lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3nc(-c4cccc(Cl)c4)oc3c2)cc1
InChIKey: YLTDCJCFVQJODQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 398.87, ALogP 5.26, HBA 4, HBD 1, PSA 72.2, QED 0.51
Compound (SMILES): FC(F)(F)c1nnc(-c2ccccc2)nc1Oc1ccc(Cl)cc1Cl
InChIKey: ROPXCDWVTMOVMW-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 386.16, ALogP 5.66, HBA 4, HBD 0, PSA 47.9, QED 0.58
Compound (SMILES): CC(=O)OC[C@@H]1O[C@@H](O/N=C2/C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N(Cc5ccccc5)C(=O)[C@H]4CC[C@@H]23)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: ITPCTBRASGIYNS-PAVIQSOUSA-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 688.68, ALogP 0.4, HBA 15, HBD 2, PSA 213.86, QED 0.16
Compound (SMILES): CCCn1c(SCc2nc(-c3cccs3)no2)nnc1-c1ccncc1
InChIKey: QKUJRBBFTMDQIP-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 384.49, ALogP 4.15, HBA 9, HBD 0, PSA 82.52, QED 0.44
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccncc3)C2=O)cc1OC
InChIKey: GCUFVKJZTPFXSN-GDNBJRDFSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 401.47, ALogP 2.65, HBA 7, HBD 1, PSA 80.76, QED 0.61
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12
InChIKey: FIAAVMJLAGNUKW-VQVVXJKKSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 594.52, ALogP -2.39, HBA 15, HBD 11, PSA 271.2, QED 0.15
Compound (SMILES): CC(=O)N1CCCc2cc(S(=O)(=O)Nc3ccc4c(c3)OCO4)ccc21
InChIKey: MHARXAOFYBLXAH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 374.42, ALogP 2.52, HBA 5, HBD 1, PSA 84.94, QED 0.89
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)Sc1nnnn1C
InChIKey: NHAQWHLBDWTFLP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 417.52, ALogP 3.23, HBA 9, HBD 1, PSA 99, QED 0.47
Compound (SMILES): Cc1nnc2ccc(-c3ccc(NC(=O)c4ccco4)cc3)nn12
InChIKey: VXJJIYJOAZZSGL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 319.32, ALogP 2.95, HBA 6, HBD 1, PSA 85.32, QED 0.63
Compound (SMILES): Cc1ccc(-n2c(=O)c3c(c4cc(C)ccc4n3C)n(CC(=O)c3ccc(Cl)cc3)c2=O)cc1
InChIKey: GSZWCJYOHCBFNY-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 471.94, ALogP 4.8, HBA 6, HBD 0, PSA 66, QED 0.35
Compound (SMILES): Cc1sc2c3ccsc3ccc2[n+]1C.[I-]
InChIKey: BQNDPNZMGNRHOU-UHFFFAOYSA-M
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 220.34, ALogP 3.25, HBA 2, HBD 0, PSA 3.88, QED 0.51
Compound (SMILES): CC(=O)Nc1ccccc1OCc1cc(=O)n2c(C)csc2n1
InChIKey: RVRJEOIOZYBVCG-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 329.38, ALogP 2.6, HBA 6, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): COc1ccc(OC)c(C(c2nnnn2Cc2ccccc2)N2CCN(C)CC2)c1.Cl
InChIKey: BZWQAOARDRDIOF-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 408.51, ALogP 2.08, HBA 8, HBD 0, PSA 68.54, QED 0.59
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(=O)Nc3nnc(C4CC4)s3)ccc12
InChIKey: VVRMQOFLUBPWMQ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 357.39, ALogP 2.85, HBA 7, HBD 1, PSA 94.32, QED 0.71
Compound (SMILES): Cc1cc2occ(CC(=O)NC3CCCc4ccccc43)c2cc1C
InChIKey: KXWAKLJSDXMEOB-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 333.43, ALogP 4.79, HBA 2, HBD 1, PSA 42.24, QED 0.75
Compound (SMILES): COc1cc(=O)n(C)c2c(O)cccc12
InChIKey: RVWQXFWAUMMLKE-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 = 3154.8 nM (pChEMBL 5.5)
Descriptors: MW 205.21, ALogP 1.25, HBA 4, HBD 1, PSA 51.46, QED 0.76
Compound (SMILES): CC1CCCCN1CC(=O)Nc1sc2c(c1C#N)CCC2
InChIKey: IAMMBXXZEGDFAN-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 303.43, ALogP 2.92, HBA 4, HBD 1, PSA 56.13, QED 0.93
Compound (SMILES): Cc1cc(-c2cc(C(=O)NCc3ccccc3)on2)nc(S(C)(=O)=O)n1
InChIKey: WCBQZIHJDBAMAR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 372.41, ALogP 1.77, HBA 7, HBD 1, PSA 115.05, QED 0.68
Compound (SMILES): CNc1nc(N2CCc3ccccc32)ncc1F
InChIKey: PJTOEBAVIIWJKY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 244.27, ALogP 2.35, HBA 4, HBD 1, PSA 41.05, QED 0.88
Compound (SMILES): CC(=O)Nc1ccc(C(=O)NC2CCCC2)cc1
InChIKey: VYXRKQPPHPVQQU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 246.31, ALogP 2.32, HBA 2, HBD 2, PSA 58.2, QED 0.86
Compound (SMILES): COc1ccc(-n2nnnc2-c2cnc(N3CCCC3)nc2C(F)(F)F)cc1
InChIKey: JMZVHIIRYUHRLQ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 391.36, ALogP 2.75, HBA 8, HBD 0, PSA 81.85, QED 0.68
Compound (SMILES): COc1ccc(C)cc1NC(=O)C(OC(=O)CNC(=O)c1ccccc1)c1ccccc1
InChIKey: HHCCOBJVUNCXMU-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 = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 432.48, ALogP 3.66, HBA 5, HBD 2, PSA 93.73, QED 0.53
Compound (SMILES): O=C1CC(C(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)C2(CCCCC2)O1
InChIKey: XICXIGLYEGNAPR-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 386.45, ALogP 2.36, HBA 5, HBD 1, PSA 84.94, QED 0.81
Compound (SMILES): Cn1c(C(=O)N(Cc2ccccc2)Cc2cccs2)cc2sccc21
InChIKey: DOXQZJLWXCAISC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 366.51, ALogP 5.14, HBA 4, HBD 0, PSA 25.24, QED 0.48
Compound (SMILES): Cc1nc(NS(=O)(=O)c2ccccc2)sc1NC(=O)Nc1ccc(Cl)cc1
InChIKey: BXYZDVGKFYGYFO-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 422.92, ALogP 4.55, HBA 5, HBD 3, PSA 100.19, QED 0.56
Compound (SMILES): Cc1cccc(C(=O)NC(=S)NNC(=O)c2cccs2)c1
InChIKey: GYECTUVSCMDLLN-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 319.41, ALogP 2.01, HBA 4, HBD 3, PSA 70.23, QED 0.58
Compound (SMILES): Cc1ccc(N2CC(=O)N(CC(=O)O)C2=O)cc1
InChIKey: AVDYKBZFGFSBPF-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 248.24, ALogP 0.85, HBA 3, HBD 1, PSA 77.92, QED 0.8
Compound (SMILES): CN1[C@@H]2CC[C@H]1CC(OC(c1ccccc1)c1ccccc1)C2.CS(=O)(=O)O
InChIKey: CPFJLLXFNPCTDW-IIPFOPBBSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 307.44, ALogP 4.42, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): CCCCNC(=O)CCC(=O)Nc1ccc2nc(N3CCOCC3)cc(C)c2c1
InChIKey: BRYWIJUNDHGCQL-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 398.51, ALogP 3.01, HBA 5, HBD 2, PSA 83.56, QED 0.67
Compound (SMILES): C[C@@H](C(=O)NCc1ccccc1)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: WQTGKLHQESDVBY-UXJUWBFNSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 456.59, ALogP 5.63, HBA 3, HBD 2, PSA 67.43, QED 0.44
Compound (SMILES): C=CCNC(=O)CSc1nc2cc(C(=O)OCC)ccc2n1CC
InChIKey: HUYALMVKNLTTKF-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 347.44, ALogP 2.63, HBA 6, HBD 1, PSA 73.22, QED 0.45
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc3ccccc3n2CC(=O)N2CCC(C)CC2)cc1C
InChIKey: OUWWNKAZOOGGLM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 450.61, ALogP 4.64, HBA 5, HBD 1, PSA 67.23, QED 0.56
Compound (SMILES): CC(C)C[C@@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)NC(=O)[C@@H]1CCCC[C@H]1NC(=O)C[C@@H](NC(=O)C[C@H](CO)NC(=O)[C@@H]1CNCC[C@H]1N)C(C)C
InChIKey: FFJLQTVVQHUJDG-JQKVMIQISA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 753.94, ALogP -0.26, HBA 10, HBD 10, PSA 278.38, QED 0.07
Compound (SMILES): COc1ccccc1CC(=O)Nc1cc(OC)c(NC(=O)c2ccccc2)cc1OC
InChIKey: HIENVAOJSBEIML-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 420.47, ALogP 4.15, HBA 5, HBD 2, PSA 85.89, QED 0.57
Compound (SMILES): COc1cc(C)c(S(=O)(=O)NOCc2ccccc2)c(C)c1C
InChIKey: CVFIVZFMVIFZCG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 335.43, ALogP 3.03, HBA 4, HBD 1, PSA 64.63, QED 0.82
Compound (SMILES): CCC(C)N(C(=O)COc1ccc(Br)cc1C=O)C1CCS(=O)(=O)C1
InChIKey: IQMNHOPLSIPFMC-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 8260 nM (pChEMBL 5.079999923706055)
Descriptors: MW 432.34, ALogP 2.45, HBA 5, HBD 0, PSA 80.75, QED 0.62
Compound (SMILES): COc1ccc(Oc2ncc3ncc(=O)n(C[C@H]4CCCO4)c3n2)cc1
InChIKey: BJSNSNQRQJPNKQ-CQSZACIVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 354.37, ALogP 2.17, HBA 8, HBD 0, PSA 88.36, QED 0.69
Compound (SMILES): Cn1cccc1C(=O)N1CCC2(CC1)CCN(c1ccc(-c3ccccc3)cc1)CC2
InChIKey: DBPRMNQIOMOTRG-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 413.57, ALogP 5.21, HBA 3, HBD 0, PSA 28.48, QED 0.59
Compound (SMILES): O=C(NCc1ccco1)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1
InChIKey: VTGMHMOMUQDELJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 396.47, ALogP 3.35, HBA 4, HBD 1, PSA 79.62, QED 0.72
Compound (SMILES): CC(C)(C)c1ccc(/C=C2/SC(N3CCCC3)=NC2=O)cc1
InChIKey: IVDFKPMUDCRTNH-NTCAYCPXSA-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 314.45, ALogP 4.05, HBA 3, HBD 0, PSA 32.67, QED 0.73
Compound (SMILES): O=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccc2c(c1)OCO2
InChIKey: ZXZWDMIIZKMFHU-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  26400 nM (pChEMBL 4.578000068664551)
Descriptors: MW 474.54, ALogP 2.7, HBA 7, HBD 1, PSA 111.24, QED 0.59
Compound (SMILES): CCOC(=O)C1Nc2c(O)ccc(C)c2C2C=CCC12
InChIKey: JYBKENBNEKULNU-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.33, ALogP 2.72, HBA 4, HBD 2, PSA 58.56, QED 0.49
Compound (SMILES): CC1CCCCN1C(=O)Cn1nnc(-c2cccnc2)n1
InChIKey: PSNPWEOYFUYIIB-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 286.34, ALogP 1.14, HBA 6, HBD 0, PSA 76.8, QED 0.85
Compound (SMILES): Cc1ccc(/C=C/C(=O)N2CCN(Cc3ccccc3)CC2)o1
InChIKey: XTXQAZVVMQPQRJ-MDZDMXLPSA-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 310.4, ALogP 2.95, HBA 3, HBD 0, PSA 36.69, QED 0.81
Compound (SMILES): O=C(CN(Cc1ccc(F)cc1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)NCC1CCCO1
InChIKey: ZQQMKGOXLJUARN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 497.98, ALogP 2.08, HBA 5, HBD 2, PSA 104.81, QED 0.52
Compound (SMILES): COc1c(F)c(F)c(C(=O)Nc2cccc(Cl)c2N2CCOCC2)c(F)c1F
InChIKey: XEKSPVOVAOAEAT-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 418.77, ALogP 3.99, HBA 4, HBD 1, PSA 50.8, QED 0.6
Compound (SMILES): CCCC(=O)NC(=S)Nc1cccc(NC(=O)c2ccccc2)c1
InChIKey: TWZSMTCJFJNSAC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 341.44, ALogP 3.55, HBA 3, HBD 3, PSA 70.23, QED 0.73
Compound (SMILES): Cn1c(=O)c2c(nc(Br)n2CCc2ccccc2)n(C)c1=O
InChIKey: LKPLLCQMOAHILQ-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 363.22, ALogP 1.44, HBA 6, HBD 0, PSA 61.82, QED 0.66
Compound (SMILES): CCn1c(CC(=O)Nc2ccc(C)cc2)nnc1SCC(=O)Nc1nc(C)cs1
InChIKey: WZKHVWIUYQNRIN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 430.56, ALogP 3.28, HBA 8, HBD 2, PSA 101.8, QED 0.53
Compound (SMILES): CCCC(=O)Nc1c(-c2cccs2)c(=O)c2ccccc2n1CC
InChIKey: VLUTYDKKZCCBEW-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 340.45, ALogP 4.49, HBA 4, HBD 1, PSA 51.1, QED 0.74
Compound (SMILES): O=c1c([N+](=O)[O-])cccn1Cc1ccccc1Cl
InChIKey: RQADPMVNKSDMGM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 264.67, ALogP 2.46, HBA 4, HBD 0, PSA 65.14, QED 0.63
Compound (SMILES): Cc1nsc(N)c1C(=O)O
InChIKey: AQBUEVXOULPURO-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay to measure PERK inhibition. (Class of assay: confirmatory) [Related pubchem assays: 1416 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 158.18, ALogP 0.73, HBA 4, HBD 2, PSA 76.21, QED 0.63
Compound (SMILES): O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccc(N2C(=O)CCC2=O)cc1
InChIKey: FSKRUNVBYMDGLX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 410.43, ALogP 4.14, HBA 4, HBD 2, PSA 95.16, QED 0.49
Compound (SMILES): O=C(Nc1ccccc1)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIKey: PRQMAHOKDFXZSS-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 344.44, ALogP 3.11, HBA 3, HBD 1, PSA 66.48, QED 0.93
Compound (SMILES): CCOCCCN=C(S)N1CCN(Cc2ccco2)CC1.O=C(O)C(=O)O
InChIKey: SPDMHCNXDAPWRG-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 311.45, ALogP 2.11, HBA 4, HBD 1, PSA 41.21, QED 0.36
Compound (SMILES): COc1ccccc1/C=C/C(=O)OCC(=O)NCc1ccco1
InChIKey: CTNKVRRXOFZAMR-CMDGGOBGSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.33, ALogP 2.16, HBA 5, HBD 1, PSA 77.77, QED 0.63
Compound (SMILES): COc1ccc(CCNC(=S)NC(=O)c2cccc(Cl)c2)cc1OC
InChIKey: USJBBLGYCLPSQV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 378.88, ALogP 3.2, HBA 4, HBD 2, PSA 59.59, QED 0.76
Compound (SMILES): COc1cccc(C2Nc3ccccc3C(=O)N2c2ccc(F)cc2)c1O
InChIKey: AARMVJGOACBUSX-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 364.38, ALogP 4.31, HBA 4, HBD 2, PSA 61.8, QED 0.73
Compound (SMILES): Clc1ccc(NC2(c3nnnn3C3CCCCC3)CCCCC2)cc1
InChIKey: XCNHNFYVXZBZCP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 359.91, ALogP 5.1, HBA 5, HBD 1, PSA 55.63, QED 0.82
Compound (SMILES): CSCSC1=C(C#N)C(c2ccccc2Cl)C(C(C)=O)=C(C)N1
InChIKey: MPPCYRDBSFFNGR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.92, ALogP 4.68, HBA 5, HBD 1, PSA 52.89, QED 0.77
Compound (SMILES): CCc1cc(-c2nnc(S)n2CC)cs1
InChIKey: YLHMOSKWKWAIMY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 239.37, ALogP 2.88, HBA 5, HBD 1, PSA 30.71, QED 0.83
Compound (SMILES): O=c1c2cc(N3CCOCC3)ccc2[nH]c(=S)n1CCCN1CCCC1
InChIKey: QLHYMVAFASFJLA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 374.51, ALogP 2.38, HBA 6, HBD 1, PSA 53.5, QED 0.81
Compound (SMILES): CCOC(=O)CC(NC(=O)CCc1c(C)nc2ncnn2c1C)c1ccc(OC(C)C)cc1
InChIKey: DRDVCGHMLXBVIA-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 453.54, ALogP 3.27, HBA 8, HBD 1, PSA 107.71, QED 0.47
Compound (SMILES): Cc1ccccc1Cn1cc(NC(=O)c2nn(C)cc2Cl)cn1
InChIKey: XTNQMRODFQPLFA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of LYP via a fluorescence intensity assay using pCAP substrate. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 329.79, ALogP 2.88, HBA 5, HBD 1, PSA 64.74, QED 0.8
Compound (SMILES): O=C(Cc1cc(C(=O)O)c2ccccc2n1)Nc1ccccc1
InChIKey: ZEMRXGGLTYGNDX-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 306.32, ALogP 3.11, HBA 3, HBD 2, PSA 79.29, QED 0.78
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)CC(Sc3nnc(C)s3)C2=O)cc1
InChIKey: VSBYGKKSYRGUSR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 377.45, ALogP 2.45, HBA 8, HBD 0, PSA 89.46, QED 0.58
Compound (SMILES): CCn1c(=O)c2c(n3cnnc13)-c1ccccc1CC21CCCCC1
InChIKey: SSOLLKLYYLUTOS-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 334.42, ALogP 3.34, HBA 5, HBD 0, PSA 52.19, QED 0.69
Compound (SMILES): Cc1ccc(NC2=NC(=O)/C(=C/C=C/c3ccco3)S2)cc1
InChIKey: HCPCIRNFKBCMNK-RPGBBNPCSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 310.38, ALogP 4.23, HBA 4, HBD 1, PSA 54.6, QED 0.86
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=C1\C(=O)NC(=O)N(Cc2ccccc2)C1=O
InChIKey: ZUQYVQFOMNYGNN-OQLLNIDSSA-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 396.4, ALogP 2.37, HBA 6, HBD 1, PSA 94.17, QED 0.6
Compound (SMILES): CC(C)c1ccc(NC(=O)Cn2cc(S(=O)(=O)Cc3ccccc3Cl)c3ccccc32)cc1
InChIKey: HAZNCIZPIFJPIJ-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 481.02, ALogP 6.03, HBA 4, HBD 1, PSA 68.17, QED 0.35
Compound (SMILES): Cc1nc(C)c2c(O)[nH]ncc1-2
InChIKey: NQCGZSYIXSZEHA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 163.18, ALogP 1.23, HBA 3, HBD 2, PSA 61.8, QED 0.61
Compound (SMILES): COc1cc(C(=O)NCc2ccc(-c3nc4ccccc4s3)cc2)cc(OC)c1OC
InChIKey: ZSYWSWNAVLCUEA-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 434.52, ALogP 4.92, HBA 6, HBD 1, PSA 69.68, QED 0.45
Compound (SMILES): Cc1cc(C)cc(NC(=O)Cn2nnc(C(=O)Nc3cc(C)cc(C)c3)c2N)c1
InChIKey: JKVRSWPBCQLLEM-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 392.46, ALogP 2.98, HBA 6, HBD 3, PSA 114.93, QED 0.62
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCCc2csc3nc(-c4ccccc4F)nn23)cc1
InChIKey: UNYXJIWJAMTVIM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 422.53, ALogP 4.87, HBA 5, HBD 1, PSA 59.29, QED 0.5
Compound (SMILES): COc1ccc(C2CC(=O)c3cnc(N)nc3C2)c(OC)c1
InChIKey: BDIRAJHDCVWGIX-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 299.33, ALogP 1.99, HBA 6, HBD 1, PSA 87.33, QED 0.93
Compound (SMILES): O=C(Nc1cccc2ncccc12)c1ccc([N+](=O)[O-])o1
InChIKey: IQNLXUOKJCSVDF-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 283.24, ALogP 2.99, HBA 5, HBD 1, PSA 98.27, QED 0.59
Compound (SMILES): CN(Cc1cccs1)C(=O)COc1ccc(-c2nnco2)cc1
InChIKey: JXQFQTGIDBSHJG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 329.38, ALogP 2.84, HBA 6, HBD 0, PSA 68.46, QED 0.7
Compound (SMILES): CCCc1cc(=O)oc2c3c(cc(OCC(=O)NCc4ccccn4)c12)OC(C)(C)CC3
InChIKey: MJAUXSBPRZFFSF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 436.51, ALogP 3.94, HBA 6, HBD 1, PSA 90.66, QED 0.56
Compound (SMILES): Cn1cc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc([N+](=O)[O-])c2)c2ccccc21
InChIKey: XVKOWMBULMXQTC-BUHFOSPRSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 422.44, ALogP 4.96, HBA 6, HBD 0, PSA 82.96, QED 0.3
Compound (SMILES): Cn1c(=O)c(-c2cc(Br)ccc2N)nc2ccccc21
InChIKey: JBCYGVPTPDCNBG-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 330.19, ALogP 2.95, HBA 4, HBD 1, PSA 60.91, QED 0.7
Compound (SMILES): Cc1ccc(N2CC(C(=O)N3CCc4ccccc4C3)CC2=O)cc1
InChIKey: QPLJTZAKSXGXRZ-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 334.42, ALogP 2.93, HBA 2, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): Cc1cc(OCCCC(=O)NCCN2C(=O)S/C(=C\c3cccnc3)C2=O)ccc1Cl
InChIKey: IPTVFJDTJWLJDV-UYRXBGFRSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 459.96, ALogP 4.06, HBA 6, HBD 1, PSA 88.6, QED 0.45
Compound (SMILES): CCCCCn1c(=O)c(Cc2ccccc2)c(O)c2ccccc21
InChIKey: FZZPPNDZDASHOG-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 321.42, ALogP 4.49, HBA 3, HBD 1, PSA 42.23, QED 0.68
Compound (SMILES): O=C(Nc1cnn(C23CC4CC(CC(C4)C2)C3)c1)c1cnn2cccnc12
InChIKey: GDDHEFDRFQSXFK-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 362.44, ALogP 3.1, HBA 6, HBD 1, PSA 77.11, QED 0.78
Compound (SMILES): Cc1c(C(=O)NCc2cccnc2)sc2nc(-c3ccc(F)cc3)cn12
InChIKey: LZCHHXOIDKQXJI-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 366.42, ALogP 3.84, HBA 5, HBD 1, PSA 59.29, QED 0.6
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)COc2ccc3ccccc3c2)c(=O)n(C)c1=O
InChIKey: XOXWHWOEAMQRKI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 397.39, ALogP 0.62, HBA 9, HBD 1, PSA 122.62, QED 0.48
Compound (SMILES): Cl.Clc1cccc(CNCCCSc2ncccn2)c1Cl
InChIKey: OVSLOWMWGBNKRA-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 328.27, ALogP 4.06, HBA 4, HBD 1, PSA 37.81, QED 0.47
Compound (SMILES): N#Cc1c(O)nc(-c2ccco2)c2c1CCCC2
InChIKey: RLIFBXXCDPXVTL-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 240.26, ALogP 2.8, HBA 4, HBD 1, PSA 70.05, QED 0.83
Compound (SMILES): CCc1nn(C(C)C(=O)NCCN2CCN(c3cccc(C)c3C)CC2)c(=O)c2cc3occc3n12
InChIKey: JRAWDWVNMXSWBO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: PUBCHEM_BIOASSAY: Dose Response assay for agonists of 5-Hydroxytryptamine (Serotonin) Receptor Subtype 1A (5HT1A). (Class of assay: confirmatory) [Related pubchem assays: 567, 574 ]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 490.61, ALogP 2.92, HBA 8, HBD 1, PSA 88.02, QED 0.43
Compound (SMILES): COc1ccc(N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)cc1
InChIKey: RVMYNLFGNQOCMX-LFIBNONCSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 358.46, ALogP 2.82, HBA 4, HBD 0, PSA 49.85, QED 0.82
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1
InChIKey: BCGJYGYTPDSKGB-DHZHZOJOSA-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 433.44, ALogP 2.04, HBA 7, HBD 1, PSA 135.92, QED 0.29
Compound (SMILES): O=C(CSCc1ccc(Cl)cc1)NN=C1CCCC1
InChIKey: NBKPGAIYJTXZTD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 296.82, ALogP 3.62, HBA 3, HBD 1, PSA 41.46, QED 0.84
Compound (SMILES): O=C(CN1CCOCC1)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: VFZPLSLWRSDHKF-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 322.71, ALogP 2.63, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): CC(C)(C)c1ccc(-c2nnc(SCCC#N)n2C2CCCC2)cc1
InChIKey: BRJHWFYMRHVVEW-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 354.52, ALogP 5.36, HBA 5, HBD 0, PSA 54.5, QED 0.54
Compound (SMILES): Oc1nc2cc3c(cc2cc1C(c1nnnn1C1CCCC1)N1CCCc2ccccc21)OCCO3
InChIKey: CMRUEJARHUJPGR-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 484.56, ALogP 4.36, HBA 9, HBD 1, PSA 98.42, QED 0.46