lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1ccc(C2=Nc3cc(F)ccc3NC(c3ccncc3)=N2)cc1
InChIKey: WEPWHLKAUIJPOG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 358.42, ALogP 5.29, HBA 4, HBD 1, PSA 49.64, QED 0.69
Compound (SMILES): COc1ccc(-c2cn3cccnc3n2)cc1NC(=O)c1cccs1
InChIKey: YPFJNCWRVFMSTO-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 350.4, ALogP 3.72, HBA 6, HBD 1, PSA 68.52, QED 0.61
Compound (SMILES): COCC(=O)n1nc(-c2ccccc2)nc1NCc1ccc(F)cc1
InChIKey: PMTWFQUMCOZSKY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.36, ALogP 2.98, HBA 6, HBD 1, PSA 69.04, QED 0.75
Compound (SMILES): Fc1ccccc1-c1nnc2c3ccccc3nc(N3CCOCC3)n12
InChIKey: AATWOCQIOXWWRO-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 349.37, ALogP 2.92, HBA 6, HBD 0, PSA 55.55, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c([N+](=O)[O-])c1
InChIKey: JSTYRNLZQMDVCH-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 454.51, ALogP 2.96, HBA 8, HBD 2, PSA 148.37, QED 0.41
Compound (SMILES): O=C1CN(/N=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C([O-])=N1.[Na+]
InChIKey: KSRLIXGNPXAZHD-DFPPEFKWSA-M
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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 314.26, ALogP 1.94, HBA 6, HBD 1, PSA 121.54, QED 0.52
Compound (SMILES): CCOc1ccccc1OCCOc1ccccc1OC(C)C
InChIKey: NCKZVQLIUXCUQF-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  5520 nM (pChEMBL 5.257999897003174)
Descriptors: MW 316.4, ALogP 4.33, HBA 4, HBD 0, PSA 36.92, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)CN2CCN(CC(=O)Nc3cc(OC)cc(OC)c3)CC2)cc1
InChIKey: DKWYPXDAEDEOSL-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 442.52, ALogP 1.91, HBA 7, HBD 2, PSA 92.37, QED 0.61
Compound (SMILES): C=CCn1c(N)c(C(=O)Nc2ccccc2)c2nc3ccccc3nc21
InChIKey: QLVQQMHAPFHDSY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 343.39, ALogP 3.61, HBA 5, HBD 2, PSA 85.83, QED 0.55
Compound (SMILES): Nc1ccccc1/N=N\c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O
InChIKey: XLDBFKFFJKGSTN-HNENSFHCSA-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 439.43, ALogP 2.74, HBA 9, HBD 5, PSA 199.94, QED 0.23
Compound (SMILES): O=C(O)CNS(=O)(=O)c1ccc2nc(O)c(O)nc2c1
InChIKey: GKZUIFYTNMKFAF-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 299.26, ALogP -0.6, HBA 7, HBD 4, PSA 149.71, QED 0.58
Compound (SMILES): Nc1ccc(Oc2ccc3nc(-c4ccccc4)c(-c4ccc([N+](=O)[O-])cc4)nc3c2)cc1
InChIKey: RWRLGYYQFKUVIX-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 434.46, ALogP 6.25, HBA 6, HBD 1, PSA 104.17, QED 0.2
Compound (SMILES): CCCCC(=O)OCC(=O)c1ccc(OCC)cc1
InChIKey: DJFFYGIBLBLOQR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 264.32, ALogP 3, HBA 4, HBD 0, PSA 52.6, QED 0.53
Compound (SMILES): Br.CC(C)CC1CC(C)(c2csc(NNC(=O)c3ccccc3)n2)OC1=O
InChIKey: OZMILBMISUKVHR-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 373.48, ALogP 3.72, HBA 6, HBD 2, PSA 80.32, QED 0.6
Compound (SMILES): COc1ccc(-c2nc(C[S+]([O-])CC(=O)NCc3ccccc3)c(C)o2)cc1OC
InChIKey: JGSBSVMDCZPYQL-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 428.51, ALogP 3.23, HBA 6, HBD 1, PSA 96.65, QED 0.53
Compound (SMILES): C[N+](C)(C)C/C=C1/COCO1.[I-]
InChIKey: AJNCXPSSFAXWAG-ZYFYRQFPSA-M
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPML3 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 158.22, ALogP 0.58, HBA 2, HBD 0, PSA 18.46, QED 0.55
Compound (SMILES): CCOC(=O)CC(NC(=O)CCc1c(C)nc2ncnn2c1C)c1ccc(C)cc1
InChIKey: VMDLYNRDUCHSIL-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 409.49, ALogP 2.79, HBA 7, HBD 1, PSA 98.48, QED 0.57
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)NCCc2ccccc2)cc(OC)c1O
InChIKey: LHXCTTHZCOUQJQ-MHWRWJLKSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 352.39, ALogP 2.68, HBA 5, HBD 2, PSA 91.58, QED 0.59
Compound (SMILES): O=C(Nc1ccccn1)c1cc2cc([N+](=O)[O-])ccc2s1
InChIKey: YILNHZTYJCRLPJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 299.31, ALogP 3.46, HBA 5, HBD 1, PSA 85.13, QED 0.59
Compound (SMILES): O=C(c1c(F)cccc1F)N1CCCC(c2nc(-c3ccc(F)cc3)no2)C1
InChIKey: CUMTUWZBGRAQNP-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 387.36, ALogP 4.17, HBA 4, HBD 0, PSA 59.23, QED 0.68
Compound (SMILES): CCOC(=O)NC(NC(=O)OCC)C(=O)c1ccc(F)cc1
InChIKey: HBDYQTZBRXHWKA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 312.3, ALogP 1.83, HBA 5, HBD 2, PSA 93.73, QED 0.62
Compound (SMILES): CS(=O)(=O)O.c1ccc(-c2ccc3c(c2)c2c4n3CCN=C4CCC2)cc1
InChIKey: SKLOVDQNXCPFNQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 286.38, ALogP 4.45, HBA 2, HBD 0, PSA 17.29, QED 0.63
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cnn(C)c3)c3cc(Br)ccc3n2)cc1
InChIKey: BPQBRZJBEFZFPE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 435.33, ALogP 4.64, HBA 4, HBD 1, PSA 59.81, QED 0.51
Compound (SMILES): C=CCn1c(SCc2cc(=O)n3ccsc3n2)nc2cc(Cl)ccc2c1=O
InChIKey: YZWLTLGDRUCBON-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 416.92, ALogP 3.6, HBA 8, HBD 0, PSA 69.26, QED 0.28
Compound (SMILES): COC(=O)c1ccccc1NC=C1C(=O)NC(=S)NC1=O
InChIKey: FSNREAKUYXRHHT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 305.31, ALogP 0.3, HBA 6, HBD 3, PSA 96.53, QED 0.32
Compound (SMILES): C/C(=N/C1CCCCC1)c1ccccc1O
InChIKey: ZCCKPCBSASQBNL-PTNGSMBKSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 217.31, ALogP 3.53, HBA 2, HBD 1, PSA 32.59, QED 0.76
Compound (SMILES): COc1cc2cnc(Cl)nc2cc1OC
InChIKey: KIAYGSLXVNBIFE-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 224.65, ALogP 2.3, HBA 4, HBD 0, PSA 44.24, QED 0.73
Compound (SMILES): CCC(O)OC(O)CC
InChIKey: QYSXYAURTRCDJU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 134.18, ALogP 0.46, HBA 3, HBD 2, PSA 49.69, QED 0.55
Compound (SMILES): COc1cc(/C=C(/C#N)C(=O)NCc2ccccc2)cc(OC)c1OC
InChIKey: YLRBVVWSJKUZFD-SXGWCWSVSA-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 352.39, ALogP 2.94, HBA 5, HBD 1, PSA 80.58, QED 0.61
Compound (SMILES): NC(=O)c1ccccc1NC(=O)Nc1cccc2ccccc12
InChIKey: PIXLNUIQTHVYSI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 305.34, ALogP 3.58, HBA 2, HBD 3, PSA 84.22, QED 0.69
Compound (SMILES): O=C(O)C(Sc1ccc(Cl)cc1)Sc1ccc(Cl)cc1
InChIKey: USBNCBWTGNVEEO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 345.27, ALogP 5.29, HBA 3, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)CCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIKey: FIPBZZKBYGWPBE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 429.5, ALogP 2.3, HBA 7, HBD 1, PSA 99.4, QED 0.62
Compound (SMILES): COc1ccc2[nH]c3c(NCc4ccco4)ncnc3c2c1
InChIKey: NBVXPAQAUTYTPT-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 294.31, ALogP 3.32, HBA 5, HBD 2, PSA 75.97, QED 0.6
Compound (SMILES): CCCN(CCC)CC(O)Cn1cc(/C=C/C(=O)c2cccs2)c2ccccc21
InChIKey: CSTHDURPBCRABU-VAWYXSNFSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 410.58, ALogP 5.08, HBA 5, HBD 1, PSA 45.47, QED 0.35
Compound (SMILES): CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2cnccn2c1C(=O)c1ccc(Cl)cc1
InChIKey: PLHRJNKFIRFRAS-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 468.98, ALogP 3.59, HBA 7, HBD 0, PSA 102.65, QED 0.47
Compound (SMILES): CC(=O)Nc1ccc(-c2ccc3nnc(C)n3n2)cc1
InChIKey: JWXBJXUVTGHINB-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 267.29, ALogP 2.06, HBA 5, HBD 1, PSA 72.18, QED 0.77
Compound (SMILES): Cc1cc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cs1
InChIKey: NXTVCYMEVGXNHG-VMPITWQZSA-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 326.46, ALogP 3.53, HBA 3, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): c1ccc(CN2CCN(Cc3ccc4ccccc4c3)CC2)cc1
InChIKey: HIZIGRVGOMXQPT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.45, ALogP 4.16, HBA 2, HBD 0, PSA 6.48, QED 0.71
Compound (SMILES): O=C(CCSCc1ccccc1)Nc1ccc2c(c1)OCCO2
InChIKey: LGPWWFVIXWFGGF-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 329.42, ALogP 3.72, HBA 4, HBD 1, PSA 47.56, QED 0.82
Compound (SMILES): O=C(NC1(C(F)(F)F)NC(=O)N(Cc2ccccc2)C1=O)c1cccnc1
InChIKey: XIVWBRCSNZCCJC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 378.31, ALogP 1.82, HBA 4, HBD 2, PSA 91.4, QED 0.79
Compound (SMILES): OCCNc1nc(-c2cccs2)nc2ccccc12
InChIKey: OZHNAGSJLNTMCL-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 16343.3 nM (pChEMBL 4.789999961853027)
Descriptors: MW 271.35, ALogP 2.76, HBA 5, HBD 2, PSA 58.04, QED 0.77
Compound (SMILES): CC(C)CN1C(=O)/C(=C/c2ccco2)NC1=S
InChIKey: DWFKLWSUAGGBQY-POHAHGRESA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 250.32, ALogP 1.99, HBA 3, HBD 1, PSA 45.48, QED 0.66
Compound (SMILES): COc1cc(S(=O)(=O)NCCN2CCOCC2)ccc1-n1cnnn1
InChIKey: TVIZPQMTZJYKKY-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 368.42, ALogP -0.72, HBA 9, HBD 1, PSA 111.47, QED 0.68
Compound (SMILES): Cc1ccc(Cl)cc1N(Cc1ccc(C(=O)NCc2cccnc2)cc1)S(=O)(=O)c1ccccc1
InChIKey: BVMHBCVJTQOUTB-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 506.03, ALogP 5.37, HBA 4, HBD 1, PSA 79.37, QED 0.35
Compound (SMILES): O=C(c1ccco1)N1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1
InChIKey: OLJHYEOTZIEQKW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 368.84, ALogP 2.22, HBA 4, HBD 0, PSA 70.83, QED 0.83
Compound (SMILES): COc1ccc(CC2(CO)CCN(CC3=Cc4cc(Cl)ccc4OC3)CC2)cc1
InChIKey: IJFWMGUGQKMKQO-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 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 413.95, ALogP 4.44, HBA 4, HBD 1, PSA 41.93, QED 0.76
Compound (SMILES): Nc1c(C(=O)NCCc2ccccc2)nnn1Cc1ccc(Br)cc1F
InChIKey: XZXBWQMGGVLSDP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 418.27, ALogP 2.78, HBA 5, HBD 2, PSA 85.83, QED 0.64
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)NC(C)CCc1ccccc1
InChIKey: ZNKBKPZIAISPGF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 311.38, ALogP 3.36, HBA 3, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): CCOc1cc(NC(=O)c2ccccc2C)c(OCC)cc1N=C(S)Nc1ccccc1OC
InChIKey: GJWWTIGSTCUHQU-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 479.6, ALogP 6.08, HBA 5, HBD 3, PSA 81.18, QED 0.2
Compound (SMILES): COc1ccc(NC(=O)C2CCN(c3nc(C)nc4c3CCC4)CC2)cc1
InChIKey: XUOGZVOTIHEMFS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 366.46, ALogP 3.14, HBA 5, HBD 1, PSA 67.35, QED 0.9
Compound (SMILES): Cc1cccc2c1-c1sc(C(=O)NCCCN3CCc4ccccc4C3)cc1CO2
InChIKey: NYIZAIJQOVJQLS-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 418.56, ALogP 4.79, HBA 4, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): CC(C)CC(=O)N(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)oc(=O)n2C
InChIKey: REUYKZJEUWNBMY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 402.47, ALogP 2.9, HBA 6, HBD 0, PSA 89.59, QED 0.63
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)o1)Nn1cnnc1
InChIKey: WXHQBJWXYXQGOG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 302.32, ALogP 1.19, HBA 8, HBD 1, PSA 98.73, QED 0.71
Compound (SMILES): O=c1oc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)nc2ccccc12
InChIKey: NKYCUYZMJXZVPJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 372.4, ALogP 1.88, HBA 6, HBD 0, PSA 89.71, QED 0.7
Compound (SMILES): O=C(COC(=O)C1CC1)Nc1ccc(OC(F)F)cc1
InChIKey: OLTUFJRCSJYVOF-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 285.25, ALogP 2.18, HBA 4, HBD 1, PSA 64.63, QED 0.81
Compound (SMILES): COc1ccccc1OCCCn1cc(C(=O)c2ccco2)c2ccccc21
InChIKey: TYDAAHDSGUMKMK-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 375.42, ALogP 4.94, HBA 5, HBD 0, PSA 53.6, QED 0.32
Compound (SMILES): O=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O
InChIKey: ZLAKCTBRPLYECP-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 = 6262 nM (pChEMBL 5.199999809265137)
Descriptors: MW 524.99, ALogP 5.68, HBA 7, HBD 1, PSA 92.26, QED 0.2
Compound (SMILES): Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)N2CCc3ccccc3C2)c(C)o1
InChIKey: SGUSLIOBXYQFMZ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 424.52, ALogP 3.46, HBA 5, HBD 0, PSA 80.48, QED 0.63
Compound (SMILES): COc1cc(C(=O)OC2C[C@H]3CC[C@@H](C2)N3C)ccc1O
InChIKey: OZKTVDIYALBSMA-FUNVUKJBSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 291.35, ALogP 2.18, HBA 5, HBD 1, PSA 59, QED 0.87
Compound (SMILES): Cc1ccc(CSc2nc3ccc[nH]c-3n2)cc1
InChIKey: ZLFAAJPGZNLASR-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 255.35, ALogP 3.51, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): CCS(=O)(=O)NCC(c1ccco1)N1CCN(c2ccc(OC)cc2)CC1
InChIKey: VGXPVLWMANZVHD-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 393.51, ALogP 2.09, HBA 6, HBD 1, PSA 75.02, QED 0.74
Compound (SMILES): Cc1ccc(-n2nnnc2SC(C)C(=O)Nc2ccccc2-c2ccccc2)cc1
InChIKey: OAISUPQYWVYMKU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 415.52, ALogP 4.76, HBA 6, HBD 1, PSA 72.7, QED 0.46
Compound (SMILES): O=C(NNc1ccccn1)c1ccccc1CC[N+](=O)[O-]
InChIKey: AWRCUMANIORGOE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 286.29, ALogP 1.66, HBA 5, HBD 2, PSA 97.16, QED 0.62
Compound (SMILES): CC(C)c1nc2oc3c(N4CCN(C)CC4)ncnc3c2c2c1CCC2
InChIKey: DUZMPQPJLRNAEH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 351.45, ALogP 3.13, HBA 6, HBD 0, PSA 58.29, QED 0.71
Compound (SMILES): CCCC(=O)Nc1ccc(NC(=O)c2ccccc2OC)cn1
InChIKey: IBRNIRCFVVCJOQ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 313.36, ALogP 3.08, HBA 4, HBD 2, PSA 80.32, QED 0.86
Compound (SMILES): Cc1ccc(OCc2nnc(SCC(=O)c3cccs3)n2-c2ccccc2)cc1C
InChIKey: NJBJOPPKYFQSOH-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 435.57, ALogP 5.5, HBA 7, HBD 0, PSA 57.01, QED 0.27
Compound (SMILES): COc1ccc(-n2nc(C(=O)Nc3cc(OC)c(OC)c(OC)c3)c3ccccc3c2=O)c(OC)c1
InChIKey: DBQULFGXAQCRRB-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 491.5, ALogP 3.68, HBA 9, HBD 1, PSA 110.14, QED 0.4
Compound (SMILES): Cc1csc(NC(=O)CCS(=O)(=O)c2ccc(Br)cc2)n1
InChIKey: PRHDQUXPNWNOMC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 389.3, ALogP 3.02, HBA 5, HBD 1, PSA 76.13, QED 0.85
Compound (SMILES): Cc1cnc(C(=O)N2CCCC(C(=O)c3ccc(C(F)(F)F)cc3)C2)cn1
InChIKey: QOKBWBDWOUTSRP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 377.37, ALogP 3.54, HBA 4, HBD 0, PSA 63.16, QED 0.77
Compound (SMILES): NC(=O)C(c1ccc(Cl)cc1)c1ccc(Sc2ccccc2)nn1
InChIKey: LQYREYJOGBDEBY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 355.85, ALogP 3.9, HBA 4, HBD 1, PSA 68.87, QED 0.75
Compound (SMILES): COc1ccccc1N=C(S)NC1CC2CCC1C2
InChIKey: YLODUWWXUHSXKV-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 276.4, ALogP 3.39, HBA 2, HBD 2, PSA 33.62, QED 0.5
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(OC)ccc2NC(=O)c2cc(C)oc2C)cc1
InChIKey: PSSCPFLULYANCM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 430.48, ALogP 3.97, HBA 6, HBD 2, PSA 106.87, QED 0.59
Compound (SMILES): Cn1c(=O)c2c(nc(S)n2CCCc2ccccc2)n(C)c1=O
InChIKey: PLTCWTBIDCZDDZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 330.41, ALogP 1.36, HBA 7, HBD 1, PSA 61.82, QED 0.73
Compound (SMILES): S=C(NCCC(c1ccccc1)c1ccccc1)Nc1cccc(Cl)c1
InChIKey: VCGXWLPGCSGFOR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 380.94, ALogP 5.85, HBA 1, HBD 2, PSA 24.06, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3nnc(C)s3)c3ccccc32)cc1
InChIKey: KYTPHZFDELSFMQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 465.6, ALogP 4.27, HBA 7, HBD 2, PSA 88.91, QED 0.38
Compound (SMILES): COc1cccc(Cn2c(Oc3cccc(C)c3)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIKey: DYQSFYAQWXQUSB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 406.44, ALogP 2.59, HBA 8, HBD 0, PSA 80.28, QED 0.51
Compound (SMILES): CCN(CC)c1ccc(-c2c(C#N)c(N)nc(OC)c2C#N)cc1
InChIKey: ZNQJZQNOZIAORO-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 321.38, ALogP 2.93, HBA 6, HBD 1, PSA 98.96, QED 0.91
Compound (SMILES): C=C1c2ccccc2O[C@H](C(=O)OCC)[C@@H]1C1CCCCC1.CCOC(=O)C1C/C(=C\C2CCCCC2)c2ccccc2O1
InChIKey: MZEUUTLRTQXFTG-DCTXPVIKSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 600.8
Compound (SMILES): O=C(CCn1c2c(c3ccccc31)CCCC2)NNC(=O)c1ccccc1[N+](=O)[O-]
InChIKey: JYKFEXCPDSZBAH-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 406.44, ALogP 3.28, HBA 5, HBD 2, PSA 106.27, QED 0.5
Compound (SMILES): CCOC(=O)C1CCN(C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)CC1
InChIKey: OKJOCAIULRALII-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 354.32, ALogP 1.15, HBA 8, HBD 0, PSA 129.19, QED 0.42
Compound (SMILES): Cc1ccc(/C=C/C2=CC3(C)CC2(C)C(c2ccc(C)cc2)CC3=O)cc1
InChIKey: VNDABGLWEBDVEO-SDNWHVSQSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 356.51, ALogP 6.42, HBA 1, HBD 0, PSA 17.07, QED 0.62
Compound (SMILES): CCC(=O)NC(=S)Nc1ccc(NC(=O)COc2ccc(Cl)cc2Cl)cc1
InChIKey: BELGBLWDQYWWEW-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 426.33, ALogP 4.23, HBA 4, HBD 3, PSA 79.46, QED 0.6
Compound (SMILES): Cc1ccc(O)c(C(=O)c2cnn(C(=O)COc3ccc(Cl)cc3)c2)c1
InChIKey: RCNNKOQWZGQKAI-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 370.79, ALogP 3.5, HBA 6, HBD 1, PSA 81.42, QED 0.69
Compound (SMILES): Cn1c(=O)c2nc(O)cnc2n(C)c1=S
InChIKey: WULVWVCDFTYVOT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 224.25, ALogP 0.1, HBA 7, HBD 1, PSA 72.94, QED 0.64
Compound (SMILES): CCc1ccc(CN(Cc2c[nH]nc2-c2ccc(OC)cc2)C(=O)Nc2ccc(Br)cc2)cc1
InChIKey: ZFFMDRZDUKKLCJ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 519.44, ALogP 6.64, HBA 3, HBD 2, PSA 70.25, QED 0.27
Compound (SMILES): COc1ccc(-c2n[nH]c3c2cnc2cc(OC)c(OC)cc23)cc1
InChIKey: MZTMPNWHFJINHR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 335.36, ALogP 3.8, HBA 5, HBD 1, PSA 69.26, QED 0.61
Compound (SMILES): O=C1CSC(Nc2ccccc2Cl)=N1
InChIKey: WSJNVJNVVOOKGP-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 226.69, ALogP 2.38, HBA 3, HBD 1, PSA 41.46, QED 0.8
Compound (SMILES): O=C(CC1SCCNC1=O)Nc1ccc(Cl)cc1
InChIKey: PKOSTNQTHPKEQK-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Binding affinity to full length biotinylated 6His/Avi-tagged/Tev-fused human MEK1 expressed in Escherichia coli in absence of AMP-PNP by SPR assay
Measurement: Kd = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 284.77, ALogP 1.9, HBA 3, HBD 2, PSA 58.2, QED 0.89
Compound (SMILES): COc1cccc(OCC(=O)NNC(=O)c2ccc(-c3ccccc3)cc2)c1
InChIKey: NAXABKCSEHONAO-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 376.41, ALogP 3.2, HBA 4, HBD 2, PSA 76.66, QED 0.65