lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[S+]([O-])c1nc(-c2ccc(Br)cc2)cc(-c2ccccc2)c1C#N
InChIKey: GIJMFAXZRUVIID-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 397.3, ALogP 4.79, HBA 3, HBD 0, PSA 59.74, QED 0.6
Compound (SMILES): Cc1cc(C)nc(NC(S)=Nc2ccc(Br)cc2Cl)c1
InChIKey: XFWZWXXCNIKWFR-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 370.7, ALogP 5.14, HBA 2, HBD 2, PSA 37.28, QED 0.44
Compound (SMILES): O=C(O)c1cc(-c2ccc(Cl)cc2Cl)[nH]n1
InChIKey: WCZPMEQHESUUAM-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 257.08, ALogP 3.08, HBA 2, HBD 2, PSA 65.98, QED 0.87
Compound (SMILES): Cc1nn(C(C)C(=O)O)c(=O)c2c1sc1ccccc12
InChIKey: OSERJAMIDNURES-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 288.33, ALogP 2.57, HBA 5, HBD 1, PSA 72.19, QED 0.79
Compound (SMILES): Oc1cccc(Nc2ccccc2)c1
InChIKey: NDACNGSDAFKTGE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 185.23, ALogP 3.14, HBA 2, HBD 2, PSA 32.26, QED 0.75
Compound (SMILES): C=CCC(=O)OCC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: NMRFVOBIUZBAGN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 311.34, ALogP 3.54, HBA 4, HBD 1, PSA 64.63, QED 0.63
Compound (SMILES): COP(=O)(OC)c1nc(-c2cccc3ccccc23)oc1NCCc1ccccc1
InChIKey: AJXFTMAKUHHKAD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 422.42, ALogP 5.26, HBA 6, HBD 1, PSA 73.59, QED 0.39
Compound (SMILES): CC1N(C)c2cccc3cccc(c23)N1C
InChIKey: GNQYRIPUJAQCDU-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 212.3, ALogP 3.07, HBA 2, HBD 0, PSA 6.48, QED 0.66
Compound (SMILES): Cc1ccc(CN2CCSc3ccc(C(=O)N4CCN(c5ccc(Cl)cc5)CC4)cc32)cc1
InChIKey: GRZDNKQZOMKXLA-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 478.06, ALogP 5.72, HBA 4, HBD 0, PSA 26.79, QED 0.48
Compound (SMILES): Cc1cccc(N=C(S)Nc2ccc(Oc3ccccc3)cc2)n1
InChIKey: HXWRRNFFOQYTFF-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 335.43, ALogP 5.21, HBA 3, HBD 2, PSA 46.51, QED 0.39
Compound (SMILES): O=C(Oc1cccnc1)c1cccc(Cl)c1
InChIKey: DKJMMRRCBINSFH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 233.65, ALogP 2.95, HBA 3, HBD 0, PSA 39.19, QED 0.75
Compound (SMILES): Cc1cccc(C(=O)Nc2nnc(-c3cccnc3)o2)c1
InChIKey: QSBCIBKJPZZUFO-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 280.29, ALogP 2.69, HBA 5, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): O=C1CCCc2c1[nH]c1c(Br)cccc21
InChIKey: FEGZZTGHQHATDN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 264.12, ALogP 3.45, HBA 1, HBD 1, PSA 32.86, QED 0.78
Compound (SMILES): O=c1sc2ccccc2c(N2CCCCC2)c1[N+](=O)[O-]
InChIKey: XJCRKMDGSSBBFP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 15951 nM (pChEMBL 4.800000190734863)
Descriptors: MW 290.34, ALogP 3.16, HBA 5, HBD 0, PSA 63.45, QED 0.63
Compound (SMILES): O=C(Oc1ccc(-c2cnc3ccccc3n2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: PJIUDMJOSALMDN-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 405.8, ALogP 5.08, HBA 6, HBD 0, PSA 95.22, QED 0.2
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3c3cccnc3)cc2)c1
InChIKey: ZHJUSQNIRQGNAG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 435.55, ALogP 4.56, HBA 4, HBD 1, PSA 79.37, QED 0.64
Compound (SMILES): C[C@H]1CC[C@H]2C(=O)N3[C@H](c4ccc(Br)cc4)[C@@H](C)CC[C@H]3C(=O)N2[C@@H]1c1ccc(Br)cc1
InChIKey: WFMZEOAASVEOPI-ZNVGPNBVSA-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 560.33, ALogP 6.26, HBA 2, HBD 0, PSA 40.62, QED 0.44
Compound (SMILES): Cc1ccc(-c2nc3ccccc3nc2O)cc1
InChIKey: DVQBUXHDDXOCOP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 236.27, ALogP 3.31, HBA 3, HBD 1, PSA 46.01, QED 0.7
Compound (SMILES): CCN1CC2C3CCC(C)(O3)C2C1
InChIKey: KKVYBXVQERIFHZ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 181.28, ALogP 1.51, HBA 2, HBD 0, PSA 12.47, QED 0.61
Compound (SMILES): CCOC(=O)c1ccc(N/C=C2/CCCC(C)C2=O)cc1
InChIKey: QILOQIZGPVTJGT-KAMYIIQDSA-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 287.36, ALogP 3.55, HBA 4, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): O=C(NCC(c1cccnc1)N1CCN(c2ccccc2)CC1)Oc1ccccc1
InChIKey: VSKVKDOTEICFRN-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 402.5, ALogP 3.73, HBA 5, HBD 1, PSA 57.7, QED 0.68
Compound (SMILES): O=C(CN1C(=O)/C(=C\c2cccc(Cl)c2)Oc2ccccc21)N1CCN(c2ccccn2)CC1
InChIKey: CFNPFDMYOAKJOO-HAVVHWLPSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 474.95, ALogP 3.85, HBA 5, HBD 0, PSA 65.98, QED 0.54
Compound (SMILES): NC(=O)c1cccn(Cc2ccc(C(F)(F)F)cc2)c1=O
InChIKey: QGLHIVUHEYGNOO-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 296.25, ALogP 2.01, HBA 3, HBD 1, PSA 65.09, QED 0.94
Compound (SMILES): NC(=S)c1ccc(C(N)=S)o1
InChIKey: BAQDCFXUSBFKDB-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 186.26, ALogP 0.55, HBA 3, HBD 2, PSA 65.18, QED 0.66
Compound (SMILES): O=C1NC(=O)C(=CNC2CCN(Cc3ccccc3)CC2)C(=O)N1
InChIKey: LPRFSNUUXQBXCE-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 328.37, ALogP 0.49, HBA 5, HBD 3, PSA 90.54, QED 0.55
Compound (SMILES): Cc1cc(NC(=O)Nc2ccccc2F)ccc1Br
InChIKey: PCWHFXMSJOSOGB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 323.17, ALogP 4.54, HBA 1, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): CC(C)(C)c1ccccc1NC(=O)Cn1cnc2cc([N+](=O)[O-])ccc2c1=O
InChIKey: WXHFDQKFILQBAM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 380.4, ALogP 3.24, HBA 6, HBD 1, PSA 107.13, QED 0.55
Compound (SMILES): COc1ccc2nc3c(O)n4c(nc-3c2c1)SCC4
InChIKey: GCZJRVMQEYDZOV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 273.32, ALogP 2.36, HBA 6, HBD 1, PSA 60.17, QED 0.69
Compound (SMILES): CCOC(=O)CC(NC(=O)CCc1c(C)nc2c(-c3ccccc3)c(C)nn2c1C)c1ccc(C)cc1
InChIKey: CATOLBWSRXVHFO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 498.63, ALogP 5.37, HBA 6, HBD 1, PSA 85.59, QED 0.31
Compound (SMILES): Cc1cc(C)c2c(C(C)(C)C)nn(-c3ccccc3)c2n1
InChIKey: JMBLCWHIMMLNSH-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 = 2972 nM (pChEMBL 5.53000020980835)
Descriptors: MW 279.39, ALogP 4.33, HBA 3, HBD 0, PSA 30.71, QED 0.66
Compound (SMILES): CSc1ccc(Cl)c(C(=O)OCC(=O)NCc2ccco2)c1
InChIKey: RCZBJXPHALMMHI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.8, ALogP 3.13, HBA 5, HBD 1, PSA 68.54, QED 0.65
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1ccc(O)cc1
InChIKey: ZHGKQUXXASLVQQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) by p-nitrophenylphosphate assay
Measurement: IC50 = 71400 nM (pChEMBL 4.150000095367432)
Descriptors: MW 294.35, ALogP 4.71, HBA 3, HBD 1, PSA 50.44, QED 0.69
Compound (SMILES): COc1cc(OC)cc(C(=O)N2CCN(Cc3cccc(F)c3)CC2)c1.O=C(O)C(=O)O
InChIKey: IUUGJCFQBVTYNU-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 358.41, ALogP 2.8, HBA 4, HBD 0, PSA 42.01, QED 0.82
Compound (SMILES): CC1(C)OC2CC(=O)OC[C@@]23C1CC(=O)[C@]1(C)C3CC[C@@]2(C)C(c3ccoc3)OC(=O)C3O[C@@]321
InChIKey: KBDSLGBFQAGHBE-TZSWAVRISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 470.52, ALogP 3.14, HBA 8, HBD 0, PSA 104.57, QED 0.46
Compound (SMILES): O=C(COC(=O)CNC(=O)c1ccc(Cl)cc1)Nc1ncc(C(F)(F)F)cc1Cl
InChIKey: JNIKIQUAUWKOGU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 450.2, ALogP 3.32, HBA 5, HBD 2, PSA 97.39, QED 0.66
Compound (SMILES): O=C(Cc1c(F)cccc1Cl)Nc1ncc([N+](=O)[O-])s1
InChIKey: NXKIMXJJWOXMMH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 315.71, ALogP 3.03, HBA 5, HBD 1, PSA 85.13, QED 0.69
Compound (SMILES): O=C(CCCCCn1c(=S)[nH]c2ccc(N3CCOCC3)cc2c1=O)NCc1ccc2c(c1)OCO2
InChIKey: TXRNKHZZSWTNJC-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 510.62, ALogP 3.5, HBA 8, HBD 2, PSA 97.82, QED 0.34
Compound (SMILES): Cc1ccc(C2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)o1
InChIKey: AUKFHJUWASORBO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 426.47, ALogP 2.89, HBA 7, HBD 1, PSA 92.45, QED 0.68
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1ccc(OCC(=O)N2CCCCC2)cc1
InChIKey: BFRIUDDJWSNAFI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 388.49, ALogP 3.19, HBA 4, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): O=C(CSc1nncs1)NC(=O)Nc1ccc2c(c1)OCCO2
InChIKey: ZGUBPYSVACKTRF-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 352.4, ALogP 1.75, HBA 8, HBD 2, PSA 102.44, QED 0.81
Compound (SMILES): O=C(CSCc1c(F)cccc1Cl)NCc1cccnc1
InChIKey: RUGGAHNQRIJPDT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 324.81, ALogP 3.42, HBA 3, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): CN(NC(=O)c1ccccc1)c1nc2ccccc2nc1C(F)(F)F
InChIKey: APBQDWKUBBNJPU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 346.31, ALogP 3.43, HBA 4, HBD 1, PSA 58.12, QED 0.74
Compound (SMILES): CCc1ccc(CNC(=O)COc2cc(=O)n(CC)c3ccccc23)cc1
InChIKey: FGJSLVFNVFWINB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 364.45, ALogP 3.28, HBA 4, HBD 1, PSA 60.33, QED 0.7
Compound (SMILES): CCNc1ncc2nc(-c3ccccc3)c(=O)n(C[C@H]3CCCO3)c2n1
InChIKey: MMOZOKQVYJROPM-CQSZACIVSA-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 351.41, ALogP 2.46, HBA 7, HBD 1, PSA 81.93, QED 0.76
Compound (SMILES): CCC1c2ccc(C)n2CCN1C(=O)Nc1cc(Cl)ccc1OC
InChIKey: ZBUXWFUXDPHRGA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 347.85, ALogP 4.46, HBA 3, HBD 1, PSA 46.5, QED 0.89
Compound (SMILES): COc1ccc(C2CC(c3ccc4ccccc4c3OC(C)=O)=NN2C(=O)/C=C/c2ccccc2)cc1
InChIKey: AHTBDFHCCSXSGJ-XDHOZWIPSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 490.56, ALogP 6.16, HBA 5, HBD 0, PSA 68.2, QED 0.18
Compound (SMILES): Cc1cc2c(N)cccc2nn1
InChIKey: HOJQDQQMHMVETF-UHFFFAOYSA-N
Target: 14-3-3 protein gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P61981
Assay: PUBCHEM_BIOASSAY: 14-3-3 protein interaction modulators Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 422 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 159.19, ALogP 1.52, HBA 3, HBD 1, PSA 51.8, QED 0.59
Compound (SMILES): COc1ccccc1NC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: ZKJBAXKMFZMTHC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 348.43, ALogP 5.53, HBA 3, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): O=C(NCC1CCCO1)c1sc(=S)n2c1[nH]c(=O)c1ccc(C(=O)N3CCCCC3)cc12
InChIKey: QEODNRBKUXOGQS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 472.59, ALogP 3.11, HBA 7, HBD 2, PSA 95.91, QED 0.57
Compound (SMILES): CC(=O)c1cccc(NC(=O)CSCc2ccccc2)c1
InChIKey: UZVKWVQHDLIPHI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 299.39, ALogP 3.76, HBA 3, HBD 1, PSA 46.17, QED 0.83
Compound (SMILES): O=C(O)C1CCCCC1C(=O)NCCc1c[nH]c2ccccc12
InChIKey: URCMCAGJCXKTIR-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.39, ALogP 2.72, HBA 2, HBD 3, PSA 82.19, QED 0.79
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: HTKBDHQLFUZYIU-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PubChem BioAssay. Caspase 7 Counterscreen for Selectivity Fluorescent Measured in Cell-Based System Using Plate Reader - 7052-04_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 > 70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 483.89, ALogP 4.24, HBA 7, HBD 2, PSA 144.19, QED 0.31
Compound (SMILES): Cc1ccccc1-c1ccc(C(=O)NCc2ccccc2)o1
InChIKey: NRDAHWVAKMEMEF-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 291.35, ALogP 4.19, HBA 2, HBD 1, PSA 42.24, QED 0.78
Compound (SMILES): O=C1c2ccccc2NC2=NCCCN12
InChIKey: YBDKSPSOTVXJEP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 29620 nM (pChEMBL 4.53000020980835)
Descriptors: MW 201.23, ALogP 1.31, HBA 3, HBD 1, PSA 44.7, QED 0.69
Compound (SMILES): COc1ccc2cc(CN(CC3COCCO3)S(=O)(=O)c3ccc(Cl)cc3)c(O)nc2c1
InChIKey: DUZGEINFFUFFGA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 478.95, ALogP 3.21, HBA 7, HBD 1, PSA 98.19, QED 0.56
Compound (SMILES): O=C(O)CSc1nnc(-c2cccs2)n1-c1ccc(Cl)cc1
InChIKey: FYKCZPIJMWHZSS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 351.84, ALogP 3.83, HBA 6, HBD 1, PSA 68.01, QED 0.71
Compound (SMILES): Fc1cccc(Cl)c1CNc1ccc(N2CCCC2)cc1
InChIKey: BUSKJINUTRECTE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 304.8, ALogP 4.69, HBA 2, HBD 1, PSA 15.27, QED 0.88
Compound (SMILES): COC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccccc1[N+](=O)[O-]
InChIKey: DIUBWUKCAZATLD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 380.38, ALogP -0.03, HBA 7, HBD 2, PSA 130.88, QED 0.32
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2cc3ccccc3o2)c1
InChIKey: XZPYUJYIBAXLIJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 297.31, ALogP 3.7, HBA 4, HBD 1, PSA 60.7, QED 0.8
Compound (SMILES): Cn1cnnc1SC1c2cccc3cccc(c23)C1NS(=O)(=O)c1ccccc1
InChIKey: FGWXANCJYIKIKW-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493187, AID493207]
Measurement: EC50 = 46700 nM (pChEMBL 4.329999923706055)
Descriptors: MW 422.54, ALogP 3.83, HBA 6, HBD 1, PSA 76.88, QED 0.53
Compound (SMILES): CC(=O)NCCC(=O)Nc1nc(C)c(Cc2ccc3c(c2)OCO3)s1
InChIKey: MLIOPWNNAAGJAR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 361.42, ALogP 2.24, HBA 6, HBD 2, PSA 89.55, QED 0.82
Compound (SMILES): CN(C)CCCNC(=O)/C=C/c1ccc2c(c1)OCO2
InChIKey: DYYXJLQAQYUAFV-FNORWQNLSA-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 276.34, ALogP 1.5, HBA 4, HBD 1, PSA 50.8, QED 0.63
Compound (SMILES): COc1ccccc1N(Cc1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(C(C)=O)cc2)c1
InChIKey: RXSUMAGPQLGHHP-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 514.6, ALogP 5.55, HBA 5, HBD 1, PSA 92.78, QED 0.3
Compound (SMILES): Cc1cccc(-n2ncc3c(N4CCC(C)CC4)ncnc32)c1
InChIKey: UYGCPQAXLXDRDY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 307.4, ALogP 3.36, HBA 5, HBD 0, PSA 46.84, QED 0.73
Compound (SMILES): COc1ccccc1-c1nnc(SCC(=O)N2CC(C)CC(C)C2)o1
InChIKey: TXUAHRYSNNTKER-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 361.47, ALogP 3.34, HBA 6, HBD 0, PSA 68.46, QED 0.76
Compound (SMILES): CN(C)c1ncc(S(=O)(=O)c2ccccc2)c(-c2ccc(Cl)cc2Cl)n1
InChIKey: XJIILUDROTYKRH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 408.31, ALogP 4.35, HBA 5, HBD 0, PSA 63.16, QED 0.64
Compound (SMILES): Fc1ccc(Cn2nnc(-c3ccc(CN4CCOCC4)cc3)n2)cc1
InChIKey: JYUWYMRQYDRUPM-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 6090 nM (pChEMBL 5.210000038146973)
Descriptors: MW 353.4, ALogP 2.36, HBA 6, HBD 0, PSA 56.07, QED 0.7
Compound (SMILES): CCn1nnc2cc(C(=O)NCCc3ccccc3F)ccc21
InChIKey: RIXDBEDBBRUQCH-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 312.35, ALogP 2.56, HBA 4, HBD 1, PSA 59.81, QED 0.79
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cc(O)n3nc(-c4ccc(F)cc4)cc3n2)cc1
InChIKey: DUKUYCGQPVOCKR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 350.31, ALogP 3.82, HBA 6, HBD 1, PSA 93.56, QED 0.45
Compound (SMILES): O=C(Nc1cnn(Cc2ccc(F)cc2)c1)c1cc(-c2cccs2)on1
InChIKey: WABWAHVYIZLHOP-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 368.39, ALogP 4.04, HBA 6, HBD 1, PSA 72.95, QED 0.58
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3O)[nH]n2)cc1OC
InChIKey: OTKNUZGIYOGZFI-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 2249.2 nM (pChEMBL 5.650000095367432)
Descriptors: MW 296.33, ALogP 3.47, HBA 4, HBD 2, PSA 67.37, QED 0.77
Compound (SMILES): CSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1
InChIKey: UQZKCJPCZRJXRR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 428.92, ALogP 2.13, HBA 7, HBD 1, PSA 101.49, QED 0.57
Compound (SMILES): CSCCC(NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)NC1CCC(C)CC1
InChIKey: DLJVHIZTRQZMQR-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 455.6, ALogP 2.23, HBA 7, HBD 2, PSA 110.41, QED 0.63
Compound (SMILES): COc1cccc(C(=O)COc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2)c1
InChIKey: PZEQQXWOZXGRGT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 414.46, ALogP 4.96, HBA 5, HBD 0, PSA 65.74, QED 0.32
Compound (SMILES): COc1cc(OC)cc(-c2cc(N3C(=O)Nc4ccccc4N3O)[nH]n2)c1
InChIKey: VYKIUJPGAHCYBU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 367.37, ALogP 3.26, HBA 6, HBD 3, PSA 102.95, QED 0.65
Compound (SMILES): CCC(C)NC(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)CS2
InChIKey: AFKZDDSWLHBPMB-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  35865 nM (pChEMBL 4.445000171661377)
Descriptors: MW 354.48, ALogP 3.85, HBA 3, HBD 1, PSA 49.41, QED 0.89
Compound (SMILES): NNc1nncn1N
InChIKey: ZJJADRZINPLZGS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 114.11, ALogP -1.72, HBA 6, HBD 3, PSA 94.78, QED 0.3
Compound (SMILES): O=C(COc1ccccc1F)OCc1cc(=O)n2nc(-c3cccs3)sc2n1
InChIKey: GBXOHUASILVULM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 417.44, ALogP 3.14, HBA 9, HBD 0, PSA 82.79, QED 0.45
Compound (SMILES): COCc1nnc(NC(=O)CSCc2ccccc2)s1
InChIKey: GYFBTILAOXWSBL-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 309.42, ALogP 2.56, HBA 6, HBD 1, PSA 64.11, QED 0.85
Compound (SMILES): COc1ccc(NC(=O)OC(C)C)cc1
InChIKey: CBGPYPHIFVEQTQ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 209.25, ALogP 2.65, HBA 3, HBD 1, PSA 47.56, QED 0.83
Compound (SMILES): COc1ccc(C2=C(CC(=O)O)C(=O)CC2)cc1
InChIKey: XGKNYGMRWBZRGZ-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 246.26, ALogP 2.29, HBA 3, HBD 1, PSA 63.6, QED 0.88
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1n[nH]c(-c2ccccc2Cl)n1
InChIKey: XDCHNQLTNPMICR-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 402.86, ALogP 3.64, HBA 6, HBD 2, PSA 96.97, QED 0.48
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2oc3ccc(OC)cc3c2C)c1C
InChIKey: KFSSVZYHTLWTCI-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.43, ALogP 3.91, HBA 7, HBD 1, PSA 107.83, QED 0.46
Compound (SMILES): CC(C)(C)CC(C)(C)N=C(S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: CWRLJXYHSQAXQG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 413.61, ALogP 3.62, HBA 4, HBD 2, PSA 71, QED 0.44
Compound (SMILES): COc1ccc2ccccc2c1CNCc1ccccn1.Cl
InChIKey: UNBJMGNAWZBXST-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 278.36, ALogP 3.53, HBA 3, HBD 1, PSA 34.15, QED 0.77
Compound (SMILES): CCOc1ccc(NC(=O)CCC(=O)NNC(=O)COc2ccc(C)cc2Br)cc1
InChIKey: GWDVDVHZMNSFIM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 478.34, ALogP 3.1, HBA 5, HBD 3, PSA 105.76, QED 0.48
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=O)CSc2cccc3cccnc23)c1
InChIKey: QUXRGLZOALROBT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 401.51, ALogP 3.22, HBA 5, HBD 1, PSA 79.37, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)NCCNC(=O)c2ccccc2)cc1
InChIKey: CBLGFSPOPYUCAM-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 282.34, ALogP 2.15, HBA 2, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)NC(C)(C)C)c2n1
InChIKey: ZRBODVZBQKVODC-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 341.24, ALogP 4.14, HBA 3, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1-c1nc2ccccc2s1
InChIKey: MTSHUTAIMUKGMN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 310.42, ALogP 4.49, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): Nc1cccc(Oc2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)c1
InChIKey: NWXADOSEPZMACW-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 338.36, ALogP 2.84, HBA 5, HBD 1, PSA 81.86, QED 0.68