lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)CCOC(=O)c1cc2cc(COC)ccc2o1.CI
InChIKey: LKWCNZWKYASIAJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.37, ALogP 3.08, HBA 5, HBD 0, PSA 51.91, QED 0.7
Compound (SMILES): Cc1csc2nc(CSc3ccc(Cl)cc3)cn12
InChIKey: CTVPMMWYTLEMAW-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 294.83, ALogP 4.65, HBA 4, HBD 0, PSA 17.3, QED 0.65
Compound (SMILES): CC1(C)Cc2nc3sc4c(=O)n(CC(=O)NC(c5ccccc5)c5ccccc5)cnc4c3cc2CO1
InChIKey: XRZMVSYUKNSXCP-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 510.62, ALogP 4.76, HBA 7, HBD 1, PSA 86.11, QED 0.37
Compound (SMILES): O=C(CSc1nnc(NC(=O)c2ccc(F)cc2F)s1)NC1CCCC1
InChIKey: XPWFEMJGQBGTLD-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 398.46, ALogP 3.22, HBA 6, HBD 2, PSA 83.98, QED 0.58
Compound (SMILES): COc1ccc(/C=C2/SC(=S)N(c3ccc(S(=O)(=O)Nc4nccs4)cc3)C2=O)cc1
InChIKey: KGQKTBJTMCIXBV-SFQUDFHCSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 489.63, ALogP 4.36, HBA 8, HBD 1, PSA 88.6, QED 0.41
Compound (SMILES): CCN(C(=O)c1ccc(C(C)(C)C)cc1)c1nnc(Cn2nnc3ccccc32)s1
InChIKey: NEVNMBCJTHZTBS-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 420.54, ALogP 4.3, HBA 7, HBD 0, PSA 76.8, QED 0.48
Compound (SMILES): CC(=O)Nc1cc(C(F)(F)F)ccc1Oc1cccc(Br)c1
InChIKey: LVHDMTIVFYFVJJ-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.16, ALogP 5.22, HBA 2, HBD 1, PSA 38.33, QED 0.8
Compound (SMILES): COC(=O)c1ccc(Sc2nnnn2-c2ccccc2)c([N+](=O)[O-])c1
InChIKey: JHIIXCVQYBYCNN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 357.35, ALogP 2.51, HBA 9, HBD 0, PSA 113.04, QED 0.39
Compound (SMILES): N#C/C(=C/c1ccc(Br)s1)C(=O)NCCc1c[nH]c2ccccc12
InChIKey: KUXITQQZTZNMKC-LCYFTJDESA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 400.3, ALogP 4.26, HBA 3, HBD 2, PSA 68.68, QED 0.5
Compound (SMILES): O=C(NCc1ccccc1)c1cc2ccc(O)cc2oc1=O
InChIKey: UHTZLPCUVMTDER-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 295.29, ALogP 2.43, HBA 4, HBD 2, PSA 79.54, QED 0.73
Compound (SMILES): O=C(CSc1n[nH]c2c3ccccc3nc-2n1)Nc1ccc2c(c1)OCO2
InChIKey: COJMDINOLOOKGF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 379.4, ALogP 2.92, HBA 7, HBD 2, PSA 102.02, QED 0.53
Compound (SMILES): CCCCCn1c(=O)c(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(O)c2ccccc21
InChIKey: HWUIPHCBRQKSOT-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 460.53, ALogP 3.95, HBA 7, HBD 2, PSA 98.26, QED 0.41
Compound (SMILES): COc1ccc(NC(=S)N(CCCN2CCOCC2)C(C)c2cc3cccc(OC)c3o2)cc1
InChIKey: CVXMEOYFWXHOFV-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 483.63, ALogP 4.93, HBA 6, HBD 1, PSA 59.34, QED 0.43
Compound (SMILES): O=C(c1cc(-c2ccccn2)nc2c(Cl)cccc12)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: FAOJSLLJJGUASI-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 492.99, ALogP 4.1, HBA 5, HBD 0, PSA 83.47, QED 0.43
Compound (SMILES): Cc1ccc2nc(O)cc(C(=O)OCC(=O)c3ccccc3)c2c1
InChIKey: QARVEKZNRWLUES-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of LYP via a fluorescence intensity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2126]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 321.33, ALogP 3.29, HBA 5, HBD 1, PSA 76.49, QED 0.59
Compound (SMILES): CC(C)c1cc(O)n2nc(N)nc2n1
InChIKey: LQAWPAVTLGYJSB-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 193.21, ALogP 0.54, HBA 6, HBD 2, PSA 89.33, QED 0.69
Compound (SMILES): O=C1c2oc3ccccc3c(=O)c2C(c2cccs2)N1CCCN1CCOCC1
InChIKey: ZLOYSAQLVOZAJG-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 410.5, ALogP 3.12, HBA 6, HBD 0, PSA 62.99, QED 0.65
Compound (SMILES): COc1ccc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2ccc(C)cc2)cc1
InChIKey: LECMBOBJABEQBY-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 408.38, ALogP 3.11, HBA 4, HBD 3, PSA 87.66, QED 0.68
Compound (SMILES): CN1CCC(N(C)CC(=O)Nc2ccc3c(c2)OC(F)(F)O3)CC1.O=C(O)C(=O)O
InChIKey: KTCKETKGWYUDIQ-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 341.36, ALogP 1.97, HBA 5, HBD 1, PSA 54.04, QED 0.91
Compound (SMILES): CC(C)(O)C#Cc1ccc([C@@H]2C[C@H]3CN(c4ccccc4)C(=O)[C@]34CCCN24)s1
InChIKey: NSSZHYMBVCAELN-REIDKSKDSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 406.55, ALogP 3.81, HBA 4, HBD 1, PSA 43.78, QED 0.77
Compound (SMILES): Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2C(C)C)c1
InChIKey: YLYKHMPMJRLQQV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 311.39, ALogP 2.6, HBA 5, HBD 0, PSA 48.93, QED 0.73
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)/C=C/c2ccco2)c1
InChIKey: RVEGSBWBBUDVIZ-DHZHZOJOSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 378.45, ALogP 2.97, HBA 5, HBD 1, PSA 88.85, QED 0.71
Compound (SMILES): CC(Nc1cc(N2CCOCC2)ccc1[N+](=O)[O-])c1ccccc1
InChIKey: JNJQPGQRNYZXRG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 327.38, ALogP 3.6, HBA 5, HBD 1, PSA 67.64, QED 0.67
Compound (SMILES): CC(=O)Oc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3[C@@H]3C=CC=NN32)cc1
InChIKey: ODRSGVPAKCIRNW-MYGLTJDJSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 443.46, ALogP 2.52, HBA 7, HBD 0, PSA 96.35, QED 0.31
Compound (SMILES): CCOC(=O)CCc1c(C)c2ccc(OC(C)C(=O)OCC)c(C)c2oc1=O
InChIKey: POBSUTVGMZTSKH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.43, ALogP 3.24, HBA 7, HBD 0, PSA 92.04, QED 0.5
Compound (SMILES): NC(=S)Cc1nc(-c2ccc(Cl)cc2)cs1
InChIKey: XVCRXJQJSLVXCU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 268.79, ALogP 3.29, HBA 3, HBD 1, PSA 38.91, QED 0.87
Compound (SMILES): COc1ccccc1NCCC(=O)OCC(=O)NC1CCCC(C)C1C
InChIKey: WVYFKIUQDUFWCQ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 362.47, ALogP 2.98, HBA 5, HBD 2, PSA 76.66, QED 0.7
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)c1c(ccc3ncccc13)NC2c1cccs1
InChIKey: HLKVWOSDISGZTF-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 360.48, ALogP 5.61, HBA 4, HBD 1, PSA 41.99, QED 0.61
Compound (SMILES): COC(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(=O)cc1Sc1ccccn1
InChIKey: WVMFIOHOWOXAJB-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 407.37, ALogP 3.58, HBA 7, HBD 0, PSA 74.08, QED 0.62
Compound (SMILES): CCOc1ccc(C(C)N=C(S)NC2CCCCC2)cc1OCC
InChIKey: XEWHYZLUJBINKU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 350.53, ALogP 4.75, HBA 3, HBD 2, PSA 42.85, QED 0.42
Compound (SMILES): Cc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1cccc2ccccc12
InChIKey: QVLIYNSQQGNFMG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 453.59, ALogP 6.55, HBA 4, HBD 2, PSA 54.02, QED 0.3
Compound (SMILES): CC/C(NC1CC1)=C1/C(=O)NC(=O)N(C2CCCCC2)C1=O
InChIKey: ZCMVEWJQSLFRDY-OUKQBFOZSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 305.38, ALogP 1.81, HBA 4, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): O=C(CN1CCOCC1)Nc1ccc(NC(=O)CN2CCOCC2)c(Cl)c1
InChIKey: GVDCJRSHGFLARB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 396.88, ALogP 0.88, HBA 6, HBD 2, PSA 83.14, QED 0.74
Compound (SMILES): Cc1nnc(NC(=O)CSc2nc(O)c3c[nH]nc3n2)s1
InChIKey: TYJGEKQHBVKIAD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 323.36, ALogP 0.95, HBA 9, HBD 3, PSA 129.57, QED 0.48
Compound (SMILES): CNc1nc(OC)nc(N(C#N)CN2C(=O)c3ccccc3S2(=O)=O)n1
InChIKey: VSMPTWBKRQQDQO-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 23404 nM (pChEMBL 4.630000114440918)
Descriptors: MW 375.37, ALogP 0.01, HBA 10, HBD 1, PSA 141.41, QED 0.56
Compound (SMILES): Cc1ccccc1-n1c(CSC(=N)N)nc2ccccc2c1=O.Cl
InChIKey: SDHMDOACRMXRFT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.41, ALogP 2.82, HBA 5, HBD 2, PSA 84.76, QED 0.57
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCC(=O)N3CCC(C)CC3)cc12
InChIKey: DDDJSEDGKUBWOB-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 415.49, ALogP 3.95, HBA 6, HBD 0, PSA 64.43, QED 0.61
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCC(=O)Nc3ccccn3)c3ccccc3c2=O)cc1
InChIKey: RSRDJVIBWQOJDL-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 429.44, ALogP 2.16, HBA 7, HBD 2, PSA 115.21, QED 0.49
Compound (SMILES): CCCOP(=O)(c1ccc(N(C)C)cc1)C(Nc1ccccc1)c1ccc(N(C)C)cc1
InChIKey: TUXNHFUXZNQYFF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 451.55, ALogP 5.96, HBA 5, HBD 1, PSA 44.81, QED 0.39
Compound (SMILES): CCOCc1nnc(NC(=O)CCc2ccccc2)s1
InChIKey: YSPMOBGXDMSYBI-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 291.38, ALogP 2.65, HBA 5, HBD 1, PSA 64.11, QED 0.85
Compound (SMILES): O=S(=O)(NC1CCCC1)c1ccccc1Cl
InChIKey: MILFKRBAENCAEW-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 259.76, ALogP 2.56, HBA 2, HBD 1, PSA 46.17, QED 0.91
Compound (SMILES): O=C(O)c1ccc(Cl)cc1NC(=O)C1CCCO1
InChIKey: PTHGOTKNHHIFDS-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. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 269.68, ALogP 2.16, HBA 3, HBD 2, PSA 75.63, QED 0.88
Compound (SMILES): CN(C)c1ccc(CN2CC=C(c3ccc(F)cc3)CC2)cc1
InChIKey: HABUIDXNHNAISV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 310.42, ALogP 4.18, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): CCCc1nc2oc(C(=O)c3ccccc3)c(N)c2c2c1COC(C)(C)C2
InChIKey: ABENXYIRKLNIOP-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 364.45, ALogP 4.44, HBA 5, HBD 1, PSA 78.35, QED 0.69
Compound (SMILES): COc1cc(NC(=O)Cc2ccc(Cl)cc2)ccc1NC(=O)c1ccco1
InChIKey: OKJUGCPAZZNJLD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 384.82, ALogP 4.38, HBA 4, HBD 2, PSA 80.57, QED 0.66
Compound (SMILES): CCCNC(=O)c1c(N)n(CC2CCCO2)c2nc3ccccc3nc12
InChIKey: YVLXJJPFNLPGOS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 353.43, ALogP 2.49, HBA 6, HBD 2, PSA 95.06, QED 0.73
Compound (SMILES): Cc1cc(Cl)c(S(=O)(=O)NCC2CCCO2)cc1OCC(=O)NC1CCCCC1
InChIKey: DMORMVRLLXPVOL-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 444.98, ALogP 2.93, HBA 5, HBD 2, PSA 93.73, QED 0.64
Compound (SMILES): Cc1cc(C)cc(OCC(=O)NC2CCCc3ccccc32)c1
InChIKey: FQOAJFBSBGQWNM-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 309.41, ALogP 3.88, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): CCc1nnc(S)n1N=C1CCC(C)CC1
InChIKey: HHVNZFWEBYZGLJ-ZROIWOOFSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 238.36, ALogP 2.54, HBA 5, HBD 1, PSA 43.07, QED 0.8
Compound (SMILES): CCCOc1ccc(N2C(=O)CC(N3CCOCC3)C2=O)cc1
InChIKey: ZQTVPWAKQBPUDI-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 318.37, ALogP 1.44, HBA 5, HBD 0, PSA 59.08, QED 0.77
Compound (SMILES): CC(C)CC(=O)N1CCN(c2ccc([N+](=O)[O-])c(NC(C)c3ccccc3)c2)CC1
InChIKey: SXXZOEIIAUFTSI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 410.52, ALogP 4.46, HBA 5, HBD 1, PSA 78.72, QED 0.54
Compound (SMILES): COC(=O)c1ccc(CSc2nc3cc(Cl)ccc3o2)cc1
InChIKey: BHQAJSGZFHSSJY-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 333.8, ALogP 4.56, HBA 5, HBD 0, PSA 52.33, QED 0.52
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)NCCOC(=O)Nc2sc(=S)n(C)c2C)c1
InChIKey: WYGAGHAVIDWXPU-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 415.56, ALogP 3.27, HBA 7, HBD 2, PSA 89.43, QED 0.56
Compound (SMILES): O=C1C(Cc2ccccc2)C(c2ccccc2)N1c1ccccc1
InChIKey: OAJDVBJWASMZHT-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 313.4, ALogP 4.63, HBA 1, HBD 0, PSA 20.31, QED 0.64
Compound (SMILES): COc1ccc2nc(O)c(CN(CCCN(C)C)C(=O)Nc3ccc(F)cc3)cc2c1
InChIKey: BRCYHVMNAQBSJX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 426.49, ALogP 4.07, HBA 5, HBD 2, PSA 77.93, QED 0.57
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(N)cc3)nc(N)c2C#N)cc1OC
InChIKey: YEGDJFAAAMWXCR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 346.39, ALogP 3.47, HBA 6, HBD 2, PSA 107.18, QED 0.7
Compound (SMILES): CC1(C)Cc2ccccc2-c2nc(S)nc(O)c21
InChIKey: XMYDQZMDMBKIEW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 258.35, ALogP 2.97, HBA 4, HBD 2, PSA 46.01, QED 0.56
Compound (SMILES): Cc1nn(C(C)C)c(C)c1CN1CCC(C(=O)Nc2cccc(-c3cccc(F)c3)c2)CC1
InChIKey: QYVJNOLAQFWVNH-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 56600 nM (pChEMBL 4.25)
Descriptors: MW 448.59, ALogP 5.74, HBA 4, HBD 1, PSA 50.16, QED 0.52
Compound (SMILES): O=C(Cc1ncon1)Nc1ccc(F)c(F)c1F
InChIKey: XMUVBCRJUTWCJJ-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 257.17, ALogP 1.67, HBA 4, HBD 1, PSA 68.02, QED 0.85
Compound (SMILES): COc1ccc(OCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1
InChIKey: CAWNGUOMOKAJSA-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 395.84, ALogP 4.6, HBA 4, HBD 1, PSA 64.63, QED 0.59
Compound (SMILES): COc1cc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2cc(C)on2)cc(Br)c1O
InChIKey: CJDXMEZNQPGKSA-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: PubChem BioAssay. Dose Response Assay for Formylpeptide Receptor (FPR) Ligands and Dose Response Counter-Screen Assay for Formylpeptide-Like-1 (FPRL1) Ligands.   (Class of assay: confirmatory) 
Measurement: Ki = 47700 nM (pChEMBL 4.320000171661377)
Descriptors: MW 475.25, ALogP 3.84, HBA 8, HBD 2, PSA 126.24, QED 0.53
Compound (SMILES): Nc1nonc1-c1noc(CCCN2C(=O)c3ccccc3C2=O)n1
InChIKey: XFNHYYFVELFPNF-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 340.3, ALogP 0.93, HBA 9, HBD 1, PSA 141.24, QED 0.67
Compound (SMILES): CC(O)CNc1ncnc2cc(-c3ccc(F)cc3)sc12
InChIKey: ZSLFRTRHWPFIIR-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 303.36, ALogP 3.29, HBA 5, HBD 2, PSA 58.04, QED 0.78
Compound (SMILES): Cc1cc(C)n(-c2ccc(C(=O)N3CCC(CO)(Cc4ccccc4)CC3)cc2)n1
InChIKey: ZDRAGGKZUHQBNC-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 403.53, ALogP 3.95, HBA 4, HBD 1, PSA 58.36, QED 0.7
Compound (SMILES): Oc1ccc(CN2CCC(Cc3ccccc3)CC2)c2cccnc12
InChIKey: OSUYXBHXTKKQEJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 332.45, ALogP 4.4, HBA 3, HBD 1, PSA 36.36, QED 0.77
Compound (SMILES): Nn1c(SCc2cccc3ccccc23)nnc1-c1ccco1
InChIKey: WQDWGCFECWBRRJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 322.39, ALogP 3.7, HBA 6, HBD 1, PSA 69.87, QED 0.46
Compound (SMILES): CCOC(=O)C(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1C/C=C(/C)Cl
InChIKey: IUINHBVNCSGIEX-VURMDHGXSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 386.86, ALogP 1.61, HBA 8, HBD 1, PSA 98.98, QED 0.6
Compound (SMILES): O=C(c1ccc2c(c1)N(Cc1ccccc1)C(=O)CS2)N1CCOCC1
InChIKey: DPHSVNDBIJMJLQ-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 368.46, ALogP 2.8, HBA 4, HBD 0, PSA 49.85, QED 0.84
Compound (SMILES): O=[N+]([O-])c1c(NCc2ccccc2)cc(N2CCc3ccccc3C2)c2nonc12
InChIKey: RIXFSDJJWDSIGB-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 401.43, ALogP 4.31, HBA 7, HBD 1, PSA 97.33, QED 0.39
Compound (SMILES): O=C(Nc1ccc(OC(=O)c2ccccc2)c(-c2nc3ccccc3s2)c1)c1ccccc1
InChIKey: VVDQEWYMZIZMDY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 450.52, ALogP 6.43, HBA 5, HBD 1, PSA 68.29, QED 0.25
Compound (SMILES): O=C(c1cc([N+](=O)[O-])ccc1Cl)N1c2ccccc2Sc2ccccc21
InChIKey: SKQULWSJQFDQMH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 382.83, ALogP 5.69, HBA 4, HBD 0, PSA 63.45, QED 0.42
Compound (SMILES): CCc1ccccc1NC(=O)/C(=C/c1ccccc1)c1ccccc1
InChIKey: ZCRQJLNQRPFHPO-HEHNFIMWSA-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 327.43, ALogP 5.43, HBA 1, HBD 1, PSA 29.1, QED 0.49
Compound (SMILES): COc1ccc(-c2csc3nc(-c4cccnc4)nc(Cl)c23)cc1OC
InChIKey: YIQWXHJHNHBKHB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 383.86, ALogP 5.09, HBA 6, HBD 0, PSA 57.13, QED 0.46
Compound (SMILES): COC(=O)C1C(=O)c2c([nH]c(C(=O)OC3CCCCCC3)c2C)CC1C
InChIKey: YEDPTFYLYMNUJB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 361.44, ALogP 3.37, HBA 5, HBD 1, PSA 85.46, QED 0.51
Compound (SMILES): O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCCCC3)ccc21)NC1CCCCC1
InChIKey: UTZBTVHBSJJMHL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Potentiators Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 639 (Primary screen preceding this dose response confirmation assay.)]
Measurement: EC50 = 12938.87 nM (pChEMBL 4.889999866485596)
Descriptors: MW 435.55, ALogP 2.61, HBA 6, HBD 1, PSA 101.62, QED 0.78
Compound (SMILES): O=C(CCC(=O)OCc1ccc(C(=O)Oc2ccc(Cl)cc2)cc1)Nc1ccccc1
InChIKey: NVBWLUCRSSGBOQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 437.88, ALogP 5.02, HBA 5, HBD 1, PSA 81.7, QED 0.39
Compound (SMILES): CCOc1ccc(-c2nnc3ccc(SC)nn23)cc1
InChIKey: OFUCMXPHVMKRTO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 286.36, ALogP 2.91, HBA 6, HBD 0, PSA 52.31, QED 0.69
Compound (SMILES): CCOC(=O)C1CCN(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(OCC)cc2)C3=O)CC1
InChIKey: QRJIWZHLCPUJOW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 508.53, ALogP 2.84, HBA 8, HBD 0, PSA 119.52, QED 0.39
Compound (SMILES): Cc1nc2cc(C(F)(F)F)ccc2n1C1CCN(Cc2nnnn2Cc2cccs2)CC1
InChIKey: CGXPUVMQEUGOFY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 461.52, ALogP 4.3, HBA 8, HBD 0, PSA 64.66, QED 0.44
Compound (SMILES): O=C(c1ccccc1)N1CCN(S(=O)(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)CC1
InChIKey: SHPSSEOIZOTJJR-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 485.59, ALogP 2.63, HBA 5, HBD 1, PSA 103.86, QED 0.58
Compound (SMILES): Nc1ccc(C(=O)Oc2ccc([N+](=O)[O-])cc2)c(O)c1
InChIKey: QJUMWWZGDLTZAX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 274.23, ALogP 2.1, HBA 6, HBD 2, PSA 115.69, QED 0.29
Compound (SMILES): O=C(CSc1nnc(-c2cc3ccccc3cc2O)n1Cc1ccco1)c1ccc(F)cc1
InChIKey: RQDYORNDFITGBU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 459.5, ALogP 5.56, HBA 7, HBD 1, PSA 81.15, QED 0.25
Compound (SMILES): Cc1ccc2oc(N=C(N)NC(=O)C3CC3)nc2c1
InChIKey: KTOQJKLRNXMTNW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 258.28, ALogP 1.61, HBA 4, HBD 2, PSA 93.51, QED 0.63
Compound (SMILES): COc1cccc2cc(-c3csc(NC(=O)CCC(=O)NCCCN4CCC(C)CC4)n3)c(=O)oc12
InChIKey: NHALTPWAAWRZPH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 512.63, ALogP 3.88, HBA 8, HBD 2, PSA 113.77, QED 0.31
Compound (SMILES): CCC(C)NCC(O)COCc1ccc(Cl)cc1.Cl
InChIKey: ONFWALCGDAXDFL-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 271.79, ALogP 2.61, HBA 3, HBD 2, PSA 41.49, QED 0.76
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(N=Nc2cccc(C)c2)c1C
InChIKey: BJYDIYGSEXMJJV-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 285.35, ALogP 4.53, HBA 4, HBD 1, PSA 66.81, QED 0.66
Compound (SMILES): CCn1nc(NC(=O)c2ccncc2)c2cc3cc(C)ccc3nc21
InChIKey: LCPGYLGLIXXEQG-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 331.38, ALogP 3.56, HBA 5, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): COc1ccccc1C(CC(=O)c1ccccc1)CC(=O)c1ccccc1
InChIKey: GHWBMURKXUDZMP-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 358.44, ALogP 5.32, HBA 3, HBD 0, PSA 43.37, QED 0.51
Compound (SMILES): Cc1nn(CC(=O)Nc2ccc(C(=O)N3CCCC3)cc2)c(=O)c2ccccc12
InChIKey: PBQBTLUOIIPJRW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 390.44, ALogP 2.58, HBA 5, HBD 1, PSA 84.3, QED 0.74
Compound (SMILES): COc1cccc(CNC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1
InChIKey: BOHLYWBQWGHBFU-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 403.5, ALogP 2.22, HBA 4, HBD 1, PSA 78.95, QED 0.83
Compound (SMILES): COc1ccc(OC)c(C(c2c(C)n[nH]c2O)c2c(C)n[nH]c2O)c1
InChIKey: LYGQTWNGWHPMHH-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 344.37, ALogP 2.36, HBA 6, HBD 4, PSA 116.28, QED 0.56
Compound (SMILES): C=CCc1cc(C)ccc1OCCOCCC(C(=O)OCC)C(=O)OCC
InChIKey: ZUTDRKXMDFQNDH-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 378.47, ALogP 3.25, HBA 6, HBD 0, PSA 71.06, QED 0.23
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N3CCN(c4ncccn4)CC3)c3cc(Br)ccc3n2)o1
InChIKey: OVOMQAOITSHXAG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 478.35, ALogP 4.32, HBA 6, HBD 0, PSA 75.36, QED 0.44