(C4CCN(C(=O)OC(C)(C)C)CC4)cc(O)n3n2)c1
InChIKey: UCJCFSFZPJQVRY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 454.53, ALogP 4.23, HBA 8, HBD 1, PSA 98.42, QED 0.63
Compound (SMILES): N#CCCN(C(=O)CN1C(=O)NC2(CCCC2)C1=O)c1ccccc1F
InChIKey: OTETUZJUYSPQDR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 358.37, ALogP 1.94, HBA 4, HBD 1, PSA 93.51, QED 0.81
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)CN2CCN(CC(=O)NC(C)C)CC2)c1.Cl
InChIKey: QLMQUEMHKMXGHC-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 406.53, ALogP 1.56, HBA 6, HBD 2, PSA 83.14, QED 0.61
Compound (SMILES): CN(c1cccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)c1)S(C)(=O)=O
InChIKey: ZSISHHZBYGXLPD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 508.02, ALogP 3.57, HBA 5, HBD 1, PSA 103.86, QED 0.5
Compound (SMILES): CCOc1ccc(CNCCCSc2ncccn2)cc1
InChIKey: WDTSFRGZOSIFQC-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 303.43, ALogP 3.15, HBA 5, HBD 1, PSA 47.04, QED 0.44
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NCC3CCCO3)cc2)cc1
InChIKey: OGVLVIMYKUCEGD-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 347.44, ALogP 2.82, HBA 4, HBD 1, PSA 64.63, QED 0.87
Compound (SMILES): Cc1ccc(-n2cc(CNCCN3CCOC3=O)c(-c3ccc(F)cc3)n2)cc1
InChIKey: JURVOJOEFKHOEC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 394.45, ALogP 3.53, HBA 5, HBD 1, PSA 59.39, QED 0.62
Compound (SMILES): O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCc1ccccn1
InChIKey: DLYQODMPYLGKCZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 457.48, ALogP 2.5, HBA 6, HBD 1, PSA 97.83, QED 0.59
Compound (SMILES): Cc1ccccc1OCC(=O)NC(=S)Nc1ccc(Br)c(C)n1
InChIKey: VAAIPMVETHHDLC-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 394.29, ALogP 3.35, HBA 4, HBD 2, PSA 63.25, QED 0.78
Compound (SMILES): CCN(CC)CCC(c1ccc(N(C)C)cc1)c1c(OC)cc(OC)c2c(-c3ccccc3)cc(=O)oc12
InChIKey: UPXQBLPCYIPMQK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 514.67, ALogP 6.41, HBA 6, HBD 0, PSA 55.15, QED 0.22
Compound (SMILES): CCN(CC)Cc1c(O)ccc2c(=O)c(Oc3ccccc3OC)c(C)oc12
InChIKey: CEXUXZXFAAECPA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 383.44, ALogP 4.45, HBA 6, HBD 1, PSA 72.14, QED 0.65
Compound (SMILES): CCn1nc(C)c(CN2CCCC(CO)(Cc3ccccc3)C2)c1C
InChIKey: UIUBEPBSKHKSJZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 341.5, ALogP 3.34, HBA 4, HBD 1, PSA 41.29, QED 0.88
Compound (SMILES): CCn1c(CC(=O)Nc2cccc(OC)c2)nnc1SCC(=O)Nc1nccs1
InChIKey: CPNPJAHFFILTBN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 432.53, ALogP 2.68, HBA 9, HBD 2, PSA 111.03, QED 0.5
Compound (SMILES): CS(=O)(=O)N1CC(C(=O)NC2CCCC2)Oc2ccc(Cl)cc21
InChIKey: YVJZBICPTAKKMA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 358.85, ALogP 1.93, HBA 4, HBD 1, PSA 75.71, QED 0.9
Compound (SMILES): COc1ccc(CNc2nc3nc(-c4ccccc4)cc(O)n3n2)cc1OC
InChIKey: OLTHFAKPLBKOGZ-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 377.4, ALogP 3.13, HBA 8, HBD 2, PSA 93.8, QED 0.53
Compound (SMILES): CC(C)CC(C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O)N1C(=O)C2CC=CCC2C1=O
InChIKey: ARCRNBRYHYTXDN-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 12879.98 nM (pChEMBL 4.889999866485596)
Descriptors: MW 460.49, ALogP -0.24, HBA 10, HBD 1, PSA 150.77, QED 0.25
Compound (SMILES): CC1=C(C(=O)Nc2ccc(C)cc2C)C(c2cccc(Cl)c2)n2nc(C(=O)OC(C)C)nc2N1
InChIKey: XFZNYAKDOQPNTN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 479.97, ALogP 5.04, HBA 7, HBD 2, PSA 98.14, QED 0.5
Compound (SMILES): O=C(O)c1c(C(=O)O)c(-c2ccc(Cl)c(Cl)c2)n2c1CSC2
InChIKey: PBEJINTUYFKSBG-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 358.2, ALogP 4.06, HBA 4, HBD 2, PSA 79.53, QED 0.86
Compound (SMILES): Nc1c(O)nc(O)nc1C(=O)OCC(=O)NCc1ccccc1
InChIKey: HHOYBXOKKGMZTI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 318.29, ALogP -0.06, HBA 8, HBD 4, PSA 147.66, QED 0.56
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=Nc1c(O)[nH]c2ccccc12
InChIKey: ZXANFFNPFNDQRN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 417.45, ALogP 4.23, HBA 7, HBD 2, PSA 141.26, QED 0.34
Compound (SMILES): Cn1c(O)nc2ccc([N+](=O)[O-])nc21
InChIKey: SXCLYSKUFJOARX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 194.15, ALogP 0.58, HBA 6, HBD 1, PSA 94.08, QED 0.53
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2cccc(NC(=O)c3ccco3)c2)c1
InChIKey: QJSAAELTQCIJGW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 348.36, ALogP 3.99, HBA 4, HBD 2, PSA 88.41, QED 0.68
Compound (SMILES): O=C(c1ccncc1)N1N=C(c2ccc(Br)cc2)CC1c1ccccc1O
InChIKey: MSZXBQPIAUHVDL-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 422.28, ALogP 4.54, HBA 4, HBD 1, PSA 65.79, QED 0.67
Compound (SMILES): CCCCOc1ccc(C(=O)Oc2ccc(C)nc2)cc1
InChIKey: RHSNSVUOCYPDJE-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 285.34, ALogP 3.79, HBA 4, HBD 0, PSA 48.42, QED 0.6