lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1c(-c2cccs2)csc1N
InChIKey: AKFDBWIUWIWHRK-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 = 4456.3 nM (pChEMBL 5.349999904632568)
Descriptors: MW 253.35, ALogP 3.24, HBA 5, HBD 1, PSA 52.32, QED 0.85
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1NCc1cccnc1
InChIKey: AAEUJKNZUMOJDJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 453.52, ALogP 3.11, HBA 7, HBD 1, PSA 108.68, QED 0.43
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CNCC3CCCO3)ccc21.O=C(O)C(=O)O
InChIKey: FYSYYJKAIKZXPS-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 351.45, ALogP 3.52, HBA 4, HBD 2, PSA 55.29, QED 0.71
Compound (SMILES): C/C=C/C=C/C(=O)N1CC2(CC(c3cccc(NC(=O)/C=C/C)c3)=NO2)C[C@@H]1C(N)=O
InChIKey: JCIOSBJKCANRAO-TZPQPBEZSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 422.49, ALogP 2.28, HBA 5, HBD 2, PSA 114.09, QED 0.54
Compound (SMILES): Oc1cccc2ccc(/C=C/c3cccs3)nc12
InChIKey: KHSVOAWASYWZQU-CMDGGOBGSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 253.33, ALogP 4.17, HBA 3, HBD 1, PSA 33.12, QED 0.74
Compound (SMILES): O=C(CC1CS(=O)(=O)CC1CC(=O)Oc1ccccc1F)Oc1ccccc1F
InChIKey: QIRNZTFSNKCPNY-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 424.42, ALogP 2.92, HBA 6, HBD 0, PSA 86.74, QED 0.52
Compound (SMILES): C=CCO/C(O)=C1\C(C)=NC(SCC(=O)Nc2nccs2)=C(C#N)C1c1cccs1
InChIKey: BROZTCCDDMWNLY-KNTRCKAVSA-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 458.59, ALogP 4.84, HBA 9, HBD 2, PSA 107.6, QED 0.43
Compound (SMILES): N#CC(c1ccccc1)N(Cc1ccccc1)C(=O)CCCl
InChIKey: HWMKHSIUXUVDCP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 312.8, ALogP 3.91, HBA 2, HBD 0, PSA 44.1, QED 0.76
Compound (SMILES): COc1ccc(-c2cnn(-c3nc(-c4ccccc4)c(CC(=O)O)s3)c2N)cc1
InChIKey: OUVQWVWTGRDEAN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 406.47, ALogP 3.88, HBA 7, HBD 2, PSA 103.26, QED 0.5
Compound (SMILES): COc1ccccc1OCc1nc(C#N)c(N2CCCC2)o1
InChIKey: UVQAEEMEHSTEEJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 299.33, ALogP 2.73, HBA 6, HBD 0, PSA 71.52, QED 0.85
Compound (SMILES): COc1ccc2[nH]cc(CCN=C(S)NCCc3ccccc3)c2c1
InChIKey: ASWHNECUYSRBIM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.49, ALogP 3.84, HBA 2, HBD 3, PSA 49.41, QED 0.34
Compound (SMILES): COCc1cc([S+]([O-])c2ccc(Cl)cc2)nc(C)n1
InChIKey: ADJIMOHBRADXIH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 296.78, ALogP 2.75, HBA 4, HBD 0, PSA 58.07, QED 0.64
Compound (SMILES): CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CCC[C@@H](N)C(=O)[O-])[C@@H]2SC1.[Zn+2]
InChIKey: TVMXJQZBKOMFQK-MSAFIAOKSA-L
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.42, ALogP -1.13, HBA 8, HBD 4, PSA 176.33, QED 0.27
Compound (SMILES): CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccc(O)cc3)C2SC1
InChIKey: BOEGTKLJZSQCCD-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 363.4, ALogP 0.15, HBA 6, HBD 4, PSA 132.96, QED 0.56
Compound (SMILES): Cc1ccccc1OCc1nc(-c2ccccc2)no1
InChIKey: TXLKCBKTDQGTRD-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 266.3, ALogP 3.62, HBA 4, HBD 0, PSA 48.15, QED 0.72
Compound (SMILES): Cc1ccc(SC(C)c2nc(-c3ccncc3)no2)cc1
InChIKey: NPUKLOWPYVOFFO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 297.38, ALogP 4.29, HBA 5, HBD 0, PSA 51.81, QED 0.67
Compound (SMILES): Cc1ccc(OCCOc2cccc(Br)c2)c([N+](=O)[O-])n1
InChIKey: GPSKPNREESJYPG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 353.17, ALogP 3.52, HBA 5, HBD 0, PSA 74.49, QED 0.45
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3ccccc3)cc2)nc2cc3ccccc3cc12
InChIKey: UKUYQFXKQFWUJO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 375.43, ALogP 6.42, HBA 2, HBD 1, PSA 50.19, QED 0.37
Compound (SMILES): CCN(CC)CCCN(C(C)=O)c1nc(-c2cc(OC)ccc2OC)cs1.Cl
InChIKey: FOOBDHJHSVCNEA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 391.54, ALogP 3.91, HBA 6, HBD 0, PSA 54.9, QED 0.61
Compound (SMILES): COc1cc(CNCCc2c[nH]c3ccccc23)ccc1OCc1ccc(F)cc1.Cl
InChIKey: QMIVYGDAVZLDBN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 404.49, ALogP 5.23, HBA 3, HBD 2, PSA 46.28, QED 0.38
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3cccn4c(=O)c5c(C)c(C)sc5nc34)CC2)c1C
InChIKey: IZABGOMGYXOPTG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 446.58, ALogP 4.11, HBA 6, HBD 0, PSA 57.92, QED 0.47
Compound (SMILES): O=c1[nH]c2ccccc2c(=O)n1Cc1ccccc1
InChIKey: NIFRUOQEJBOLBI-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 252.27, ALogP 1.74, HBA 3, HBD 1, PSA 54.86, QED 0.75
Compound (SMILES): COC(=O)c1c(NC(=O)c2c(C)noc2C)sc2c1CCCCCC2
InChIKey: KEVOLNUSCLHXGD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 362.45, ALogP 4.05, HBA 6, HBD 1, PSA 81.43, QED 0.83
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)C1N=Nc1ccccc1
InChIKey: XCKGFJPFEHHHQA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 278.31, ALogP 3.56, HBA 4, HBD 0, PSA 57.39, QED 0.79
Compound (SMILES): COC(=O)C1=C(c2ccccc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccccc1Cl
InChIKey: DNZABSXHTDRSQA-BKMJKUGQSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 547.05, ALogP 5.87, HBA 5, HBD 1, PSA 77.1, QED 0.27
Compound (SMILES): CC(CCC(C)C(C)(C)C)[C@@H]1CC[C@H]2C3C[C@H](OS(O)(=S)=S)[C@H]4C[C@H](OS(O)(=S)=S)[C@@H](OS(O)(=S)=S)C[C@]4(C)[C@H]3CC[C@]12C.Nc1ncc[nH]1
InChIKey: FCISAPOTRKLQGS-BWWYLJGPSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 868.43
Compound (SMILES): COC(=O)c1ccccc1N=C(S)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(C)ccc2nc1O
InChIKey: JEPRCTSVMYRURE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 515.59, ALogP 5.38, HBA 7, HBD 2, PSA 93.48, QED 0.15
Compound (SMILES): Cc1cccc(Nc2nnc(SCC(=O)Nc3ccc(C(=O)O)cc3)s2)c1
InChIKey: LFEVDFNYMWKMJP-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 400.49, ALogP 4.02, HBA 7, HBD 3, PSA 104.21, QED 0.51
Compound (SMILES): Cc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)NCc4c(C)nn(C)c4C)c(Cl)c3N2)cc1
InChIKey: WQMGLGQHVOXFEU-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 480.92, ALogP 4.79, HBA 6, HBD 2, PSA 76.77, QED 0.56
Compound (SMILES): O=C(NCCCn1ccnc1)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIKey: YWHQYJNDMHIWAA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 389.43, ALogP 3.7, HBA 5, HBD 1, PSA 64.74, QED 0.49
Compound (SMILES): O=C(Nc1ccccc1N(C(=O)c1ccco1)S(=O)(=O)c1cccs1)c1ccco1
InChIKey: XAFWCQBHNZOCOI-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 442.47, ALogP 4.22, HBA 7, HBD 1, PSA 109.83, QED 0.48
Compound (SMILES): O=c1cc(N2CCc3ccccc3C2)[nH]c(=O)n1C1CCCCC1
InChIKey: OMNCUUCOPOMDBB-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 325.41, ALogP 2.6, HBA 4, HBD 1, PSA 58.1, QED 0.92
Compound (SMILES): COc1ccc(OC)c2c1CCC2=O
InChIKey: MSGQVFMAKBIPNF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 192.21, ALogP 1.83, HBA 3, HBD 0, PSA 35.53, QED 0.72
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2cccs2)cn1)c1ccco1
InChIKey: NMCUOQSDFBGTMF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 313.34, ALogP 3.24, HBA 5, HBD 2, PSA 84.23, QED 0.77
Compound (SMILES): CCC(=O)NC(C)c1cc(Cl)c2cccnc2c1O
InChIKey: RMKDWFYBJLZQBD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of human platelet-type N-terminally His6-tagged 12-lipoxygenase assessed as conjugated diene product formation using arachidonic acid by UV-vis spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 278.74, ALogP 3.18, HBA 3, HBD 2, PSA 62.22, QED 0.91
Compound (SMILES): COc1ccc2nc(NC(=O)Cc3ccc(OC)c(S(=O)(=O)N4CCOCC4)c3)sc2c1
InChIKey: SHUSGGHHKYPGSV-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 477.56, ALogP 2.52, HBA 8, HBD 1, PSA 107.06, QED 0.56
Compound (SMILES): Cc1cc2nc3c(c(O)n2n1)CCCC3
InChIKey: RJWPUNOOSJVJEP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 203.24, ALogP 1.62, HBA 4, HBD 1, PSA 50.42, QED 0.71
Compound (SMILES): COc1ccc(-n2nnc3c(SCC(=O)Nc4ccc5c(c4)OCCO5)ncnc32)cc1
InChIKey: TZSIFVXDVRMFBI-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 450.48, ALogP 2.72, HBA 10, HBD 1, PSA 113.28, QED 0.35
Compound (SMILES): CCc1ccc(NS(=O)(=O)c2ccc3[nH]c4c(c3c2)CCCCCC4)cc1
InChIKey: RQYKDBPLUPWUAH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 382.53, ALogP 5.19, HBA 2, HBD 2, PSA 61.96, QED 0.65
Compound (SMILES): Cc1ccc2c(c1)NC(=O)C(CC(=O)NCCCN1CCc3ccccc3C1)O2
InChIKey: CUMAXSVVYSSERR-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 393.49, ALogP 2.65, HBA 4, HBD 2, PSA 70.67, QED 0.74
Compound (SMILES): Cc1c(C#N)sc2nc(-c3ccccc3)nc(N3CCCC3)c12
InChIKey: TUIIFOZBIUIFOA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 320.42, ALogP 4.14, HBA 5, HBD 0, PSA 52.81, QED 0.71
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccccn3)ccc2Cl)cc1C
InChIKey: IONLGROWVAPKLI-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 429.93, ALogP 4.08, HBA 4, HBD 2, PSA 88.16, QED 0.62
Compound (SMILES): Nc1c(Cl)cc(S(N)(=O)=O)cc1S(N)(=O)=O
InChIKey: SWTAIRDZECAFHR-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 285.73, ALogP -0.78, HBA 5, HBD 3, PSA 146.34, QED 0.61
Compound (SMILES): Cl.c1ccc2c(c1)oc1c(Nc3ccc(CN4CCOCC4)cc3)ncnc12
InChIKey: UZQJCTBHKPVLJI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 360.42, ALogP 3.95, HBA 6, HBD 1, PSA 63.42, QED 0.59
Compound (SMILES): O=C1c2n[nH]c(-c3ccccc3O)c2C(c2cccc(Cl)c2)N1Cc1ccco1
InChIKey: SUBFUFJBWSGAKT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 405.84, ALogP 4.77, HBA 4, HBD 2, PSA 82.36, QED 0.51
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COc1ncnc2ccccc12
InChIKey: HHVRJVMZPWLGQC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 452.51, ALogP 3.28, HBA 8, HBD 1, PSA 95.04, QED 0.53
Compound (SMILES): CCCCC(CC)COCCCNC=C1C(=O)NC(=S)NC1=O
InChIKey: HZGJVIYWHPTDTC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 341.48, ALogP 1.61, HBA 5, HBD 3, PSA 79.46, QED 0.23
Compound (SMILES): O=C(Oc1ccccc1C(=O)N1CCOCC1)c1ccc(Br)cc1
InChIKey: RNXQYHHPVPUAJM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 390.23, ALogP 3.14, HBA 4, HBD 0, PSA 55.84, QED 0.6
Compound (SMILES): Cc1sc2ncnc(N3CCCCC3C)c2c1C
InChIKey: BLGKFXIJYTUSTC-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 261.39, ALogP 3.69, HBA 4, HBD 0, PSA 29.02, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccc(C3C4=C(CCCC4=O)N(CCC(=O)O)C4=C3C(=O)CCC4)cc2Cl)cc1
InChIKey: UWVGIRKZUFFCOL-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 570.06, ALogP 5.3, HBA 7, HBD 1, PSA 118.05, QED 0.45
Compound (SMILES): O=[N+]([O-])c1cc(CN2CCC(O)CC2)ccc1Cl
InChIKey: XRMBICQCVHCFTM-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 270.72, ALogP 2.2, HBA 4, HBD 1, PSA 66.61, QED 0.68
Compound (SMILES): O=S(=O)(c1ccc(N=C(S)N2CCN(c3ccccc3F)CC2)cc1)N1CCOCC1
InChIKey: WXNXPXPQJASGGW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 464.59, ALogP 2.59, HBA 5, HBD 1, PSA 65.45, QED 0.43
Compound (SMILES): CC(CCc1ccccc1)NC(=O)C1CCCN(c2nnc(-n3cccc3)s2)C1
InChIKey: UEQVVSNBEWBVPW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 409.56, ALogP 3.68, HBA 6, HBD 1, PSA 63.05, QED 0.65
Compound (SMILES): O=S(=O)(Nc1ccccc1F)c1cccc(NC(S)=NCCN2CCOCC2)c1
InChIKey: QPGMBVABYSOUOX-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3G DNA Deaminase Inhibitors via a A3A counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.55, ALogP 2.66, HBA 5, HBD 3, PSA 83.03, QED 0.35
Compound (SMILES): Cc1ccc(-c2nc3ccccc3[nH]2)cc1N
InChIKey: NWYALKGHFGHBQP-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 223.28, ALogP 3.12, HBA 2, HBD 2, PSA 54.7, QED 0.62
Compound (SMILES): CCN(C1CCCCC1)S(=O)(=O)c1ccc(OC)c(C)c1
InChIKey: SQMSFMCLTUGNCL-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 311.45, ALogP 3.35, HBA 3, HBD 0, PSA 46.61, QED 0.84
Compound (SMILES): Cc1cc(C2=NN=C(NC3CC3)SC2)c(C)n1-c1ccccc1F
InChIKey: XYQOHLSKJGPUEZ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 342.44, ALogP 3.79, HBA 5, HBD 1, PSA 41.68, QED 0.92
Compound (SMILES): CCc1cccc(CC)c1-n1c(S)nnc1-c1cccnc1
InChIKey: OVERFFTYHTZZPI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 310.43, ALogP 3.74, HBA 5, HBD 1, PSA 43.6, QED 0.75
Compound (SMILES): CCCCn1c(NC(=O)c2ccccc2)c(C#N)c2nc3ccccc3nc21
InChIKey: MLKSWZRNCAMRQC-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 369.43, ALogP 4.51, HBA 5, HBD 1, PSA 83.6, QED 0.56
Compound (SMILES): O=C(c1cccc2ccccc12)C1CCCN(C(=O)CCN2CCCO2)C1
InChIKey: ZJKPNZNQEODSDW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 366.46, ALogP 3.29, HBA 4, HBD 0, PSA 49.85, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)c2cn(CCC#N)nc2-c2ccc3c(c2)OCCO3)c([N+](=O)[O-])c1
InChIKey: HGQGBYVJRBYIQF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 433.42, ALogP 3.7, HBA 8, HBD 1, PSA 132.31, QED 0.46
Compound (SMILES): CC(=O)OCc1c(C(F)(F)F)nn(C)c1Sc1ccccc1
InChIKey: HPIQINNANNSXMO-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 330.33, ALogP 3.65, HBA 5, HBD 0, PSA 44.12, QED 0.8
Compound (SMILES): O=C(COc1cccc2cccnc12)Nc1nccs1
InChIKey: JICAMEALEYUCQC-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 285.33, ALogP 2.71, HBA 5, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): COc1nc(C#N)nc(N(C)C)n1
InChIKey: KKZUHTMZIMPXEU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 179.18, ALogP -0.18, HBA 6, HBD 0, PSA 74.93, QED 0.63
Compound (SMILES): Cc1cc(-c2csc(N)n2)c(C)n1Cc1ccco1
InChIKey: POACZSMWWHXKLS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 273.36, ALogP 3.45, HBA 5, HBD 1, PSA 56.98, QED 0.79
Compound (SMILES): CN(Cc1ccccc1)c1nc(N)c([N+](=O)[O-])c(NCc2ccccc2)n1
InChIKey: WRJNPNNNXDKGIT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 364.41, ALogP 3.22, HBA 7, HBD 2, PSA 110.21, QED 0.49
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(OCC(=O)N3CCOCC3)cc2)cc1OC
InChIKey: KEXNAAOBDYAFFS-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 415.45, ALogP 2.59, HBA 6, HBD 2, PSA 98.36, QED 0.72
Compound (SMILES): CC(=O)N1CCc2c(sc(NC(=O)c3ccc4c(c3)OCCO4)c2C#N)C1
InChIKey: JFIBHQGNGGRJNY-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 383.43, ALogP 2.55, HBA 6, HBD 1, PSA 91.66, QED 0.86
Compound (SMILES): NC(=NOC(=O)CCC1CCCC1)c1ccc([N+](=O)[O-])cc1
InChIKey: LLNUVHJGJJANEG-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 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 305.33, ALogP 2.73, HBA 5, HBD 1, PSA 107.82, QED 0.29
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CN(C(=O)CN1CCN(c2ccccc2F)CC1)CC3
InChIKey: XTBXCJZHZCZVBU-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 406.51, ALogP 3.32, HBA 3, HBD 1, PSA 42.58, QED 0.73
Compound (SMILES): c1ccc(-n2ncc3c(N4CCCC4)ncnc32)cc1
InChIKey: WEJJRNICTUHRID-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 265.32, ALogP 2.42, HBA 5, HBD 0, PSA 46.84, QED 0.71
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2O)cc1
InChIKey: FGUKIVFXUXQJMK-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 434.47, ALogP 1.84, HBA 7, HBD 2, PSA 122.24, QED 0.67
Compound (SMILES): O=C(c1ccco1)N1CCC2(CCCN(c3ccccc3)C2)CC1
InChIKey: DJTGDJMJXGVIEP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.42, ALogP 3.8, HBA 3, HBD 0, PSA 36.69, QED 0.84
Compound (SMILES): COc1ccccc1NC(=O)/C=C\c1ccco1
InChIKey: DSLKZOZKZHXIRE-HJWRWDBZSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 243.26, ALogP 2.94, HBA 3, HBD 1, PSA 51.47, QED 0.84
Compound (SMILES): N#Cc1c(NC(=O)c2cnn3cccnc23)sc2c1CCCC2
InChIKey: XIFWNEBPPNZTCU-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 323.38, ALogP 2.79, HBA 6, HBD 1, PSA 83.08, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)O)Cc2ccco2)cc1
InChIKey: CXRHKIFNOLZTIZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 309.34, ALogP 1.86, HBA 4, HBD 1, PSA 87.82, QED 0.88
Compound (SMILES): Cc1ccc(C(=O)Oc2ccc3c(c2)ncn3C)cc1
InChIKey: JIFYBOMBLNIYMA-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 = 39506.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 266.3, ALogP 3.1, HBA 4, HBD 0, PSA 44.12, QED 0.53
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(NC(=O)C2CCCO2)cc1
InChIKey: YAUQYLJPVWIDHL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: PubChem BioAssay. Epi-absorbance-based dose response assay for common IMP-1 and VIM-2 inhibitors: biochemical high throughput screening assay to identify inhibitors of IMP-1metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 = 47502 nM (pChEMBL 4.320000171661377)
Descriptors: MW 378.35, ALogP 4.08, HBA 3, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): CCOc1ccc2nc(NS(=O)(=O)c3ccc4c(c3)n(C)c(=O)n4C)sc2c1
InChIKey: QTUHMOVIXHCTLH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 418.5, ALogP 2.69, HBA 8, HBD 1, PSA 95.22, QED 0.54
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)N(Cc1cccnc1)Cc1ccco1
InChIKey: RWZIQOTVJDJVNI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 376.24, ALogP 5.22, HBA 3, HBD 1, PSA 58.37, QED 0.66
Compound (SMILES): COCCNc1oc(/C=C/c2ccc(F)cc2)nc1C#N
InChIKey: KKJHTCXIKNVEAY-QPJJXVBHSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 287.29, ALogP 2.91, HBA 5, HBD 1, PSA 71.08, QED 0.83
Compound (SMILES): O=C(NCc1cccs1)c1ccc(N2CCCCC2)nc1
InChIKey: LIUPHHQGXMTTEM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 301.42, ALogP 3.06, HBA 4, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): Cc1ccc(C2CN(C)C3(C(=O)Nc4ccccc43)C23COc2ccccc2C3=O)cc1
InChIKey: CYYZPJAXGZCLPS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 424.5, ALogP 4.13, HBA 4, HBD 1, PSA 58.64, QED 0.64
Compound (SMILES): CN1c2ccccc2-c2nc3ccccc3n2C1c1cccs1
InChIKey: AHIUDHPBRRINPQ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 317.42, ALogP 4.76, HBA 4, HBD 0, PSA 21.06, QED 0.5
Compound (SMILES): CCOC(=O)C(=Cc1ccc(-c2ccsc2C(=O)OC)o1)C(=O)OCC
InChIKey: NCSKTWLJWAQFHC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 378.4, ALogP 3.3, HBA 8, HBD 0, PSA 92.04, QED 0.24
Compound (SMILES): C[C@@H]1C[C@H]2[C@H]3C[C@@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]2(C)[C@@H]1C(=O)COC(=O)C(C)(C)C
InChIKey: SXYZQZLHAIHKKY-CXYYUKIZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 495.03, ALogP 4.6, HBA 5, HBD 1, PSA 80.67, QED 0.46
Compound (SMILES): CCCCOc1ccc(CNn2c(C)nc3ccccc3c2=O)cc1
InChIKey: NANQKGPOEKAZON-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 337.42, ALogP 3.63, HBA 5, HBD 1, PSA 56.15, QED 0.67
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2)C(c2ccco2)C(C#N)=C(SCC(N)=O)N1
InChIKey: FBOLOMYJXDNTTI-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 394.46, ALogP 2.83, HBA 6, HBD 3, PSA 121.15, QED 0.69
Compound (SMILES): COc1cc2c(cc1OC)C1C(=O)c3c(cc4c(c3O)C=CC(C)(C)O4)OC1CO2
InChIKey: MTTUVGLGBORPBI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 410.42, ALogP 3.71, HBA 7, HBD 1, PSA 83.45, QED 0.81
Compound (SMILES): O=C(c1cccc(F)c1)N1CCN(c2cc(N3CCCCC3)c(F)cc2[N+](=O)[O-])CC1
InChIKey: MFWLWWCUCDKAEP-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 430.46, ALogP 3.83, HBA 5, HBD 0, PSA 69.93, QED 0.54