lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1cc2cc(C(=O)Nc3ccccc3F)sc2s1
InChIKey: WHLQQOPJXRTWRO-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 305.4, ALogP 4.92, HBA 3, HBD 1, PSA 29.1, QED 0.73
Compound (SMILES): Cc1cc(C(=O)N[C@H](c2ccccc2)[C@@]2(C)C[C@@H]2[C@@H](C)C(=O)Nc2ccc3ccccc3c2)n(C)n1
InChIKey: XFQNPVRVZXSQSI-IQURWINISA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 480.61, ALogP 5.65, HBA 4, HBD 2, PSA 76.02, QED 0.36
Compound (SMILES): Cc1ccc2nc(NC(=O)CCNS(=O)(=O)c3ccc(Br)s3)sc2c1
InChIKey: SETJGDSAPABMPB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 460.4, ALogP 3.74, HBA 6, HBD 2, PSA 88.16, QED 0.59
Compound (SMILES): Cc1cc(OCC(=O)NC2CCS(=O)(=O)C2)c2c3c(c(=O)oc2c1)CCC3
InChIKey: PJUOOXGFQGNHBP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 391.45, ALogP 1.27, HBA 6, HBD 1, PSA 102.68, QED 0.79
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)N(Cc1ccccn1)Cc1ccco1)C(=O)C(C(C)C)O2
InChIKey: UPWUOCNVPLQUKN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 433.51, ALogP 3.96, HBA 5, HBD 0, PSA 75.88, QED 0.56
Compound (SMILES): CCOc1ccc(N2Cc3ncccc3C2=O)cc1
InChIKey: MZSIHQVJLSKDQP-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 254.29, ALogP 2.64, HBA 3, HBD 0, PSA 42.43, QED 0.85
Compound (SMILES): CCN1CCN(C(c2cccnc2)c2cc(Cl)c3cccnc3c2O)CC1
InChIKey: XAFSFXYJOJWLJD-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 382.9, ALogP 3.72, HBA 5, HBD 1, PSA 52.49, QED 0.74
Compound (SMILES): COc1ccc(CNC(=O)c2cccc(N(C)C)c2)cc1
InChIKey: NNAVYBDNKPZJMW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 284.36, ALogP 2.69, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)OCC(=O)NCc2ccccc2)cc1
InChIKey: KADBKDIMKHLOEK-GZTJUZNOSA-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 350.37, ALogP 2.46, HBA 5, HBD 1, PSA 88.42, QED 0.47
Compound (SMILES): Cc1cccc(S(=O)(=O)c2c(N)n(-c3ccccc3)c3nc4ccccc4nc23)c1
InChIKey: SNBKITNIKCHMEY-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 414.49, ALogP 4.3, HBA 6, HBD 1, PSA 90.87, QED 0.48
Compound (SMILES): Cc1ccc(OCCNC(=O)c2cc(-n3cnnc3)ccc2Cl)cc1C
InChIKey: UMEPNQABIIPKEI-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 370.84, ALogP 3.35, HBA 5, HBD 1, PSA 69.04, QED 0.68
Compound (SMILES): O=C(NC(NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl)c1cccc(Cl)c1
InChIKey: DNKXRGQBJQEZRL-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 437.18, ALogP 4.75, HBA 2, HBD 3, PSA 53.16, QED 0.37
Compound (SMILES): CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(C)cccn2c1C(=O)OC
InChIKey: ULLNZNLJIPJRFB-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 401.51, ALogP 2.4, HBA 7, HBD 0, PSA 98.99, QED 0.66
Compound (SMILES): COc1ccccc1-c1nc(-c2ccc(Br)cc2)no1
InChIKey: LHHCNRHXTIQIMJ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 331.17, ALogP 4.17, HBA 4, HBD 0, PSA 48.15, QED 0.72
Compound (SMILES): CCC(=O)OCCNc1nc(-c2ccccc2)nc2ccccc12.Cl
InChIKey: QUFNMVCJCFJDQQ-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 321.38, ALogP 3.66, HBA 5, HBD 1, PSA 64.11, QED 0.55
Compound (SMILES): COc1ccc2nc(N3CCOCC3)cc(C)c2c1
InChIKey: ALDXCMYZXVQBIB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 258.32, ALogP 2.39, HBA 4, HBD 0, PSA 34.59, QED 0.83
Compound (SMILES): CC[C@@H]1C=C(C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: ZDQSOHOQTUFQEM-XZQJPUKSSA-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 792.02, ALogP 4.47, HBA 12, HBD 3, PSA 178.36, QED 0.2
Compound (SMILES): Cc1ccc(C(=O)CSc2nnc(CNc3nc(-c4ccccc4)cs3)n2C)cc1
InChIKey: WVHGWRIQXAZCHU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 435.58, ALogP 4.83, HBA 8, HBD 1, PSA 72.7, QED 0.32
Compound (SMILES): CCN1CCCC1Cn1c(-c2ccccc2)nc2c(N3CCOCC3)nc(C)nc21
InChIKey: FLRFTTRLGXEWMW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 406.53, ALogP 3.12, HBA 7, HBD 0, PSA 59.31, QED 0.65
Compound (SMILES): Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3cccc(O)c3)cc12
InChIKey: VLEKUAHIZAVEHJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 349.42, ALogP 4.35, HBA 5, HBD 2, PSA 67.15, QED 0.58
Compound (SMILES): CCOC(=O)c1c(C)[nH]c2cc(Br)c(OC)cc12
InChIKey: ZHIMVEIMSXGYPB-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 312.16, ALogP 3.42, HBA 3, HBD 1, PSA 51.32, QED 0.88
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c(N)nc3cc(C)c(C)cc32)cc1
InChIKey: XLIIDMLPBLNVLH-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID1852, AID2335, AID2337, AID2483]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 315.4, ALogP 2.78, HBA 5, HBD 1, PSA 77.98, QED 0.79
Compound (SMILES): COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)N3CC(C)CC(C)C3)CC2)cc1OC
InChIKey: GIPHHNNGZZISAV-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 467.63, ALogP 2.3, HBA 5, HBD 1, PSA 88.18, QED 0.63
Compound (SMILES): Cn1cc([N+](=O)[O-])c(C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)n1
InChIKey: SXSMPLBEKNNXFG-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 363.33, ALogP 3.39, HBA 7, HBD 1, PSA 116.09, QED 0.44
Compound (SMILES): O=C1CC(N2CCC(c3nc4ccccc4o3)CC2)C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: ZXPQRKASESPIBB-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 4080 nM (pChEMBL 5.389999866485596)
Descriptors: MW 477.87, ALogP 5.01, HBA 5, HBD 0, PSA 66.65, QED 0.5
Compound (SMILES): CCN(CC)CCn1c(-c2ccccc2)nc2c(NC3CCCCC3)nc(C)nc21
InChIKey: SKMWLGRKOJSJSD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 406.58, ALogP 4.89, HBA 6, HBD 1, PSA 58.87, QED 0.58
Compound (SMILES): CC1(O)CC(=O)N(c2ccccc2)O1
InChIKey: YQKIAPVBOXASPE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 193.2, ALogP 1.06, HBA 3, HBD 1, PSA 49.77, QED 0.73
Compound (SMILES): COc1ccc2c(c1)CN([C@H](C)[C@@H]1CC[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@@]5(C)[C@H]4CC[C@]31C)CO2
InChIKey: JVEDHWWWBFCUKI-JVULLFNSSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 467.69, ALogP 6.26, HBA 4, HBD 1, PSA 41.93, QED 0.57
Compound (SMILES): O=[N+]([O-])c1cc(C2Nc3cccc4cccc(c34)N2)ccc1Cl
InChIKey: QNPAWQQYFSBQPE-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 325.76, ALogP 4.94, HBA 4, HBD 2, PSA 67.2, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)C2CC2)cc1
InChIKey: NXOFLKSZXPKUKS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 350.37, ALogP 4.04, HBA 4, HBD 2, PSA 80.57, QED 0.73
Compound (SMILES): O=C(Nc1nccs1)c1sc2cc(Cl)ccc2c1Cl
InChIKey: RMBBGYYJTMLZBI-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 329.23, ALogP 4.92, HBA 4, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): COC(=O)/C=C1\OC(c2ccccc2)=CC1=O
InChIKey: BNDXBUTZZWDWHM-WQLSENKSSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 230.22, ALogP 1.68, HBA 4, HBD 0, PSA 52.6, QED 0.57
Compound (SMILES): Sc1nc2cc(Br)c[nH]c-2n1
InChIKey: AOLQXGYCKFKIPQ-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 230.09, ALogP 1.96, HBA 3, HBD 2, PSA 41.57, QED 0.68
Compound (SMILES): COc1ccc(C(=O)c2ccc(CC#N)s2)cc1
InChIKey: IZPNLJLNKZVUKS-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 257.31, ALogP 3.05, HBA 4, HBD 0, PSA 50.09, QED 0.79
Compound (SMILES): CN1CCN(c2ccnc(-c3ccoc3)n2)CC1
InChIKey: GQLQEIRKPRDBPG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 244.3, ALogP 1.49, HBA 5, HBD 0, PSA 45.4, QED 0.8
Compound (SMILES): C[C@@H](C(=O)O)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: ONHBACUWLNRRHA-JHGBEIFQSA-N
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 367.45, ALogP 4.4, HBA 3, HBD 2, PSA 75.63, QED 0.76
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)c3ccco3)sc2c1
InChIKey: UVSPKKJKXDTKMJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 322.37, ALogP 2.55, HBA 6, HBD 1, PSA 89.27, QED 0.8
Compound (SMILES): COc1ccccc1C(=O)Nc1sc2c(c1C(=O)NCc1ccco1)CCCC2
InChIKey: MHLZECTWMLRAJA-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 410.5, ALogP 4.41, HBA 5, HBD 2, PSA 80.57, QED 0.63
Compound (SMILES): CCOc1ccc(CC2c3cc(OCC)c(OCC)cc3CCN2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OCC
InChIKey: LODJSXBABMGWNE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 593.72, ALogP 6.29, HBA 8, HBD 0, PSA 84.92, QED 0.22
Compound (SMILES): CCC1Oc2ccc(C)cc2N(Cc2cccc(C)c2)C1=O
InChIKey: NKWAPYGPOASLEV-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 295.38, ALogP 4.01, HBA 2, HBD 0, PSA 29.54, QED 0.86
Compound (SMILES): COc1cc2c(cc1NC(=O)CN(C)Cc1cccc(OC)c1OC)oc1ccccc12
InChIKey: VAXZFKLPMUHBSZ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 434.49, ALogP 4.68, HBA 6, HBD 1, PSA 73.17, QED 0.43
Compound (SMILES): COc1cccc(Cn2c(=O)cnc3cnc(N4CCN(C)CC4)nc32)c1
InChIKey: RBCMRDFTUCSOLB-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 366.43, ALogP 1, HBA 8, HBD 0, PSA 76.38, QED 0.68
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)OCO2
InChIKey: KQEDHQBKCPFYND-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 209.2, ALogP 1.98, HBA 4, HBD 1, PSA 56.79, QED 0.81
Compound (SMILES): CN(C)c1ncc2ncc(=O)n(C)c2n1
InChIKey: KUORRJBRKJMMQI-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 205.22, ALogP -0.21, HBA 6, HBD 0, PSA 63.91, QED 0.64
Compound (SMILES): Cc1nc(-c2ccccc2)cn2c1nc1ccccc12
InChIKey: OZEPKGBSALEXRT-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 259.31, ALogP 3.86, HBA 3, HBD 0, PSA 30.19, QED 0.52
Compound (SMILES): CC[C@H]1C(c2cccc(Cl)c2)=NN(c2ccccc2)[C@@H]1CO
InChIKey: OAQFSMWRYPSXIS-IAGOWNOFSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 314.82, ALogP 3.95, HBA 3, HBD 1, PSA 35.83, QED 0.93
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3cc(-c4ccc5c(c4)OCO5)nc4ccccc34)CC2)cc1
InChIKey: ZCYFZLFUQXRIQO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 479.54, ALogP 4.8, HBA 6, HBD 0, PSA 71.97, QED 0.39
Compound (SMILES): CCOc1c2ccc(C(=O)NCc3ccccc3OC)cc2nn1CC
InChIKey: ICLURCPWNHQZMI-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 353.42, ALogP 3.39, HBA 5, HBD 1, PSA 65.38, QED 0.71
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc(-n3cccc3)cc2)cc1
InChIKey: DMUZAJJOMHMRSO-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 290.37, ALogP 3.72, HBA 2, HBD 1, PSA 34.03, QED 0.78
Compound (SMILES): CC(=O)c1cccc(NC(=O)CCS(=O)(=O)c2cccc3nsnc23)c1
InChIKey: QAXUHGCRFDRJLM-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 389.46, ALogP 2.7, HBA 7, HBD 1, PSA 106.09, QED 0.65
Compound (SMILES): FC(F)Sc1ccc(NC(S)=NCc2ccccc2)cc1
InChIKey: VGWWZMKRAPIHKI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 324.42, ALogP 4.9, HBA 2, HBD 2, PSA 24.39, QED 0.35
Compound (SMILES): COc1ccc(Oc2ncc3nc(-c4ccc(F)cc4)c(=O)n(C[C@H]4CCCO4)c3n2)cc1
InChIKey: SNRWAIHELCSSPZ-LJQANCHMSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 448.45, ALogP 3.97, HBA 8, HBD 0, PSA 88.36, QED 0.44
Compound (SMILES): CCCCCc1c(C)nc(Nc2ccccc2)nc1O
InChIKey: XXTRZRAOPQYIPF-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 271.36, ALogP 3.97, HBA 4, HBD 2, PSA 58.04, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)cc1F
InChIKey: CDUYTPKHOVMDAM-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 407.49, ALogP 4.39, HBA 4, HBD 2, PSA 60.5, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CSc3nnc(C)s3)cc2)c(C)c1
InChIKey: WTLRAVAUKYXECS-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 369.52, ALogP 5.01, HBA 5, HBD 1, PSA 54.88, QED 0.64
Compound (SMILES): Cc1cccc(OC(=O)c2sc3ncn(C)c(=O)c3c2C)c1
InChIKey: JCGNCBGYDGBXJB-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 314.37, ALogP 2.83, HBA 6, HBD 0, PSA 61.19, QED 0.54
Compound (SMILES): Cc1ccc(OCC(=O)NC(=S)Nc2ccc3c4c(cccc24)CC3)cc1
InChIKey: LAJCZIGXZTWLHO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 376.48, ALogP 4.14, HBA 3, HBD 2, PSA 50.36, QED 0.67
Compound (SMILES): COc1cccc(OC)c1C(=O)OCC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: GTRPICWFCXQATN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 399.32, ALogP 3.4, HBA 6, HBD 1, PSA 83.09, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)C2(c3ccc(Cl)cc3)CCCC2)cc1
InChIKey: XLUQFRSAUXSMDU-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 371.86, ALogP 4.64, HBA 3, HBD 1, PSA 55.4, QED 0.78
Compound (SMILES): O=C(NC(=S)Nc1ccc(F)c([N+](=O)[O-])c1)c1ccccc1F
InChIKey: TYUVMPIYKFBLEE-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 337.31, ALogP 3, HBA 4, HBD 2, PSA 84.27, QED 0.51
Compound (SMILES): COC(=O)C1=CN(C2CC2)C=C(C(=O)OC)C1c1ccccc1OC
InChIKey: IHBPDBWWLZDUSV-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 343.38, ALogP 2.37, HBA 6, HBD 0, PSA 65.07, QED 0.76
Compound (SMILES): CC(C)CN1CCCC2(CCN(C(=O)Oc3ccccc3)CC2)C1
InChIKey: WTTQFMYUEOFLPL-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 330.47, ALogP 4.02, HBA 3, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): Cc1c(C(=O)Nc2nccs2)sc2nc(-c3cccs3)cc(C(F)(F)F)c12
InChIKey: QLWSKXWZAOJUAP-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 425.48, ALogP 6.06, HBA 6, HBD 1, PSA 54.88, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)c2cc(-c3ccccn3)nc3ccc(Cl)cc23)cc1
InChIKey: GXOHYVMGAJUGMV-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 452.92, ALogP 3.53, HBA 5, HBD 2, PSA 115.04, QED 0.48
Compound (SMILES): Cc1ccc(C2(C)NC(=O)N(CC(=O)NC(=O)NCCC(C)C)C2=O)cc1
InChIKey: VYAZUYOIEHFVPP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 374.44, ALogP 1.63, HBA 4, HBD 3, PSA 107.61, QED 0.66
Compound (SMILES): CN(C)Cc1c(-c2ccc(Cl)cc2)nc2ccccn12
InChIKey: MRNQMYQVAKMUSY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 285.78, ALogP 3.72, HBA 3, HBD 0, PSA 20.54, QED 0.73
Compound (SMILES): COc1cccc(CNc2cccc3cccnc23)c1O
InChIKey: PFRRBRRUZKYWLG-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 280.33, ALogP 3.56, HBA 4, HBD 2, PSA 54.38, QED 0.77
Compound (SMILES): Cc1ccccc1-c1ccc2ncnc(N3CCNCC3)c2c1
InChIKey: HRDNWHRXKKXNBK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 304.4, ALogP 3.01, HBA 4, HBD 1, PSA 41.05, QED 0.79
Compound (SMILES): Cc1cccc(N2CCN(C(=O)CCNC(=O)Cn3ccc4ccccc4c3=O)CC2)c1C
InChIKey: ZWOLUVDFGHDXLY-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 446.55, ALogP 2.47, HBA 5, HBD 1, PSA 74.65, QED 0.63
Compound (SMILES): CCc1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])o2)cc1
InChIKey: XHELVCVSNPBDJB-VQHVLOKHSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 271.27, ALogP 3.65, HBA 4, HBD 0, PSA 73.35, QED 0.36
Compound (SMILES): CC(C)(C)c1ccc(OCc2nc(-c3ccccn3)no2)c(Br)c1
InChIKey: QFEUCLCZWJRKAG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 388.27, ALogP 4.77, HBA 5, HBD 0, PSA 61.04, QED 0.64
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2)nc2cnc(N3CCNCC3)nc2n1CCc1ccccc1
InChIKey: CMOKSPODUCKDTD-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 446.94, ALogP 3.16, HBA 7, HBD 1, PSA 75.94, QED 0.51
Compound (SMILES): O=C(CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)NCc1ccc2c(c1)OCO2
InChIKey: XRYBSVLGOXABNS-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 482.95, ALogP 4.38, HBA 8, HBD 1, PSA 91.41, QED 0.37
Compound (SMILES): COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)CN1CCN(Cc2ccccc2)CC1
InChIKey: MQZVLJRSTPUSNR-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 420.51, ALogP 3.02, HBA 5, HBD 2, PSA 77.67, QED 0.6
Compound (SMILES): O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)N1CCN(c2ccccc2)CC1
InChIKey: HYEHIHFSWYPZQZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 464.62, ALogP 3.32, HBA 7, HBD 0, PSA 58.44, QED 0.43
Compound (SMILES): Cc1ccc(-c2nc3cnccn3c2Nc2c(C)cccc2C)o1
InChIKey: FOMQNMCGCQZNSS-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 = 3521 nM (pChEMBL 5.449999809265137)
Descriptors: MW 318.38, ALogP 4.66, HBA 5, HBD 1, PSA 55.36, QED 0.6
Compound (SMILES): Cc1cccc(OCc2nnc(SCc3nc(O)c4ccc(C(F)(F)F)cc4n3)o2)c1
InChIKey: HHQUFEDNFBTNMJ-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 448.43, ALogP 4.92, HBA 8, HBD 1, PSA 94.16, QED 0.42
Compound (SMILES): Cc1cc(NC(=O)Cn2nnc3sc4c(c3c2=O)CCC(C(C)(C)C)C4)no1
InChIKey: OJMFPWCWXPDZLH-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. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 401.49, ALogP 2.94, HBA 8, HBD 1, PSA 102.91, QED 0.72
Compound (SMILES): COc1ccc(CCNC(=O)CSc2ccc(-c3ccco3)nn2)cc1
InChIKey: QVRYJYZKPRVRCL-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 369.45, ALogP 3.2, HBA 6, HBD 1, PSA 77.25, QED 0.61
Compound (SMILES): Cc1cccc(CS(=O)(=O)c2ncc(Cl)c(C(=O)Nc3c(C)cccc3C)n2)c1
InChIKey: LQANTQXSGUSGAZ-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 4282 nM (pChEMBL 5.369999885559082)
Descriptors: MW 429.93, ALogP 4.28, HBA 5, HBD 1, PSA 89.02, QED 0.61
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)C(=O)NNc2ccccn2)cc1
InChIKey: JJLSADOCAFGEER-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 392.4, ALogP -0.51, HBA 7, HBD 5, PSA 158.39, QED 0.33
Compound (SMILES): CCCc1nc(NC(C)=O)c(C#N)c(-c2ccco2)c1CC
InChIKey: IBMGMBMDZRTWPV-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 297.36, ALogP 3.69, HBA 4, HBD 1, PSA 78.92, QED 0.91
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccc4c(c2)OCO4)N3)c1
InChIKey: SQXGYNYVQNBMET-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 490.44, ALogP 4.54, HBA 8, HBD 2, PSA 95.87, QED 0.54
Compound (SMILES): CCOc1ccc(-c2ccc(SC)nn2)cc1
InChIKey: HAFRFNYVRWOKPD-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 5172 nM (pChEMBL 5.289999961853027)
Descriptors: MW 246.34, ALogP 3.26, HBA 4, HBD 0, PSA 35.01, QED 0.78
Compound (SMILES): O=C(CSc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)Nc1ccccc1Cl
InChIKey: DDNMSWYZEIZUAD-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 456.96, ALogP 3.84, HBA 8, HBD 2, PSA 92.27, QED 0.52
Compound (SMILES): N#C/C(=C\c1c[nH]c2ccccc12)C(=O)Nc1ncc(Cc2ccc(Cl)cc2Cl)s1
InChIKey: GXPGVSDXXPCWTQ-VGOFMYFVSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 453.35, ALogP 6.07, HBA 4, HBD 2, PSA 81.57, QED 0.28
Compound (SMILES): COc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)c([N+](=O)[O-])cc1OC
InChIKey: NSFNNUVCCRPNIM-MDWZMJQESA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 397.34, ALogP 2.28, HBA 7, HBD 1, PSA 128.08, QED 0.35
Compound (SMILES): O=C(CSc1ncccn1)c1ccccc1Br
InChIKey: BEVWNSBRKILCNG-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 309.19, ALogP 3.21, HBA 4, HBD 0, PSA 42.85, QED 0.49
Compound (SMILES): O=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)Nc1nc(-c2ccc(F)cc2)cs1
InChIKey: MXYFWGWCTKOVSR-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 492.56, ALogP 4.97, HBA 9, HBD 1, PSA 98.73, QED 0.31
Compound (SMILES): CC(C)Cn1c(N)c(C(=O)NCC2CCCO2)c2nc3ccccc3nc21
InChIKey: QPHIYTASRVTYFN-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 367.45, ALogP 2.73, HBA 6, HBD 2, PSA 95.06, QED 0.72