lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Oc1ccc(N2C(=O)C3C(C2=O)C2(C)C=CC3(C)O2)cc1
InChIKey: LXXKBDFANWWGAO-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 327.34, ALogP 1.83, HBA 5, HBD 0, PSA 72.91, QED 0.36
Compound (SMILES): Cc1ccccc1-c1ccc2ncnc(NCc3cccnc3)c2c1
InChIKey: WCJIQKGYHMAOHA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.4, ALogP 4.61, HBA 4, HBD 1, PSA 50.7, QED 0.59
Compound (SMILES): COc1ccc(C(Nc2cc(C)ccn2)c2ccc3ccc(C)nc3c2O)cc1
InChIKey: BFPBMCYGOUABQS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 385.47, ALogP 5.16, HBA 5, HBD 2, PSA 67.27, QED 0.5
Compound (SMILES): Nc1nnc(S)n1-c1ccc(Cl)cc1
InChIKey: LFTXQTWZJPQRJA-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 226.69, ALogP 1.79, HBA 5, HBD 2, PSA 56.73, QED 0.73
Compound (SMILES): Cc1nc(-c2coc3c(O)c(O)ccc3c2=O)cs1
InChIKey: VMVYMIWOVFQGAH-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 275.29, ALogP 2.64, HBA 6, HBD 2, PSA 83.56, QED 0.67
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)NCc2cccs2)ccc1O
InChIKey: CCAGEWPXQVDZBB-KPKJPENVSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 314.37, ALogP 2.69, HBA 5, HBD 2, PSA 82.35, QED 0.66
Compound (SMILES): COc1ccc(CNC(=O)c2cc3c(=O)n4ccccc4nc3n(CC3CCCO3)c2=N)cc1
InChIKey: DGPGMTUZDMCBRQ-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 459.51, ALogP 2.25, HBA 8, HBD 2, PSA 110.71, QED 0.43
Compound (SMILES): COc1ccc2nc(NC(C)=O)sc2c1
InChIKey: ZLUZZGHIYZIXRE-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 222.27, ALogP 2.26, HBA 4, HBD 1, PSA 51.22, QED 0.85
Compound (SMILES): Cn1c(=O)c(CCc2ccccc2)nc2cnc(OCc3ccccc3)nc21
InChIKey: IFWSEWMFXFGVRH-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 372.43, ALogP 3.09, HBA 6, HBD 0, PSA 69.9, QED 0.52
Compound (SMILES): Nc1nc(N2CCOCC2)nc2ccccc12
InChIKey: YDJFNOKQEHSBBB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 230.27, ALogP 1.05, HBA 5, HBD 1, PSA 64.27, QED 0.79
Compound (SMILES): CCc1cc2c(nc1CC)CCN(CC/C(C)=N/O[C@@H](C)c1cn([C@H](CO)Cc3ccccc3)nn1)C2
InChIKey: CAFYHHWCSWPDKI-ZBTFFADFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 504.68, ALogP 4.48, HBA 8, HBD 1, PSA 88.66, QED 0.29
Compound (SMILES): O=C(Cc1cnn(-c2ccccc2)c1)c1ccc(O)c(O)c1O
InChIKey: DUNQZZMQXKCENE-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 310.31, ALogP 2.41, HBA 6, HBD 3, PSA 95.58, QED 0.51
Compound (SMILES): O=S(=O)(Nc1cccc(-c2ccc(N3CCCCCC3)nn2)c1)c1ccc(F)cc1
InChIKey: NMLFQBSTLNITGK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 426.52, ALogP 4.46, HBA 5, HBD 1, PSA 75.19, QED 0.65
Compound (SMILES): Fc1ccc2[nH]c3nc4ccccc4c-3nc2c1
InChIKey: XSBHLWCNFQDDTO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 237.24, ALogP 3.36, HBA 2, HBD 1, PSA 41.57, QED 0.51
Compound (SMILES): Cc1cc2cc3c(cc2nc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1)OCO3
InChIKey: KVEKYRPGCDVALV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 439.49, ALogP 2.94, HBA 7, HBD 0, PSA 85.11, QED 0.58
Compound (SMILES): CCCCOC(=O)c1ccc(NC(=O)c2ccccc2OC)cc1
InChIKey: GOLXSFLHJOZZGS-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 327.38, ALogP 3.9, HBA 4, HBD 1, PSA 64.63, QED 0.62
Compound (SMILES): O=C(Cc1ccc(Cl)cc1Cl)Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1
InChIKey: FGQGZXLTRNLSPY-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 453.32, ALogP 5.11, HBA 3, HBD 2, PSA 75.27, QED 0.54
Compound (SMILES): COc1ccc(C2CC(c3ccc(OC)cc3)n3nc(NC(=O)c4cccs4)nc3N2)cc1
InChIKey: SWCOHECDPIAMAA-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92470 nM (pChEMBL 4.033999919891357)
Descriptors: MW 461.55, ALogP 4.76, HBA 8, HBD 2, PSA 90.3, QED 0.43
Compound (SMILES): Cc1ncoc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: OFWUTLYOGLOZID-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 254.23, ALogP 1.6, HBA 7, HBD 1, PSA 111.16, QED 0.66
Compound (SMILES): O=C(CSc1nc(O)c2cnn(-c3ccccc3)c2n1)N1N=C(c2cccs2)CC1c1ccc(F)cc1
InChIKey: CMAKWWNATDQENM-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 530.61, ALogP 5.19, HBA 9, HBD 1, PSA 96.5, QED 0.24
Compound (SMILES): COc1cccc(/C=C(/C(=O)OCC(=O)NC2CCCC(C)C2C)c2ccccc2)c1
InChIKey: IPIOFSASIRPEHU-XQNSMLJCSA-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 421.54, ALogP 4.72, HBA 4, HBD 1, PSA 64.63, QED 0.4
Compound (SMILES): C=CCn1c(S)nnc1Cc1nc2ccccc2[nH]1
InChIKey: RPGMYBQMVSVJFS-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 80171 nM (pChEMBL 4.099999904632568)
Descriptors: MW 271.35, ALogP 2.22, HBA 5, HBD 2, PSA 59.39, QED 0.56
Compound (SMILES): Cc1ccccc1Cn1c(-c2cncs2)nc2ccccc21
InChIKey: ZBXKGWCRJZOIMC-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 305.41, ALogP 4.52, HBA 4, HBD 0, PSA 30.71, QED 0.56
Compound (SMILES): O=C(CCCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)Nc1ccc2c(c1)OCO2
InChIKey: ZMBIOAXSLWDDIF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 451.43, ALogP 5, HBA 7, HBD 1, PSA 86.48, QED 0.31
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(Cc3ccncc3)cc2)cc1Br
InChIKey: FHCSPCYVCOXIKF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 411.3, ALogP 5.09, HBA 3, HBD 1, PSA 51.22, QED 0.62
Compound (SMILES): CC1CCc2c(sc(NC(=O)c3ccc(Cn4cc(Br)cn4)o3)c2C(N)=O)C1
InChIKey: GDNUVZBHSYAVRV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 463.36, ALogP 3.82, HBA 6, HBD 2, PSA 103.15, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)n2cnnc2N)cc1
InChIKey: QXYXZOXEPMANBZ-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 202.22, ALogP 0.86, HBA 5, HBD 1, PSA 73.8, QED 0.74
Compound (SMILES): Cn1c(Cn2nnc(-c3ccccc3)n2)nnc1SCc1ccccc1Cl
InChIKey: MFANLTLYVWEBED-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 397.9, ALogP 3.46, HBA 8, HBD 0, PSA 74.31, QED 0.46
Compound (SMILES): O=C(CCc1ccc(O)c(O)c1)NN=C(S)Nc1ccc(Br)cc1Cl
InChIKey: QTTYRIWBALHPHT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 444.74, ALogP 3.88, HBA 4, HBD 5, PSA 93.95, QED 0.16
Compound (SMILES): CN1CCN(c2ncncc2-c2ccccc2C(F)(F)F)CC1
InChIKey: XGYDYVPWRQWDQE-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 322.33, ALogP 2.91, HBA 4, HBD 0, PSA 32.26, QED 0.85
Compound (SMILES): CC1CCc2nc(NC(=O)C3CCCO3)sc2C1
InChIKey: IAMCBXRRTMKXSZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 266.37, ALogP 2.39, HBA 4, HBD 1, PSA 51.22, QED 0.89
Compound (SMILES): Cn1c(=O)c2nc(CNCc3ccccc3Cl)[nH]c2n(C)c1=O
InChIKey: URJSUUZUTUVBFY-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 333.78, ALogP 0.9, HBA 6, HBD 2, PSA 84.71, QED 0.74
Compound (SMILES): O=C(COc1ccc(F)cc1)N1CCC(c2ccccc2)C1
InChIKey: ANUKJHFVMGMZPB-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 299.35, ALogP 3.22, HBA 2, HBD 0, PSA 29.54, QED 0.87
Compound (SMILES): CCCS(=O)(=O)c1nnnn1-c1cccc(OC)c1
InChIKey: XTHHGLXRVBPKSH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 282.33, ALogP 0.85, HBA 7, HBD 0, PSA 86.97, QED 0.81
Compound (SMILES): C=CCOc1c(Br)cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc1OCC
InChIKey: ZWBYTNOGSNZJMX-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 486.41, ALogP 5.46, HBA 5, HBD 0, PSA 55.84, QED 0.5
Compound (SMILES): CC(=O)Nc1cccc(-c2nc3ccc(NC(C)=O)cc3s2)c1
InChIKey: ZIHZUWORCJECAS-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 325.39, ALogP 3.88, HBA 4, HBD 2, PSA 71.09, QED 0.77
Compound (SMILES): O=C(CSc1nc[nH]n1)Nc1ccc(Cl)c(Cl)c1
InChIKey: MMYFUBLVYWJTPI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 303.17, ALogP 2.84, HBA 4, HBD 2, PSA 70.67, QED 0.85
Compound (SMILES): N#CCCn1c2ccccc2c2nc3ccccc3nc21
InChIKey: QRQSGCBNXDCOQE-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 272.31, ALogP 3.65, HBA 4, HBD 0, PSA 54.5, QED 0.56
Compound (SMILES): O=C(NC(=S)NC1CCCCC1)c1ccc(F)cc1
InChIKey: TXWIYDMNDCSTQH-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 280.37, ALogP 2.76, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): OCC#CCSc1nnc(-c2ccc(Br)cc2)o1
InChIKey: PWXYKZFKKADRQQ-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 325.19, ALogP 2.59, HBA 5, HBD 1, PSA 59.15, QED 0.69
Compound (SMILES): COc1ccc(CC2C(=O)NC(=O)N(c3ccccc3)C2=O)c(OC)c1
InChIKey: IGZSZQWMLQSWMK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: PUBCHEM_BIOASSAY: GASC-1 histone demethylase dose retest Measured in Cell-Free Homogeneous System Using Plate Reader - 2043-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2123]
Measurement: AC50 = 7616 nM (pChEMBL 5.119999885559082)
Descriptors: MW 354.36, ALogP 2.15, HBA 5, HBD 1, PSA 84.94, QED 0.83
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)Nc2ccc(O)cc2)cc1
InChIKey: AIDQQTRHNYXHGB-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 297.4, ALogP 4.33, HBA 2, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)CC(NC(=O)c2ccccc2Cl)c2ccccc2)cc1
InChIKey: XPUNBHDHTCKJFP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 586.04, ALogP 5.64, HBA 6, HBD 3, PSA 122.83, QED 0.2
Compound (SMILES): COc1cc(C(=O)Nc2ccc3c(c2)OCCO3)ccc1OC(F)F
InChIKey: AEROOYZJSKUMMV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 351.31, ALogP 3.32, HBA 5, HBD 1, PSA 66.02, QED 0.9
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)[nH]c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: HLUYIOIULRBWNM-ODTCIBSJSA-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 497.6, ALogP 3.82, HBA 4, HBD 1, PSA 82.71, QED 0.54
Compound (SMILES): Cc1ccc(Nc2ccc(-n3ccnc3)nn2)cc1C
InChIKey: DQBUZQMNIZVMBN-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 265.32, ALogP 3.02, HBA 5, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): O=C(NC(Sc1ccncn1)C(Cl)(Cl)Cl)c1ccccc1
InChIKey: WGIVTZHCAHRVCC-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 362.67, ALogP 3.7, HBA 4, HBD 1, PSA 54.88, QED 0.39
Compound (SMILES): Cc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3c(C)c(C)cc(C)c3C)CC2)o1
InChIKey: OIHZZTHHVSREOS-CMDGGOBGSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 416.54, ALogP 3.37, HBA 4, HBD 0, PSA 70.83, QED 0.72
Compound (SMILES): c1ccc(-n2cnc3cc(NCc4ccncc4)ccc32)cc1
InChIKey: KNTUCFTZWOCVII-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 300.37, ALogP 4.03, HBA 4, HBD 1, PSA 42.74, QED 0.62
Compound (SMILES): O=C(Nc1ccccc1)N1CCCC2(CCN(C(=O)c3csnn3)CC2)C1
InChIKey: FRZWSVOCPRHAEZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 385.49, ALogP 3.09, HBA 5, HBD 1, PSA 78.43, QED 0.86
Compound (SMILES): CC(C)CCN=C(S)NC1CCCC1
InChIKey: ZLOYQVOUZNZCGV-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 214.38, ALogP 2.85, HBA 1, HBD 2, PSA 24.39, QED 0.42
Compound (SMILES): CC(=O)Nc1ccc(Nc2ncnc3c2cnn3-c2cccc(C)c2)cc1
InChIKey: PTFXYYBUVZMTRO-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 358.41, ALogP 3.83, HBA 6, HBD 2, PSA 84.73, QED 0.58
Compound (SMILES): O=C(Nc1c(Cl)cccc1Cl)c1cc(-c2cccc(O)c2)on1
InChIKey: XXTHHORAYYACNN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 349.17, ALogP 4.61, HBA 4, HBD 2, PSA 75.36, QED 0.72
Compound (SMILES): COC(=O)C1=C(C)N(C)C(C)=C(C(=O)OC)C1c1ccc(C(=O)OC)cc1
InChIKey: KRPXKIUVLKBXSJ-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 373.41, ALogP 2.4, HBA 7, HBD 0, PSA 82.14, QED 0.59
Compound (SMILES): CC(=O)C(Sc1ncnc2c1nnn2-c1ccc(F)cc1)C(=O)N(C)C
InChIKey: FSIFJWLEOJOTCN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 374.4, ALogP 1.49, HBA 8, HBD 0, PSA 93.87, QED 0.38
Compound (SMILES): COc1ccc(C(CCN(Cc2ccc(OC)c(OC)c2)C(=O)CCl)c2ccccc2)cc1
InChIKey: ATTHFEKWVPZFSA-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 467.99, ALogP 5.5, HBA 4, HBD 0, PSA 48, QED 0.35
Compound (SMILES): COc1cc(C(S)=NC2CCCCC2)ccc1O
InChIKey: DCXGIVFPYWVAGY-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: MOA VHR1 Fluorescent secondary assay for identification of redox-state modulating compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1957]
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 265.38, ALogP 3.41, HBA 3, HBD 2, PSA 41.82, QED 0.5
Compound (SMILES): COc1cccc(Nc2ncc3ncc(=O)n(C[C@H]4CCCO4)c3n2)c1
InChIKey: MQEQOIBINLXTJW-CQSZACIVSA-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 353.38, ALogP 2.12, HBA 8, HBD 1, PSA 91.16, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cccc4cccnc34)C2)cc1
InChIKey: VDNMBZQJAGIYAV-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 425.51, ALogP 3.28, HBA 5, HBD 1, PSA 88.6, QED 0.68
Compound (SMILES): CC(C)Sc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(F)cc1
InChIKey: UAKHFQAFROYGOU-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 367.42, ALogP 4.41, HBA 6, HBD 0, PSA 73.31, QED 0.49
Compound (SMILES): O=C(NCc1ccco1)c1cc2cc3ccc(Cl)cc3nc2o1
InChIKey: NHKCYUAXXKYVSG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 17703.91 nM (pChEMBL 4.75)
Descriptors: MW 326.74, ALogP 4.16, HBA 4, HBD 1, PSA 68.27, QED 0.61
Compound (SMILES): CCN(CC)CCN1c2ccccc2Sc2ccc3ccccc3c21
InChIKey: VKJJBAOUCOSHBQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 348.52, ALogP 5.78, HBA 3, HBD 0, PSA 6.48, QED 0.58
Compound (SMILES): C=CCNC(=O)c1cc2c(=O)n3cc(C)ccc3nc2nc1NCC1CCCO1
InChIKey: FOKMHRZFGGDAQO-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 393.45, ALogP 2.06, HBA 7, HBD 2, PSA 97.62, QED 0.49
Compound (SMILES): Cc1ccc(-c2cn3cccc(C)c3n2)cc1
InChIKey: BBWDULJOEGZFPY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 222.29, ALogP 3.62, HBA 2, HBD 0, PSA 17.3, QED 0.61
Compound (SMILES): O=C(OCn1ncc(Br)c(Br)c1=O)c1ccc(F)cc1
InChIKey: FJCYBRSOBUDNOK-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 406.01, ALogP 2.72, HBA 5, HBD 0, PSA 61.19, QED 0.74
Compound (SMILES): O=c1cc(C(F)(F)F)nc(-n2nc3c(c2O)CCCC3)[nH]1
InChIKey: YRYSIVNTTLWNCN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 300.24, ALogP 1.56, HBA 5, HBD 2, PSA 83.8, QED 0.84
Compound (SMILES): COc1ccc2nc(O)c(C(c3nnnn3C3CCCC3)N(C)C3CCCCC3)cc2c1
InChIKey: IKQUGQLRBNSFLW-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 436.56, ALogP 4.4, HBA 8, HBD 1, PSA 89.19, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(O)c(Sc3nc4ccccc4s3)c2)cc1
InChIKey: KKPFLMOBHROYCH-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 34100 nM (pChEMBL 4.46999979019165)
Descriptors: MW 444.56, ALogP 4.96, HBA 7, HBD 2, PSA 88.52, QED 0.41
Compound (SMILES): COc1cc2c(cc1OC)C(c1cc3cc(OC)c(OC)cc3nc1O)N(C(=O)C1CC1)CC2
InChIKey: XUZLCWZUPJUKGS-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 464.52, ALogP 3.86, HBA 7, HBD 1, PSA 90.35, QED 0.59
Compound (SMILES): Cc1nnc(Nc2ccc(S(N)(=O)=O)cc2)c2ccccc12
InChIKey: LMMOWGVGZDURKF-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 314.37, ALogP 2.33, HBA 5, HBD 2, PSA 97.97, QED 0.77
Compound (SMILES): Nc1[nH]ncc1C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: SJRSJUWOLAGGDE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 270.21, ALogP 2.26, HBA 3, HBD 3, PSA 83.8, QED 0.78
Compound (SMILES): C=CCN(CC=C)C(=S)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: JSBYYLJTMYFZAA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 305.36, ALogP 2.28, HBA 4, HBD 1, PSA 75.48, QED 0.38
Compound (SMILES): Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)C(O)c3ccccc3)C2SC1.[Na+]
InChIKey: OJMNTWPPFNMOCJ-UHFFFAOYSA-M
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 462.51, ALogP -0.23, HBA 10, HBD 3, PSA 150.54, QED 0.37
Compound (SMILES): CCOc1ccc(CN(CCC#N)C(=S)NC(=O)c2ccccc2)cc1
InChIKey: KGNISOMTVWMKQW-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 367.47, ALogP 3.52, HBA 4, HBD 1, PSA 65.36, QED 0.76
Compound (SMILES): O=c1c2ccccc2nc2n1CC/C2=C\c1ccccc1[N+](=O)[O-]
InChIKey: PKJVFMTUFPIQPN-ACCUITESSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 319.32, ALogP 3.25, HBA 5, HBD 0, PSA 78.03, QED 0.54
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cccc(N2C(=O)/C(=C\Nc3ccccc3C(=O)O)c3ccccc3C2=O)c1
InChIKey: OJJZKRCYYUNNFG-MOHJPFBDSA-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 569.6, ALogP 4.83, HBA 7, HBD 3, PSA 142.11, QED 0.2
Compound (SMILES): COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4COCC4(C)C)cc3)o2)cc1
InChIKey: QQHAYKBTHKPKQW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 458.5, ALogP 2.75, HBA 8, HBD 1, PSA 123.86, QED 0.6
Compound (SMILES): Clc1ccc(OCc2nc(-c3ccccn3)no2)c(Br)c1
InChIKey: UOXAAZGUNGIKIX-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 366.6, ALogP 4.13, HBA 5, HBD 0, PSA 61.04, QED 0.69
Compound (SMILES): COC(=O)c1c(NC(=O)Nc2ccc(Cl)cc2)sc(C)c1C
InChIKey: XPAIHVZJXGIPLH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 338.82, ALogP 4.45, HBA 4, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): Cc1cccc(Nc2nnc(SCC3CCCCO3)s2)c1C
InChIKey: LWHZXHXWPGGLJN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 335.5, ALogP 4.56, HBA 6, HBD 1, PSA 47.04, QED 0.81
Compound (SMILES): Cc1cccc(-c2nc3c(c(SCC(=O)N(C)C)n2)CCCC3)c1
InChIKey: JMSHOFZOBPTHKG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 341.48, ALogP 3.51, HBA 4, HBD 0, PSA 46.09, QED 0.63
Compound (SMILES): N#C/C(=C\c1ccc[nH]1)Sc1nc2ccccc2s1
InChIKey: JWLXWCKZQPZSPM-DHZHZOJOSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 283.38, ALogP 4.28, HBA 4, HBD 1, PSA 52.47, QED 0.58
Compound (SMILES): COC(=O)CN1C(=O)C2(C(C#N)=C(N)Oc3c2c(C)nn3-c2ccccc2)c2ccccc21
InChIKey: HXLJNAMOSGLKND-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 441.45, ALogP 2.07, HBA 8, HBD 1, PSA 123.47, QED 0.62
Compound (SMILES): O=C(NCC1CCCO1)C(c1cccnc1)N(C(=O)Cc1cccs1)c1ccccc1
InChIKey: ASXLGFHXTXKNCW-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 435.55, ALogP 3.76, HBA 5, HBD 1, PSA 71.53, QED 0.58
Compound (SMILES): C[n+]1c2ccccc2nc2ccc(NCCO)cc21.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: KCNZELNVICFCHO-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 10050 nM (pChEMBL 5)
Descriptors: MW 254.31, ALogP 1.62, HBA 3, HBD 2, PSA 49.03, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc3ncccc23)s1
InChIKey: XSYLVTQRXJCUTP-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 304.4, ALogP 3.41, HBA 4, HBD 1, PSA 59.06, QED 0.81
Compound (SMILES): CC1(N2CCOCC2)CC2(O)C(=[N+]1[O-])CCc1c2no[n+]1[O-]
InChIKey: KEIHFIXVIPZFLH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 310.31, ALogP -1.15, HBA 7, HBD 1, PSA 111.74, QED 0.51
Compound (SMILES): N#Cc1nn(-c2ccccc2)nc1N1CCCCC1
InChIKey: MORDGEGZZASYEZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 253.31, ALogP 2.13, HBA 5, HBD 0, PSA 57.74, QED 0.82
Compound (SMILES): Cc1cc(Nc2cccc(Cl)c2)nc2ccc(NC(=O)c3cncc(Br)c3)cc12
InChIKey: UDQKHEBXHQPQDR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 467.75, ALogP 6.35, HBA 4, HBD 2, PSA 66.91, QED 0.37
Compound (SMILES): Cn1cnc2c(N3CCCCC3)nccc21
InChIKey: ATGDLSWWKZRDOC-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 216.29, ALogP 1.96, HBA 4, HBD 0, PSA 33.95, QED 0.73
Compound (SMILES): C[n+]1ccc(/C=C/c2c[nH]c3ccccc23)cc1.[I-]
InChIKey: UURAKYSOOXPORG-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 235.31, ALogP 3.16, HBA 0, HBD 1, PSA 19.67, QED 0.66
Compound (SMILES): CCNc1ncc2nc(C)c(=O)n(CCC#N)c2n1
InChIKey: ZLYOQWMXSXGKTK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 258.28, ALogP 0.84, HBA 7, HBD 1, PSA 96.49, QED 0.87