lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CSc1nc2ccccc2[nH]1)N/N=C/C=C\c1ccccc1[N+](=O)[O-]
InChIKey: VRAYFUBETQWEMJ-PJOPPIIISA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 381.42, ALogP 3.38, HBA 6, HBD 2, PSA 113.28, QED 0.28
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=N/NC(=O)c1ccc2[nH]cnc2c1
InChIKey: XGFNINFXCYQECK-ZVBGSRNCSA-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 354.37, ALogP 2.35, HBA 6, HBD 2, PSA 97.83, QED 0.52
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)c1OC
InChIKey: OXMASFHVSKLZBM-LFVJCYFKSA-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 453.52, ALogP 3.29, HBA 6, HBD 1, PSA 97.3, QED 0.42
Compound (SMILES): CN(C)/C=N/c1sc2c(c1C#N)CCCCC2
InChIKey: JEIAUYARXNNCFA-OQLLNIDSSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 247.37, ALogP 3.11, HBA 3, HBD 0, PSA 39.39, QED 0.46
Compound (SMILES): COc1ccccc1N1CCN(C/C(O)=C(\C#N)c2nc(-c3ccccc3)cs2)CC1
InChIKey: UQGKGDXIWTUHBK-QOCHGBHMSA-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 432.55, ALogP 4.43, HBA 7, HBD 1, PSA 72.62, QED 0.46
Compound (SMILES): CC1(C)C2CC=C(/C=N/n3cnnc3)C1C2
InChIKey: XXGDBFBBQLDWKK-GIDUJCDVSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 216.29, ALogP 2.1, HBA 4, HBD 0, PSA 43.07, QED 0.71
Compound (SMILES): Sc1nnc(-c2ccncc2)n1/N=C/c1cccc2ccccc12
InChIKey: OPOJGDGSNDRCQM-UDWIEESQSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 331.4, ALogP 3.66, HBA 6, HBD 1, PSA 55.96, QED 0.46
Compound (SMILES): C=CCn1c(=O)/c(=C2/Sc3ccccc3N2CC)s/c1=C1/C(=O)NN=C1C
InChIKey: ZGIVFUCXKKRQTB-CBSGOVTASA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 398.51, ALogP 1.45, HBA 7, HBD 1, PSA 66.7, QED 0.8
Compound (SMILES): O=C(/C=N/O)NCC1CCNCC1
InChIKey: GLTIQMMAPINCPQ-IZZDOVSWSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 185.23, ALogP -0.44, HBA 4, HBD 3, PSA 73.72, QED 0.32
Compound (SMILES): O=C(/C=N/O)CCCCCN1CCCCCC1
InChIKey: DLDCIMJAXZRTIB-WYMLVPIESA-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 240.35, ALogP 2.45, HBA 4, HBD 1, PSA 52.9, QED 0.32
Compound (SMILES): CC(=O)/C(CN1CCCCC1)=N\O.Cl
InChIKey: NPBATJQZSGPZMH-KVVVOXFISA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 184.24, ALogP 0.89, HBA 4, HBD 1, PSA 52.9, QED 0.4
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)N/N=C/c1ccco1
InChIKey: JHVTUHIKNZHLPF-YDZHTSKRSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 437.91, ALogP 4.42, HBA 7, HBD 1, PSA 85.31, QED 0.26
Compound (SMILES): CCOC(=O)C1C(=O)C2=C(CC1c1ccco1)N=C(C)/C(=C(/O)OCC)C2c1ccccn1
InChIKey: XDAFKSZINLEXBS-LYBHJNIJSA-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 450.49, ALogP 4.23, HBA 8, HBD 1, PSA 111.22, QED 0.4
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2cc3c(ccc4ccccc43)o2)cc1[N+](=O)[O-]
InChIKey: IQAXNPGEMPTAPR-WSDLNYQXSA-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 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 373.37, ALogP 4.57, HBA 5, HBD 1, PSA 97.74, QED 0.32
Compound (SMILES): O=C(CCC(=O)Nc1ccc(F)cc1)N/N=C/c1c[nH]c2ccccc12
InChIKey: HOLFBTZAOXXCHV-WSDLNYQXSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 352.37, ALogP 3.18, HBA 3, HBD 3, PSA 86.35, QED 0.47
Compound (SMILES): COc1ccc(/C=N/NC2=NCCCCC2)c(OC)c1.Cl
InChIKey: KMBDVMYQLDULOS-SJDTYFKWSA-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 275.35, ALogP 2.6, HBA 5, HBD 1, PSA 55.21, QED 0.68
Compound (SMILES): COc1ccccc1/N=C1/SC(C(=O)Nc2ccc(F)cc2)CC(=O)N1C
InChIKey: FKXLYBFRCPUMMH-ZBJSNUHESA-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 387.44, ALogP 3.42, HBA 5, HBD 1, PSA 71, QED 0.87
Compound (SMILES): Cc1nc2ccc(Br)cn2c1C(=O)N/N=C\c1ccccc1Cl
InChIKey: LVDMHJBVGGQYJX-UWVJOHFNSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 391.66, ALogP 3.82, HBA 4, HBD 1, PSA 58.76, QED 0.54
Compound (SMILES): COc1cccc2cc(S(=O)(=O)c3ccccc3)/c(=N/c3ccc4c(c3)OCCO4)oc12
InChIKey: IFWPBZHOEJBMNP-IZHYLOQSSA-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 449.48, ALogP 4.28, HBA 7, HBD 0, PSA 87.33, QED 0.46
Compound (SMILES): O=C(N/N=C/c1ccc2c(c1)OCO2)C(=O)Nc1ccccc1
InChIKey: LKPHWKXHZKXHDT-RQZCQDPDSA-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 311.3, ALogP 1.5, HBA 5, HBD 2, PSA 89.02, QED 0.51
Compound (SMILES): Cn1/c(=N/CC(O)COc2ccccc2)sc2ccccc21
InChIKey: CAQWFCZKQUURRU-ZCXUNETKSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 314.41, ALogP 2.58, HBA 5, HBD 1, PSA 46.75, QED 0.79
Compound (SMILES): O=C(N/N=C/c1c[nH]c2c1ccc1ccccc12)c1ccc([N+](=O)[O-])cc1
InChIKey: WAKOKNUHHYOSKS-WSDLNYQXSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 358.36, ALogP 3.99, HBA 4, HBD 2, PSA 100.39, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)N/N=C\c2ccc(OC)c(COc3ccc(C)cc3[N+](=O)[O-])c2)cc1
InChIKey: DYHFAXLRWJHHNW-OYKKKHCWSA-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 485.52, ALogP 3.81, HBA 8, HBD 1, PSA 129.36, QED 0.26
Compound (SMILES): CNC(=S)N/N=C/c1c(C)nn(-c2ccccc2)c1Cl
InChIKey: VYOAHKWXWWMMHF-LZYBPNLTSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 307.81, ALogP 2.26, HBA 4, HBD 2, PSA 54.24, QED 0.52
Compound (SMILES): CCS/C(=N\c1ccccc1)C1=C(O)OCC1=O
InChIKey: NJLZCPREFYRTDZ-OWBHPGMISA-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 263.32, ALogP 2.84, HBA 5, HBD 1, PSA 58.89, QED 0.67
Compound (SMILES): Cc1cc(C(=O)c2cnc(/N=C/N(C)C)s2)c(F)cc1Cl
InChIKey: FVNCLXBIRYVNDV-CNHKJKLMSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 325.8, ALogP 3.7, HBA 4, HBD 0, PSA 45.56, QED 0.49
Compound (SMILES): CCOc1cc(/C=N/NC(=O)COc2ccc(C)cc2)ccc1OC(=O)c1cccs1
InChIKey: BLGCNHGMNDCGPW-ZVHZXABRSA-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 438.51, ALogP 4.2, HBA 7, HBD 1, PSA 86.22, QED 0.23
Compound (SMILES): COc1ccc(/N=C2/C(=O)N3c4c(cccc42)C(C)=CC3(C)C)cc1
InChIKey: QHNQUIVKUHGULQ-RELWKKBWSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 332.4, ALogP 4.36, HBA 3, HBD 0, PSA 41.9, QED 0.82
Compound (SMILES): COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2COC(=O)CC/C(C)=N/O[C@H](C)c2cn([C@@H]3COC[C@H]3O)nn2)cc1
InChIKey: NHOUVWAHHAGDGS-BYOWRPABSA-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 606.68, ALogP 4.14, HBA 12, HBD 1, PSA 135.75, QED 0.13
Compound (SMILES): CN(C)c1cccc2c(/C=N/O)ccc(N(C)C)c12
InChIKey: IPTMCYMCEZIYCR-MHWRWJLKSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 257.34, ALogP 2.78, HBA 4, HBD 1, PSA 39.07, QED 0.52
Compound (SMILES): CC(/N=c1\ccccn1C(=O)Nc1ccc(Cl)cc1)c1ccco1
InChIKey: RSDLQLIYRGWKDE-LVZFUZTISA-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 341.8, ALogP 4.48, HBA 4, HBD 1, PSA 59.53, QED 0.76
Compound (SMILES): CCOc1cc(/C=N/NC(=O)CSc2nncn2C)ccc1OCc1ccccc1
InChIKey: DTWZIIZCGQZKPJ-WSDLNYQXSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 425.51, ALogP 3.04, HBA 8, HBD 1, PSA 90.63, QED 0.31
Compound (SMILES): OC1=C2C(=NC(=S)NC2c2ccccc2)CCC1
InChIKey: SQCQZGQOEBRGFA-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 258.35, ALogP 3.05, HBA 2, HBD 2, PSA 44.62, QED 0.76
Compound (SMILES): CCOC(=O)/C=c1\s/c(=C\c2ccc(C)cc2)c(=O)n1CC(=O)NCc1ccco1
InChIKey: UCWSAHOOLYRYJB-GUQQWVPNSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 426.49, ALogP 1.3, HBA 7, HBD 1, PSA 90.54, QED 0.58
Compound (SMILES): Nc1c(C(=O)N/N=C/c2ccc(OCc3ccccc3)cc2)cnn1-c1ccccc1
InChIKey: JZBBZLDHYGQANB-CVKSISIWSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 411.47, ALogP 3.8, HBA 6, HBD 2, PSA 94.53, QED 0.36
Compound (SMILES): CC/N=c1\scc(C)n1/N=C/c1ccsc1
InChIKey: HAVRRKKHDQKNIX-CNZPJCCLSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 251.38, ALogP 2.72, HBA 5, HBD 0, PSA 29.65, QED 0.75
Compound (SMILES): Cc1cccc(CCNC(=O)C2CCC(C/N=c3\c(N4CCCC4)c(O)c3=O)CC2)c1
InChIKey: XZWYNYPNINPTAZ-SZXQPVLSSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 423.56, ALogP 2.6, HBA 5, HBD 2, PSA 82, QED 0.72
Compound (SMILES): COc1ccc(C(=O)c2c[nH]c(C(=O)/N=C/N(C)C)c2)cc1
InChIKey: VLXNOLFGYJITLZ-VCHYOVAHSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 299.33, ALogP 1.98, HBA 3, HBD 1, PSA 74.76, QED 0.52
Compound (SMILES): Cn1c(/C(C#N)=N/O)nc2ccccc21
InChIKey: SVFFZAWSUDKAQB-MDWZMJQESA-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 200.2, ALogP 1.28, HBA 5, HBD 1, PSA 74.2, QED 0.43
Compound (SMILES): CCOC(=O)c1c(/N=C/C2C(=O)CCCC2=O)sc(C)c1C
InChIKey: NMPPVANBOSSGIV-CAOOACKPSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 321.4, ALogP 3.18, HBA 6, HBD 0, PSA 72.8, QED 0.48
Compound (SMILES): CC(C)c1ccc(/C=N/n2nnnc2Nc2ccccc2)cc1
InChIKey: NDBDOKCUTOJIHW-LDADJPATSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 306.37, ALogP 3.42, HBA 6, HBD 1, PSA 67.99, QED 0.73
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCOC)/c1=N\C(=O)c1ccncc1
InChIKey: XZXRQFPTMFZANV-MEFGMAGPSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 461.48, ALogP 1.92, HBA 9, HBD 0, PSA 117.15, QED 0.32
Compound (SMILES): COc1ccc(S(=O)(=O)N/N=C\c2ccc3c(c2)OCO3)cc1
InChIKey: HQIFYPAGDZCFPD-SXGWCWSVSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 334.35, ALogP 1.74, HBA 6, HBD 1, PSA 86.22, QED 0.66
Compound (SMILES): Cc1cc(C)cc(-n2c(C)cc(/C=N/NC(=O)CN(c3c(C)cccc3C)S(C)(=O)=O)c2C)c1
InChIKey: KLWZESGQEIBCFF-JFLMPSFJSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 480.63, ALogP 4.24, HBA 5, HBD 1, PSA 83.77, QED 0.41
Compound (SMILES): COc1ccccc1/C=C/C=N/n1c(C)nnc1C
InChIKey: LXQFYNXTJMCJFF-UYLQCNQNSA-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 256.31, ALogP 2.45, HBA 5, HBD 0, PSA 52.3, QED 0.79
Compound (SMILES): O/N=C/c1cc(Br)ccc1OCc1cccc(F)c1
InChIKey: WZBDSVGCZKXTRH-CAOOACKPSA-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 324.15, ALogP 3.98, HBA 3, HBD 1, PSA 41.82, QED 0.53
Compound (SMILES): COC(=O)N/N=C/c1ccccc1OCCOc1ccc(OC)cc1
InChIKey: HNVGWSFMBJIGDZ-CPNJWEJPSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 344.37, ALogP 2.84, HBA 6, HBD 1, PSA 78.38, QED 0.45
Compound (SMILES): COc1ccc(/C=N/Nc2nc(C)cc(O)n2)cc1OC
InChIKey: ISRIRLDNPXNRBQ-OVCLIPMQSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 288.31, ALogP 1.95, HBA 7, HBD 2, PSA 88.86, QED 0.65
Compound (SMILES): C/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccc(-n2nncc2C(C)(C)C)cc1
InChIKey: JYFZCGDJUZXWGL-HYARGMPZSA-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 378.44, ALogP 4.31, HBA 7, HBD 1, PSA 98.24, QED 0.41
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)COC(=O)CO/N=C(\C)c2ccc3c(c2)OCO3)c1
InChIKey: CVRQKKYOBRYTPB-ZMOGYAJESA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 427.41, ALogP 2.3, HBA 8, HBD 2, PSA 124.55, QED 0.38
Compound (SMILES): O=C(N/N=C/c1ccc2cccnc2c1)c1nc(O)c2ccccc2n1
InChIKey: ZCCCURVFSCDMQQ-SRZZPIQSSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of human intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 7780 nM (pChEMBL 5.110000133514404)
Descriptors: MW 343.35, ALogP 2.65, HBA 6, HBD 2, PSA 100.36, QED 0.44
Compound (SMILES): Fc1ccc(/C=N/Nc2cc(N3CCOCC3)ncn2)cc1
InChIKey: AIYOGAHHKKTAAV-VXLYETTFSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 301.32, ALogP 1.9, HBA 6, HBD 1, PSA 62.64, QED 0.69
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccccc2O)ccc1OC(=O)CC1SC(=O)NC1=O
InChIKey: UGVHOHQTVSHFLS-UFFVCSGVSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 443.44, ALogP 1.81, HBA 9, HBD 3, PSA 143.39, QED 0.25
Compound (SMILES): C/C(=N\Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-])c1ccncc1
InChIKey: KVGURDYPIPBICG-KGENOOAVSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 411.44, ALogP 3.63, HBA 7, HBD 2, PSA 126.59, QED 0.35
Compound (SMILES): COc1ccc(/C=N/NC(=O)COc2cccc3ccccc23)c(C(=O)O)c1OC
InChIKey: CEVLQRNIHBNVOV-FSJBWODESA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 408.41, ALogP 3.08, HBA 6, HBD 2, PSA 106.45, QED 0.44
Compound (SMILES): Cn1/c(=N/NC(=O)c2ccccc2Br)sc2ccccc21
InChIKey: PGGXXGQFUOASSI-SDXDJHTJSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 362.25, ALogP 3.25, HBA 4, HBD 1, PSA 46.39, QED 0.7
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(=S)NC1c1ccc(C)s1
InChIKey: HTQCYBHPWPCALQ-ZRDIBKRKSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 296.42, ALogP 3.25, HBA 4, HBD 2, PSA 53.85, QED 0.66
Compound (SMILES): O=C(O)c1ccc(/C=N/Nc2ccc(F)cc2F)cc1
InChIKey: TTWUQQLVIUQQFT-CAOOACKPSA-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 276.24, ALogP 3.11, HBA 3, HBD 2, PSA 61.69, QED 0.67
Compound (SMILES): O=C(CC(=O)NC1CCCCC1)N/N=C/c1ccccc1
InChIKey: QEHOQOQDYCPLKQ-SFQUDFHCSA-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 287.36, ALogP 1.98, HBA 3, HBD 2, PSA 70.56, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(/N=C/c2ccc(O)cc2O)CC1
InChIKey: QFNLESLCVYNXDI-CPNJWEJPSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 327.38, ALogP 2.26, HBA 6, HBD 2, PSA 68.53, QED 0.84
Compound (SMILES): CCCCCCCCC(=O)N/N=C(\C)c1ccco1
InChIKey: TWKOUHMHBVKVFO-DTQAZKPQSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 264.37, ALogP 3.87, HBA 3, HBD 1, PSA 54.6, QED 0.42
Compound (SMILES): CCOC(=O)c1s/c(=N\C(=O)c2ccc(S(=O)(=O)N3CC(C)OC(C)C3)cc2)n(C)c1C
InChIKey: AQQCXDMXFHJVGK-DQRAZIAOSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 481.6, ALogP 2.11, HBA 8, HBD 0, PSA 107.27, QED 0.61
Compound (SMILES): CC(C)(C)NC(=O)C1CCC(CNc2c(N3CCCCC3)c(=O)c2=O)CC1
InChIKey: WLIPEDMFYFBYNK-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 375.51, ALogP 2.41, HBA 5, HBD 2, PSA 78.51, QED 0.77
Compound (SMILES): CO/N=C(\Cn1ncc(NC2CCCCC2)c(Br)c1=O)c1ccc(Cl)cc1
InChIKey: HDCLADNWRUKRNL-JJIBRWJFSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 453.77, ALogP 4.45, HBA 6, HBD 1, PSA 68.51, QED 0.52
Compound (SMILES): Cn1ccc(C(=O)N/N=C/c2ccccc2[N+](=O)[O-])n1
InChIKey: JXWAMOGWHDEMDG-MDWZMJQESA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 273.25, ALogP 1.09, HBA 6, HBD 1, PSA 102.42, QED 0.51
Compound (SMILES): CCOC(=O)/C(=N/Nc1sc(C(=O)OC)c(C)c1C(=O)OCC)C(=O)CCl
InChIKey: NYWCFYLFQVBDGF-WOJGMQOQSA-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 418.86, ALogP 2.16, HBA 10, HBD 1, PSA 120.36, QED 0.16
Compound (SMILES): COc1ccc(C(=O)/N=c2\sc3ccccc3n2C)cc1OC
InChIKey: NGGPXBKSMWABFK-ZCXUNETKSA-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 328.39, ALogP 3, HBA 5, HBD 0, PSA 52.82, QED 0.74
Compound (SMILES): O=C(O)c1ccc(/C=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1
InChIKey: BGVOSNVQWAJEBO-YZSQISJMSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 397.48, ALogP 4.11, HBA 4, HBD 1, PSA 56.14, QED 0.67
Compound (SMILES): COc1ccc(/C=N/NC(=O)CC(=O)N/N=C/c2ccc(OC)cc2)cc1
InChIKey: PSLFJXMSWPLIPH-ZIOPAAQOSA-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 368.39, ALogP 1.69, HBA 6, HBD 2, PSA 101.38, QED 0.42
Compound (SMILES): COc1ccc(OC)c(NC(=O)CC2S/C(=N\c3ccccc3)N(CCc3ccccn3)C2=O)c1
InChIKey: LVPUZIXAKDOORG-SGEDCAFJSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 490.59, ALogP 4.3, HBA 7, HBD 1, PSA 93.12, QED 0.48
Compound (SMILES): CC(=O)c1ccc(N2Cc3ccccc3/C2=N\C(=O)c2cccs2)cc1
InChIKey: IBZLXWNXPOWSHS-LSDHQDQOSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 360.44, ALogP 4.56, HBA 3, HBD 0, PSA 49.74, QED 0.64
Compound (SMILES): CCOC(=O)N/N=C1\CCc2ccccc21
InChIKey: PARHFVIPXPMCNT-ACCUITESSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 218.26, ALogP 2.08, HBA 3, HBD 1, PSA 50.69, QED 0.77
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N/N=C/c2ccc(C)o2)cc1
InChIKey: SHCUWMVABZLOCA-OQLLNIDSSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 321.36, ALogP 1.86, HBA 5, HBD 2, PSA 100.77, QED 0.65
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(NC(C)=O)cc2)cc1COc1ccc(F)cc1F
InChIKey: MZZMERQMHJZGEX-UVHMKAGCSA-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 453.45, ALogP 4.27, HBA 5, HBD 2, PSA 89.02, QED 0.39
Compound (SMILES): CC(C)(O)C(=O)N/N=C\c1ccc(OC/C=C/c2ccccc2)cc1
InChIKey: UWVSOTJXRCDIQH-OQTFOHMESA-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 338.41, ALogP 3, HBA 4, HBD 2, PSA 70.92, QED 0.6
Compound (SMILES): Cc1ccc2[nH]c3nc(N/N=C/c4cccc(O)c4)nnc3c2c1
InChIKey: VFDSRLXUKVIVEZ-GIJQJNRQSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 318.34, ALogP 2.97, HBA 6, HBD 3, PSA 99.08, QED 0.4
Compound (SMILES): CC(=C1C(=O)c2ccccc2C1=O)N1CCN(CC/N=C(\C)C2=C(O)CC(C)(C)CC2=O)CC1
InChIKey: ZYSQTGAIQYJUTO-OGLMXYFKSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 463.58, ALogP 3.62, HBA 7, HBD 1, PSA 90.28, QED 0.41
Compound (SMILES): Cc1cc(C)cc(/N=C/c2c(O)oc3ccccc3c2=O)c1
InChIKey: JHSISPBTBQJOGU-VXLYETTFSA-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 293.32, ALogP 3.87, HBA 4, HBD 1, PSA 62.8, QED 0.73
Compound (SMILES): COc1cccc(OCc2cc(/C=N/NC(=O)c3nc(Cl)c(Cl)c(N)c3Cl)ccc2OC)c1
InChIKey: LQMPNKKQZOYLAD-YPXUMCKCSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 509.78, ALogP 4.98, HBA 7, HBD 2, PSA 108.06, QED 0.25
Compound (SMILES): COc1ccc(C(=O)/C(C)=N/O)cc1OC
InChIKey: XWEFRSPTSHWIFV-KPKJPENVSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 223.23, ALogP 1.74, HBA 5, HBD 1, PSA 68.12, QED 0.37
Compound (SMILES): COc1cc2c(cc1OC)C1C/C(=N\O)C(CC(C)C)CN1CC2
InChIKey: APWMOWABPJKXTE-CAPFRKAQSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 332.44, ALogP 3.5, HBA 5, HBD 1, PSA 54.29, QED 0.68
Compound (SMILES): Clc1cccc(/N=C(/c2ccccc2Cl)N2CCOCC2)c1
InChIKey: BNEBSDPGLUKPFK-JZJYNLBNSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 335.23, ALogP 4.4, HBA 2, HBD 0, PSA 24.83, QED 0.6
Compound (SMILES): CCOc1ccc(/C=N/N2C(C)CCCC2C)cc1OC
InChIKey: WCZKXQHIFZVOSB-LDADJPATSA-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 290.41, ALogP 3.69, HBA 4, HBD 0, PSA 34.06, QED 0.78
Compound (SMILES): CCOc1ccc(/C=N/OCC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1OC
InChIKey: CLBVJMFXFJPXFB-WGOQTCKBSA-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 434.49, ALogP 4.66, HBA 6, HBD 1, PSA 78.38, QED 0.35
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cccc(NC(=O)c3ccccc3Cl)c2)c(OC)c1
InChIKey: PZXXJZPWECCPNV-AFUMVMLFSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 437.88, ALogP 4.37, HBA 5, HBD 2, PSA 89.02, QED 0.42
Compound (SMILES): C=CCn1/c(=N/C(=O)c2ccco2)sc2cc(C(=O)OCC)ccc21
InChIKey: KOHBZFZKLVVOKZ-HNENSFHCSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 356.4, ALogP 3.4, HBA 6, HBD 0, PSA 73.8, QED 0.52
Compound (SMILES): Cc1nn(-c2ccccc2)c(O)c1/C=N/n1c(C)nc2ccccc2c1=O
InChIKey: XUXBMJCWVXXIEP-CIAFOILYSA-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 359.39, ALogP 2.79, HBA 7, HBD 1, PSA 85.3, QED 0.57
Compound (SMILES): COC(=O)c1nn(-c2ccccc2)c(Sc2ccc(Cl)cc2)c1/C=N/O
InChIKey: KAYVCKFGCZSLAN-RGVLZGJSSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 387.85, ALogP 4.27, HBA 7, HBD 1, PSA 76.71, QED 0.31
Compound (SMILES): Cc1ccc(OCC(=O)N/N=C\c2ccc(C)o2)c(C)c1
InChIKey: DGFYTMPTISHLAO-MFOYZWKCSA-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 286.33, ALogP 2.73, HBA 4, HBD 1, PSA 63.83, QED 0.68
Compound (SMILES): CC1N=C(/C=C(\O)c2ccccc2)N(O)C1(C)C
InChIKey: VFSZOUSVCCLKQZ-XFXZXTDPSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 246.31, ALogP 2.86, HBA 4, HBD 2, PSA 56.06, QED 0.79
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(/C=N/O)c1C
InChIKey: NVDOQYLZBWQRSZ-VZUCSPMQSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 210.23, ALogP 1.62, HBA 4, HBD 2, PSA 74.68, QED 0.34
Compound (SMILES): CCc1ccc(OCc2cccc(C(=O)N/N=C\c3cnn(C)c3C)c2)cc1
InChIKey: IGDHUSMFCQUQRW-QRVIBDJDSA-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 376.46, ALogP 3.63, HBA 5, HBD 1, PSA 68.51, QED 0.51