lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1ccc(CN2CCOCC2)cc1
InChIKey: PJSTUIZLMYTBTM-DHZHZOJOSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 322.41, ALogP 3.17, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): O=C(c1ccncc1)N1CCC2(CC1)CN(c1ccccn1)C2
InChIKey: VZJSCWUWQOXVKL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 308.38, ALogP 2.22, HBA 4, HBD 0, PSA 49.33, QED 0.85
Compound (SMILES): CS(=O)(=O)N(CC(O)Cn1c2ccccc2c2ccccc21)c1ccccc1
InChIKey: MUGTWDVBZFJDTG-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 394.5, ALogP 3.62, HBA 4, HBD 1, PSA 62.54, QED 0.54
Compound (SMILES): Cc1ccc(N2CCN(S(=O)(=O)N3CCCCC3)CC2)c(C)c1
InChIKey: WPBRWZIGDANJAJ-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development efforts to identify agonists of the Transient Receptor Potential Channels 3 and 2 (TRPML3 and TRPML2). (Class of assay: screening) [Related pubchem assays (depositor defined):AID1448, AID1525, AID1526, AID1562, AID1682, AID1809] Panel member name: TRPML3 Dose Response
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 337.49, ALogP 2.16, HBA 3, HBD 0, PSA 43.86, QED 0.85
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2NC(=O)Cc2ccccc2)cc1
InChIKey: MPZXABXCPHOVJY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 344.41, ALogP 4.43, HBA 2, HBD 2, PSA 58.2, QED 0.72
Compound (SMILES): COc1cc(-c2nnn(CC(=O)NC3CCS(=O)(=O)C3)n2)ccc1OCc1ccccc1
InChIKey: GJBZNZIOSUQIER-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 457.51, ALogP 1.23, HBA 9, HBD 1, PSA 125.3, QED 0.54
Compound (SMILES): O=C(Nc1ccc(Nc2ccccc2)cc1)c1ccccc1F
InChIKey: JUSJIPDNBLLRIU-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 306.34, ALogP 4.82, HBA 2, HBD 2, PSA 41.13, QED 0.73
Compound (SMILES): O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC[C@@]2(CCN(c3ccncc3)C2)C1
InChIKey: CGJCRBMQFRCOFW-FQEVSTJZSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 457.42, ALogP 5.25, HBA 3, HBD 0, PSA 36.44, QED 0.58
Compound (SMILES): COCCNC(=O)c1nc(O)c2nnn(Cc3cc(C)ccc3C)c2n1
InChIKey: OSCZKVGCILXXRJ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 356.39, ALogP 0.97, HBA 8, HBD 2, PSA 115.05, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: HACQCGHVZICZSC-UHFFFAOYSA-N
Target: PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96878
Assay: Inhibition of Mycobacterium tuberculosis recombinant beta-carbonic anhydrase Rv3273 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 325.78, ALogP 2.63, HBA 3, HBD 3, PSA 101.29, QED 0.81
Compound (SMILES): Cn1c(=O)c2cc(S(=O)(=O)NC(C(=O)Nc3cccnc3)c3ccccc3)ccc2n(C)c1=O
InChIKey: LARHKTWLFSWTEW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 479.52, ALogP 1.29, HBA 8, HBD 2, PSA 132.16, QED 0.43
Compound (SMILES): O=C(COC(=O)/C=C/c1ccccc1[N+](=O)[O-])Nc1ccc(OCc2ccccc2)cc1
InChIKey: WWFPXMHPCIRIST-XNTDXEJSSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 432.43, ALogP 4.37, HBA 6, HBD 1, PSA 107.77, QED 0.23
Compound (SMILES): CCOC(=O)COc1cc2c3c(c(=O)oc2cc1C)CCCC3
InChIKey: XKLZQYJZLXDQHE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 316.35, ALogP 2.92, HBA 5, HBD 0, PSA 65.74, QED 0.64
Compound (SMILES): CN(C)/C=C/C(=O)c1cnc(-c2ccccc2)s1
InChIKey: DCELCFQVBBHIMU-CMDGGOBGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 258.35, ALogP 3.07, HBA 4, HBD 0, PSA 33.2, QED 0.62
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1csc(-c2ccccc2)n1
InChIKey: UDSYJVBVXRWNKE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 314.8, ALogP 4.72, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): C=CCC1(NCc2ccco2)CCN(CC)CC1.O=C(O)C(=O)O
InChIKey: ADKFGAMTEORXCB-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 248.37, ALogP 2.8, HBA 3, HBD 1, PSA 28.41, QED 0.78
Compound (SMILES): CCN1CCN(c2nc(-c3ccccn3)nc3ccccc23)CC1
InChIKey: DUIITUKMHKGDFO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 319.41, ALogP 2.83, HBA 5, HBD 0, PSA 45.15, QED 0.74
Compound (SMILES): COc1cccc(C(=O)N(Cc2nc(-c3ccc(C)cc3)no2)C(C)C)c1
InChIKey: BCJSXRZNKYRRLS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 365.43, ALogP 4.1, HBA 5, HBD 0, PSA 68.46, QED 0.66
Compound (SMILES): CN1c2ccccc2C(C)(C)C12CCCC(=O)N2
InChIKey: FNUNAZPEIZDMSI-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 244.34, ALogP 2.41, HBA 2, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): CCCCC(=O)/C=C/n1c(=S)oc2ccccc21
InChIKey: BDJPDMXDZGTHEE-MDZDMXLPSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 261.35, ALogP 4.19, HBA 4, HBD 0, PSA 35.14, QED 0.6
Compound (SMILES): COc1ccc(C2=CC(=O)OC3(CCCCC3)O2)cc1
InChIKey: ATEZXOSCMVUDMR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 274.32, ALogP 3.27, HBA 4, HBD 0, PSA 44.76, QED 0.78
Compound (SMILES): Cc1cc(Cl)ccc1NC(=O)CSc1nnc(-c2ccncc2)n1Cc1ccco1
InChIKey: MQBRCFCEEAMJPX-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 439.93, ALogP 4.67, HBA 7, HBD 1, PSA 85.84, QED 0.42
Compound (SMILES): N#C/C(=C(/O)c1cc2ccccc2o1)c1nc2ccccc2s1
InChIKey: UVCHOKLMOOMEBM-ATVHPVEESA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 318.36, ALogP 4.99, HBA 5, HBD 1, PSA 70.05, QED 0.42
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1-c1nc2cc(Cl)ccc2c(=O)o1
InChIKey: UKEXLPNVKFLIML-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 407.64, ALogP 5.78, HBA 5, HBD 0, PSA 69.13, QED 0.42
Compound (SMILES): N#Cc1c(N(CCO)CCO)nc(N)c2c(N)nc3c(c12)CC(=O)N3CC1CCCO1
InChIKey: VJGHTHNBTCVFIE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 427.47, ALogP -0.48, HBA 10, HBD 4, PSA 174.85, QED 0.45
Compound (SMILES): CCC(=O)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: HAUHKAPFHBCCRK-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 277.33, ALogP 3.65, HBA 3, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): CC(C)CNC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1cccs1)CC2
InChIKey: ZPXDLVQNDXZTEY-FOWTUZBSSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 420.53, ALogP 4.71, HBA 5, HBD 1, PSA 68.29, QED 0.59
Compound (SMILES): COc1cccc(C(Nc2ccccn2)c2oc(CO)cc(=O)c2O)c1
InChIKey: MAHWFBIBHDZFCZ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 354.36, ALogP 2.44, HBA 7, HBD 3, PSA 104.82, QED 0.62
Compound (SMILES): CC(C)(C)c1ccc(CN2N=C(/C=C/c3ccccc3)CCC2=O)cc1
InChIKey: CDDQOPVWPGXQSH-SDNWHVSQSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 346.47, ALogP 5.18, HBA 2, HBD 0, PSA 32.67, QED 0.75
Compound (SMILES): COC(=O)c1ccc2c(=O)n(Cc3ccc(C(=O)NCCCN4CCC(C)CC4)cc3)c(=S)[nH]c2c1
InChIKey: FLNZARIXUZFDBO-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 508.64, ALogP 3.75, HBA 7, HBD 2, PSA 96.43, QED 0.27
Compound (SMILES): N=C(Cc1cccc2ccccc12)NOC(=O)c1cccs1
InChIKey: HUYVLVWVLPXXIS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 310.38, ALogP 3.78, HBA 4, HBD 2, PSA 62.18, QED 0.44
Compound (SMILES): Cc1cc(-c2nnc(S)n2Cc2ccccc2)cs1
InChIKey: DIALLAJNMSGYRS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 287.41, ALogP 3.65, HBA 5, HBD 1, PSA 30.71, QED 0.75
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)NC1CC2CCCC(C1)N2Cc1ccccc1
InChIKey: WGBAOHIEBXQJGQ-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2805, AID2817]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 451.92, ALogP 6.07, HBA 2, HBD 2, PSA 44.37, QED 0.59
Compound (SMILES): O=C(Nc1nnc(C2CC2)s1)c1cc2c(s1)CCCCCC2
InChIKey: ZHCLXULMBGPQMT-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 333.48, ALogP 4.39, HBA 5, HBD 1, PSA 54.88, QED 0.91
Compound (SMILES): COc1ccc(CCN2C(=O)CC(Nc3ccc(N4CCOCC4)cc3)C2=O)cc1OC
InChIKey: OXIPAVWUWNYWAA-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 439.51, ALogP 2.32, HBA 7, HBD 1, PSA 80.34, QED 0.63
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)nc2c(C)cccn12
InChIKey: UITKHAJJPIWQTC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 280.33, ALogP 3.49, HBA 4, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): CCNC(S)=Nc1nc2c(cc1C(=O)OCC)CCCC2
InChIKey: SOQFGPROKRZZFJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 307.42, ALogP 2.66, HBA 4, HBD 2, PSA 63.58, QED 0.39
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCCSCc1ccccc1Cl
InChIKey: GQFCTUXKNHLTAM-CMDGGOBGSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 376.87, ALogP 4.31, HBA 4, HBD 1, PSA 72.24, QED 0.32
Compound (SMILES): Cc1nn(-c2cccc([N+](=O)[O-])c2)c(N)c1-c1ccccc1
InChIKey: WLSCINFGJHRCIU-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 294.31, ALogP 3.34, HBA 5, HBD 1, PSA 86.98, QED 0.59
Compound (SMILES): CCn1c(C)cc2c(c1=O)C(c1ccccc1Br)C(C#N)=C(N)O2
InChIKey: QQSQKVJDFONINS-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 386.25, ALogP 3.16, HBA 5, HBD 1, PSA 81.04, QED 0.86
Compound (SMILES): CCC(Sc1nnnn1-c1ccccc1)C(=O)Nc1nc2ccccc2s1
InChIKey: FQNRZONTWCHMID-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 396.5, ALogP 3.78, HBA 8, HBD 1, PSA 85.59, QED 0.5
Compound (SMILES): Cc1cc(C)n(-c2cc(N3CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)ccc2[N+](=O)[O-])n1
InChIKey: RDRFKINNPACGJA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 461.57, ALogP 4.66, HBA 6, HBD 0, PSA 84.51, QED 0.42
Compound (SMILES): CN1CCN(CC(=O)n2c3c(c4ccccc42)CCCC3)CC1.Cl
InChIKey: UWSVJKSQNTZEFY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 311.43, ALogP 2.41, HBA 4, HBD 0, PSA 28.48, QED 0.85
Compound (SMILES): O=C(N1CCN(c2ccccn2)CC1)N1c2ccccc2Sc2ccccc21
InChIKey: XPKGPGSOCOZATR-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 388.5, ALogP 4.63, HBA 4, HBD 0, PSA 39.68, QED 0.61
Compound (SMILES): O=C(O)C1Sc2nc(O)sc2C2c3ccc(O)cc3OC(=O)C12
InChIKey: XLLALKBLIJIEGD-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 351.36, ALogP 1.78, HBA 8, HBD 3, PSA 116.95, QED 0.53
Compound (SMILES): C=CCNc1nc(Cl)nc(Nc2ccc(OC)cc2)n1
InChIKey: VOVHQEHSEXIWKN-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 291.74, ALogP 2.88, HBA 6, HBD 2, PSA 71.96, QED 0.8
Compound (SMILES): COc1cc2c(=O)n(CC3CCCO3)c(=O)n(CC(=O)Nc3ccc(F)cc3F)c2cc1OC
InChIKey: FMMQDFZCQMIUBQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 475.45, ALogP 2.28, HBA 8, HBD 1, PSA 100.79, QED 0.56
Compound (SMILES): Cc1ccc(Cn2c(C)c3cnn(CC(=O)NC4CCCC4)c(=O)c3c2C)cc1
InChIKey: FIKWRMOBIDBKLZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 392.5, ALogP 3.23, HBA 5, HBD 1, PSA 68.92, QED 0.72
Compound (SMILES): O=C(CN1C(=O)C2C3CC(C(Br)C3Br)C2C1=O)N1CCN(Cc2ccccc2)CC1
InChIKey: DSDQIJMWSKQXQQ-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1424, AID1448]
Measurement: EC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 539.27, ALogP 2.11, HBA 4, HBD 0, PSA 60.93, QED 0.43
Compound (SMILES): COCCNc1ncnc2ccc(-c3ccccc3C)cc12
InChIKey: GITQACYQYNMNCY-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 293.37, ALogP 3.66, HBA 4, HBD 1, PSA 47.04, QED 0.73
Compound (SMILES): COCCn1c(=O)c(C)nc2cnc(Oc3ccc(OC)cc3)nc21
InChIKey: BYMGIZXXBNIXRH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 342.36, ALogP 1.94, HBA 8, HBD 0, PSA 88.36, QED 0.68
Compound (SMILES): CN=C(S)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: LDCKVPAIAYTJBO-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 300.47, ALogP 4.48, HBA 1, HBD 2, PSA 24.39, QED 0.47
Compound (SMILES): CCOc1cccc(C(=O)Nc2nccs2)c1
InChIKey: FSVDGFBFHIAZHT-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 248.31, ALogP 2.79, HBA 4, HBD 1, PSA 51.22, QED 0.9
Compound (SMILES): CN(C)C(=O)c1ccc(-c2nc(Nc3ccncc3)c3ccccc3n2)cc1
InChIKey: KLZGRCRZGBAWII-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) 
Measurement: Potency = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 369.43, ALogP 4.14, HBA 5, HBD 1, PSA 71.01, QED 0.59
Compound (SMILES): COc1cc(C2C(C#N)=C(N)N(Nc3ccccc3)C3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1
InChIKey: LUMJEGBAWXZTJC-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 520.63, ALogP 6.04, HBA 7, HBD 2, PSA 100.61, QED 0.39
Compound (SMILES): Cc1ccc(-c2c(C)n3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2cccc(O)c2)cc1
InChIKey: OBVAVLBPNBZONW-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 415.45, ALogP 2.67, HBA 8, HBD 1, PSA 86.46, QED 0.48
Compound (SMILES): Cc1ccc(CNC(=O)CCC2CCCN(Cc3ccc4cccc(F)c4n3)C2)o1
InChIKey: IQADCCCJQHMHTP-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 409.51, ALogP 4.58, HBA 4, HBD 1, PSA 58.37, QED 0.62
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)cc1
InChIKey: OHYGMNNVBHAASU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 376.32, ALogP 3.24, HBA 5, HBD 1, PSA 117.82, QED 0.42
Compound (SMILES): O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1nnc(-c2ccccc2)o1
InChIKey: CSWCUXZYABCAOZ-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 425.51, ALogP 3.73, HBA 6, HBD 0, PSA 93.37, QED 0.54
Compound (SMILES): CC(=O)Nc1cccc(-c2nnc(SCC(=O)n3c4c(c5ccccc53)CCCC4)n2C)c1
InChIKey: OMWGRZZRTCGAIT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 459.58, ALogP 4.71, HBA 7, HBD 1, PSA 81.81, QED 0.44
Compound (SMILES): Cc1ccc(N)cc1O
InChIKey: DBFYESDCPWWCHN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 123.15, ALogP 1.28, HBA 2, HBD 2, PSA 46.25, QED 0.51
Compound (SMILES): COc1cc2nc(C3CCC3)nc(N3CCN(c4ccccc4OC)CC3)c2cc1OC
InChIKey: TYVVZRKDKNAKQL-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. PAX8: PAX8-dependent cytotoxicity Measured in Cell-Based System Using Plate Reader - 7054-06_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 434.54, ALogP 4.25, HBA 7, HBD 0, PSA 59.95, QED 0.57
Compound (SMILES): O=C(c1cnn2c1NC(c1ccco1)CC2C(F)(F)F)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: JCYQSZXQSXACGG-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 479.89, ALogP 4.75, HBA 6, HBD 1, PSA 66.54, QED 0.59
Compound (SMILES): N#CC(Nc1ccccc1)c1ccccc1OCc1ccccc1
InChIKey: OCHKGCOPTZOXOP-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 314.39, ALogP 4.94, HBA 3, HBD 1, PSA 45.05, QED 0.7
Compound (SMILES): CCn1cc(SCC(=O)N2CCc3ccccc32)c2ccccc21
InChIKey: UDYIGWQMCUVOCI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 336.46, ALogP 4.34, HBA 3, HBD 0, PSA 25.24, QED 0.66
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(F)c(F)c2F)c1
InChIKey: IVPFPQXQQLRYFS-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 281.23, ALogP 3.36, HBA 2, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): CCCSC1=C(C#N)C2(CCCCC2)C(C#N)C(=O)N1
InChIKey: ABNQOSOLNPDKTK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 289.4, ALogP 3.08, HBA 4, HBD 1, PSA 76.68, QED 0.87
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)Nc1nnc(C3CC3)s1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: KAJHWQKDCIGGMD-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Internal-Standard_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 480.98, ALogP 5.21, HBA 7, HBD 1, PSA 86.11, QED 0.41
Compound (SMILES): O=C(NCCc1cccc(Cl)c1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: RWOTZXJBDLYMGF-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 339.18, ALogP 3.87, HBA 3, HBD 1, PSA 72.24, QED 0.66
Compound (SMILES): NC(=O)c1c(-c2ccc(Cl)cc2Cl)csc1NC(=O)Cc1ccccc1
InChIKey: XMGIGDNDRCSVQI-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  1910 nM (pChEMBL 5.718999862670898)
Descriptors: MW 405.31, ALogP 5, HBA 3, HBD 2, PSA 72.19, QED 0.63
Compound (SMILES): Cc1ccc(Cn2c(SCC(=O)Nc3cc(C)on3)nc3ccccc3c2=O)cc1
InChIKey: XVSPNERRBHUGOX-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 5780 nM (pChEMBL 5.239999771118164)
Descriptors: MW 420.49, ALogP 3.78, HBA 7, HBD 1, PSA 90.02, QED 0.38
Compound (SMILES): C=CCn1c(SCc2cc(C(C)=O)ccc2OCC)nc2ccccc2c1=O
InChIKey: IQCUDURPNYATEH-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 394.5, ALogP 4.48, HBA 6, HBD 0, PSA 61.19, QED 0.24
Compound (SMILES): O=C1CCCN1CCC1CCN(C(=O)Nc2ccccc2)CC1
InChIKey: VKJPHYOEYXJDPA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 315.42, ALogP 2.94, HBA 2, HBD 1, PSA 52.65, QED 0.93
Compound (SMILES): COc1ccc(CN(C(S)=Nc2ccccc2)C2CC(=O)N(c3ccccc3)C2=O)cc1
InChIKey: URGSAFREYZKEMF-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 445.54, ALogP 4.45, HBA 4, HBD 1, PSA 62.21, QED 0.26
Compound (SMILES): CC(=O)OCC(=O)N1N=C(c2ccc3ccccc3c2)CC1c1ccccc1
InChIKey: GPBSMWIJEGEZJS-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 372.42, ALogP 4.08, HBA 4, HBD 0, PSA 58.97, QED 0.65
Compound (SMILES): CN(CC(=O)Nc1ccc(Cl)cc1)S(=O)(=O)c1cccc2cccnc12
InChIKey: ZJFUQCJVOTYIML-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 389.86, ALogP 3.15, HBA 4, HBD 1, PSA 79.37, QED 0.73
Compound (SMILES): Cc1ccc(Oc2nnc(-c3ccccc3)c3ccccc23)cc1
InChIKey: NMQQXMBZDOOJDH-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 312.37, ALogP 5.4, HBA 3, HBD 0, PSA 35.01, QED 0.51
Compound (SMILES): COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2-c2ccc(O)cc2)cc1
InChIKey: HBUWUGZQHJWVFA-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 377.4, ALogP 2.41, HBA 7, HBD 1, PSA 78.39, QED 0.59
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccc(Cl)cc3)c3ccccc23)cc1S(=O)(=O)NCC1CCCO1
InChIKey: YZILGOOVQPZDOL-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 509.03, ALogP 5.46, HBA 6, HBD 2, PSA 93.21, QED 0.34
Compound (SMILES): COc1ccccc1C1(O)CCN(CCCn2c3ccccc3c3ccccc32)CC1
InChIKey: XZZYCJOGZYEPPW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1-mediated [3H]GABA uptake expressed in BHK cells
Measurement: IC50 = 19054.61 nM (pChEMBL 4.71999979019165)
Descriptors: MW 414.55, ALogP 5.18, HBA 4, HBD 1, PSA 37.63, QED 0.47
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)COC(=O)c2nc3nccc(C)n3n2)cc1
InChIKey: SFSXJSGHHBGQMI-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  4500 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 367.37, ALogP 1.82, HBA 8, HBD 1, PSA 115.55, QED 0.52
Compound (SMILES): O=C(O)C1CSC(c2ccncc2)N1
InChIKey: IYYUJCKJSSPXQQ-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 210.26, ALogP 0.87, HBA 4, HBD 2, PSA 62.22, QED 0.76
Compound (SMILES): COCCCN=C(S)N1CCCN(c2nc3cc(C)c(C)cc3cc2C#N)CC1
InChIKey: MXFNMLAFABVBKZ-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 411.58, ALogP 3.56, HBA 5, HBD 1, PSA 64.75, QED 0.35
Compound (SMILES): COc1ccc(OC)c(C(=O)CSc2nnc(-c3ccc(OC)c(OC)c3)o2)c1
InChIKey: MPHLLOIWAKVXCI-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 416.46, ALogP 3.75, HBA 9, HBD 0, PSA 92.91, QED 0.38
Compound (SMILES): c1ccc(CCCNc2nnnc3ccccc23)cc1
InChIKey: HQWLLFQQPGKRBI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 264.33, ALogP 3.07, HBA 4, HBD 1, PSA 50.7, QED 0.72
Compound (SMILES): Cc1ccc(C(C(=O)NCc2ccco2)N(C(=O)CNC(=O)c2cccs2)c2c(C)cccc2C)cc1
InChIKey: GMAHLCQJXIMZCK-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 515.64, ALogP 5.09, HBA 5, HBD 2, PSA 91.65, QED 0.32
Compound (SMILES): COCCCN(C(=O)c1ccco1)c1nc(-c2cc(OC)ccc2OC)cs1
InChIKey: PRBDFWUIQWEQOO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 402.47, ALogP 4.1, HBA 7, HBD 0, PSA 74.03, QED 0.5
Compound (SMILES): COc1ccc(-c2[nH]c(-c3ccc4c(c3)OCO4)nc2-c2ccccc2)cc1
InChIKey: FJTJKUJYTOHHRS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 370.41, ALogP 5.15, HBA 4, HBD 1, PSA 56.37, QED 0.54
Compound (SMILES): CCCCC(=O)Nc1nc(C)c(-c2csc(Nc3cc(Cl)ccc3OC)n2)s1
InChIKey: QQDMHLYMJUVQNF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 436.99, ALogP 6.11, HBA 7, HBD 2, PSA 76.14, QED 0.45
Compound (SMILES): COc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1NC(=O)COc1ccccc1
InChIKey: QFFPVUJCUUGRMB-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 415.45, ALogP 3.63, HBA 6, HBD 1, PSA 82.45, QED 0.52
Compound (SMILES): C=CCn1c(S)nnc1-c1c[nH]c2ccccc12
InChIKey: QYIMBZCZTCHWIH-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 256.33, ALogP 2.9, HBA 4, HBD 2, PSA 46.5, QED 0.56
Compound (SMILES): CCNC(=O)/C(C#N)=C/c1c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2c(C)cccn2c1=O
InChIKey: VHRZIJBGPKJSGQ-XSFVSMFZSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 500.56, ALogP 2.1, HBA 9, HBD 1, PSA 112.2, QED 0.4
Compound (SMILES): C=CCn1c(SCC(=O)NCCCC)nc2scc(-c3ccco3)c2c1=O
InChIKey: KAZQCXLQRVTLEL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 403.53, ALogP 3.91, HBA 7, HBD 1, PSA 77.13, QED 0.25
Compound (SMILES): OC[C@@H]1O[C@@H](n2cnc3c(Nc4ccccc4)ncnc32)[C@@H](O)[C@H]1O
InChIKey: QVUUUSJUORLECR-RKOGSIPDSA-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 343.34, ALogP 0.18, HBA 9, HBD 4, PSA 125.55, QED 0.53
Compound (SMILES): O=C(Oc1ccc2c(=O)c(Cl)coc2c1)c1cccnc1
InChIKey: GRHXXKCHHCUXPV-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 301.69, ALogP 3.06, HBA 5, HBD 0, PSA 69.4, QED 0.54