lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(OC)c(C2=NOC(C(=O)O)C2)cc1Cl
InChIKey: IDRVXUULWFWTEI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 285.68, ALogP 1.93, HBA 5, HBD 1, PSA 77.35, QED 0.91
Compound (SMILES): CC(=O)c1cnc2c(C(=O)O)cnn2c1C
InChIKey: CQPZQUIJNFLLJF-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 219.2, ALogP 0.94, HBA 5, HBD 1, PSA 84.56, QED 0.76
Compound (SMILES): Cc1cccc(-c2ccc3ncnc(NCc4cccnc4)c3c2)c1
InChIKey: APESWDSLPAGINA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1795, 1379, 1770 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 326.4, ALogP 4.61, HBA 4, HBD 1, PSA 50.7, QED 0.59
Compound (SMILES): C=CCOc1ccccc1CNn1nnnc1N
InChIKey: WGUBYIANRTZAKT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 246.27, ALogP 0.56, HBA 7, HBD 2, PSA 90.88, QED 0.72
Compound (SMILES): Nc1nc(N)c(-c2cccc(C(F)(F)F)c2)c(Cc2cccc(C(F)(F)F)c2)n1
InChIKey: CQCYWCWYOWSXIW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 412.34, ALogP 4.94, HBA 4, HBD 2, PSA 77.82, QED 0.6
Compound (SMILES): CCCN1CN=C(S)N(Cc2ccccc2)C1
InChIKey: KLKUNAPCWMIACG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 249.38, ALogP 2.42, HBA 3, HBD 1, PSA 18.84, QED 0.83
Compound (SMILES): Cn1c(C(=O)c2ccccc2[N+](=O)[O-])nc2ccccc21
InChIKey: UNFHWJCRWRZFMT-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 281.27, ALogP 2.71, HBA 5, HBD 0, PSA 78.03, QED 0.42
Compound (SMILES): COC(=O)c1ccc(C2C(C(=O)OC(C)C)=C(C)N=C3SCCC(=O)N32)cc1
InChIKey: LYSVGAYDZQDXMY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 402.47, ALogP 3.08, HBA 7, HBD 0, PSA 85.27, QED 0.72
Compound (SMILES): O=C1Nc2ccc(F)cc2C12SCCS2
InChIKey: OUFKUJJPYFOWMZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 241.31, ALogP 2.41, HBA 3, HBD 1, PSA 29.1, QED 0.76
Compound (SMILES): COc1cccc(CNn2cnnc2)c1O
InChIKey: IDPDTGVERJADQS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 220.23, ALogP 0.74, HBA 6, HBD 2, PSA 72.2, QED 0.79
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(-c2ccc(N3CCOCC3)nn2)cc1
InChIKey: FQUABALOUAUEFW-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 441.47, ALogP 2.69, HBA 8, HBD 1, PSA 127.56, QED 0.46
Compound (SMILES): CC(C)(C)c1ccc(OCC(=O)NNC(=O)CCc2ccccc2)cc1
InChIKey: RJQJPVSYNOAAJM-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 = 31381.4 nM (pChEMBL 4.5)
Descriptors: MW 354.45, ALogP 3.14, HBA 3, HBD 2, PSA 67.43, QED 0.78
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc2ncsc2c1
InChIKey: QEAHKXWHLHDKPI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 322.31, ALogP 4.57, HBA 3, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCC(C)C3)cn2C)c(Br)c1
InChIKey: KMPLPLRUUMPWLC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 454.39, ALogP 3.77, HBA 4, HBD 1, PSA 71.41, QED 0.76
Compound (SMILES): O=C(COc1ccccc1F)Nc1ccc2nc(SCCOc3ccccc3)sc2c1
InChIKey: PTWNAAIKWOIDFB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 454.55, ALogP 5.62, HBA 6, HBD 1, PSA 60.45, QED 0.26
Compound (SMILES): O=S(=O)(NCc1csc(-c2cccs2)n1)c1cccc(C(F)(F)F)c1
InChIKey: FVLPDXODYOPOQZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 404.46, ALogP 4.37, HBA 5, HBD 1, PSA 59.06, QED 0.69
Compound (SMILES): CCC(C)n1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2CCC1=CCCCC1
InChIKey: YIPIUIDGPLBGKB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 415.54, ALogP 5.46, HBA 6, HBD 0, PSA 65.6, QED 0.41
Compound (SMILES): CC(OC(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)NCc1ccco1
InChIKey: WJCLGZQFNXYALI-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 409.78, ALogP 1.82, HBA 7, HBD 2, PSA 140.78, QED 0.38
Compound (SMILES): O=C(CS(=O)(=O)c1ccccc1)Nc1nc2ccccc2s1
InChIKey: HOJIWTYQNVFJSY-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 332.41, ALogP 2.71, HBA 5, HBD 1, PSA 76.13, QED 0.8
Compound (SMILES): COC(=O)[C@H](C)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: BJOYJQPKUFGPMS-NNHNJENNSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 381.47, ALogP 4.49, HBA 4, HBD 1, PSA 64.63, QED 0.72
Compound (SMILES): COc1cccc(C(C(=O)NC2CCCCC2)N(C(=O)c2cccs2)c2ccc3c(c2)OCO3)c1
InChIKey: PZFZUIIRPRVKNF-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 492.6, ALogP 5.32, HBA 6, HBD 1, PSA 77.1, QED 0.48
Compound (SMILES): CCOc1ccc(NC(S)=Nc2ccc(Br)cc2Cl)cc1
InChIKey: UUJBLBNQCAVMHL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 385.71, ALogP 5.53, HBA 2, HBD 2, PSA 33.62, QED 0.41
Compound (SMILES): CCC1CCCCN1CCCNC(=O)c1ccc2c(c1)c(C)c(C)n2CC
InChIKey: TXFUVYDUOHOUDL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 369.55, ALogP 4.66, HBA 3, HBD 1, PSA 37.27, QED 0.72
Compound (SMILES): CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NC(=O)CN3CCN(C4CCCCC4)CC3)c12
InChIKey: KOEREEZJOBNEBN-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 470.61, ALogP 3.56, HBA 7, HBD 1, PSA 76.04, QED 0.62
Compound (SMILES): COc1ccccc1CN1CCNC(=O)C1CC(=O)NC1CCCCCC1
InChIKey: XQMVKJQCHWMJHB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 373.5, ALogP 2.22, HBA 4, HBD 2, PSA 70.67, QED 0.75
Compound (SMILES): O=C(NC(Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1)c1cccs1
InChIKey: AWTUHYBYMWXJCQ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 452.47, ALogP 4.26, HBA 5, HBD 3, PSA 117.13, QED 0.29
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)c1ccc2ccccc2n1
InChIKey: ASTICKBBDNPFLV-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 294.27, ALogP 3.36, HBA 5, HBD 0, PSA 82.33, QED 0.32
Compound (SMILES): CC(C)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3)c2C(N)=O)C1
InChIKey: IYSSTBYXWKAVNC-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 518.71, ALogP 3.82, HBA 6, HBD 2, PSA 112.81, QED 0.58
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1ccc2c(c1)C(=O)N(c1cccc([N+](=O)[O-])c1)C2=O
InChIKey: CSEHHHAUVSWWAV-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 431.36, ALogP 3.35, HBA 6, HBD 2, PSA 146.92, QED 0.36
Compound (SMILES): O=C(C1CCC(CNS(=O)(=O)c2cccs2)CC1)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: LMWHRNIWKBPTKA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 482.07, ALogP 3.84, HBA 5, HBD 1, PSA 69.72, QED 0.68
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccncc2)cc1
InChIKey: DQPDYAODTBSTNJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 412.45, ALogP 4.36, HBA 6, HBD 1, PSA 86.11, QED 0.48
Compound (SMILES): COc1nnnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3
InChIKey: VYBAQKDZJNVKLV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 387.47, ALogP 2.33, HBA 9, HBD 0, PSA 82.49, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccc(Cl)cc3)c3ccc(F)cc3c2=O)cc1C
InChIKey: GMHYVASVIKYBCP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 498.96, ALogP 4.88, HBA 5, HBD 1, PSA 85.24, QED 0.42
Compound (SMILES): Cc1cc(O)c2c(C)nn(-c3ccccc3)c2n1
InChIKey: XUJOBJTYOMSLMR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 239.28, ALogP 2.74, HBA 4, HBD 1, PSA 50.94, QED 0.71
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1ccc(-c2nc3ncccc3o2)cc1
InChIKey: KMKJOCBSUBEJLY-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 375.38, ALogP 4.16, HBA 6, HBD 1, PSA 86.48, QED 0.56
Compound (SMILES): COc1ccc(C(CNC(=O)COc2ccc(C)c(C)c2)N2CCCCC2)cc1
InChIKey: VMKINPWEXWCFBE-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 396.53, ALogP 4.03, HBA 4, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): CC(C)C(NC(=O)c1cccs1)C(=O)NC1=NCCS1
InChIKey: ORKRLNXOKHXBOE-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 311.43, ALogP 1.72, HBA 5, HBD 2, PSA 70.56, QED 0.89
Compound (SMILES): CCOc1ccc(CN(Cc2ccco2)S(=O)(=O)c2ccc(-n3cnnn3)c(OC)c2)cc1
InChIKey: YUJMXJOJBHAFMH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 469.52, ALogP 3.05, HBA 9, HBD 0, PSA 112.58, QED 0.35
Compound (SMILES): CC(=O)c1cc(-c2ccc(F)cc2)n(CC(=O)NCc2cccs2)c1C
InChIKey: VXIAPYVHGLNQMN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 370.45, ALogP 4.18, HBA 4, HBD 1, PSA 51.1, QED 0.66
Compound (SMILES): Cc1ccc(CNC(=O)/C=C/c2c(Cl)cccc2Cl)cc1
InChIKey: ZKQCVUOQTNROCU-MDZDMXLPSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 320.22, ALogP 4.63, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CCCNC(=O)c1c(Cl)cnn1-c1ccc(C)cc1
InChIKey: DMEADVRFQJABRK-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 277.76, ALogP 2.97, HBA 3, HBD 1, PSA 46.92, QED 0.93
Compound (SMILES): CCN(CC)C(=O)c1cc2cc([N+](=O)[O-])ccc2s1
InChIKey: BKNRUOIDCTYJOB-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 278.33, ALogP 3.29, HBA 4, HBD 0, PSA 63.45, QED 0.64
Compound (SMILES): CC1CCC(NC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)CC1
InChIKey: CAJRFDXYBRPYPK-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 334.85, ALogP 3.39, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): CSc1nc(Cl)c(Cc2ccc(OC(C)C)cc2)c(N(C)C)n1
InChIKey: QFOMORMHDMJFDX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 351.9, ALogP 4.3, HBA 5, HBD 0, PSA 38.25, QED 0.44
Compound (SMILES): O=C(CCCCCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: SGHIPUDQOSQOLZ-VXKWHMMOSA-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 479.53, ALogP 2.45, HBA 5, HBD 3, PSA 127.25, QED 0.35
Compound (SMILES): CCNS(=O)(=O)c1ccc(C(=O)Nc2ccccc2)cc1
InChIKey: UAYWAQYDWQWDPQ-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 304.37, ALogP 2.24, HBA 3, HBD 2, PSA 75.27, QED 0.89
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)Cc2nc(-c3ccccn3)no2)cc1
InChIKey: IAUHWJGXVIFNJF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 344.4, ALogP 2.26, HBA 6, HBD 0, PSA 89.19, QED 0.71
Compound (SMILES): COc1ccc(Cc2cc(NCc3ccccc3)c3ncn(C(C)C)c3c2)cc1
InChIKey: UCMMDTPGMCIUAH-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 385.51, ALogP 5.83, HBA 4, HBD 1, PSA 39.08, QED 0.44
Compound (SMILES): CCOc1ccc(NC(=O)c2cnn3c2NC(C)=C(C(=O)Nc2ccc(Cl)cc2)C3c2ccc(OC)c(OC)c2)cc1
InChIKey: XZVVDSNQMRQXGN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 588.06, ALogP 6.13, HBA 8, HBD 3, PSA 115.74, QED 0.22
Compound (SMILES): CCc1cccc(C)c1Nc1c(-c2ccc(N(C)C)cc2)nc2ncccn12
InChIKey: XPVDPHCZWITFGD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 371.49, ALogP 5.08, HBA 5, HBD 1, PSA 45.46, QED 0.53
Compound (SMILES): CC(C)=CC/C=C1\CCC(C(=O)O)C(C(=O)O)C1
InChIKey: HDZCYWICCGGCST-BJMVGYQFSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 252.31, ALogP 2.85, HBA 2, HBD 2, PSA 74.6, QED 0.75
Compound (SMILES): COc1ccc(N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(=O)(=O)c2c(C)n[nH]c2C)cc1
InChIKey: ACFIKBXUDPDXNR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 501.58, ALogP 2.72, HBA 6, HBD 1, PSA 98.84, QED 0.53
Compound (SMILES): Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)c1c[nH]c2ccccc12
InChIKey: GQHXJUAIOJEYRL-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 412.8, ALogP 4.96, HBA 5, HBD 1, PSA 85.19, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(SC)cc2)CC1.O=C(O)C(=O)O
InChIKey: YOZGMFNGBSCVGR-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 328.48, ALogP 3.74, HBA 4, HBD 0, PSA 15.71, QED 0.78
Compound (SMILES): Cc1cc(C)cc(-c2nc(-c3ccncc3)no2)c1
InChIKey: ITLHDBTVPBSEPI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 251.29, ALogP 3.42, HBA 4, HBD 0, PSA 51.81, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)O/N=C(\N)c2ccc(Br)cc2)cc1
InChIKey: UISPMHKDFGTWKI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 333.19, ALogP 3.23, HBA 3, HBD 1, PSA 64.68, QED 0.41
Compound (SMILES): COc1ccc(-n2c(O)cnc2Nc2nc(C)cc(C)n2)cc1OC
InChIKey: MFVVBEPOPCLNCH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 341.37, ALogP 2.75, HBA 8, HBD 2, PSA 94.32, QED 0.74
Compound (SMILES): O=C(Cn1cnc2ccccc21)NCCCN1CCOCC1
InChIKey: HXZZKTRUJKHCJT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 302.38, ALogP 0.87, HBA 5, HBD 1, PSA 59.39, QED 0.8
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)NCc2ccc(OC)c(OC)c2)c1
InChIKey: JMYPDHQCFGVDDQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 368.48, ALogP 4.47, HBA 3, HBD 2, PSA 59.59, QED 0.76
Compound (SMILES): COc1cc(OC)c(C(=O)NC2CC(C)(C)NC(C)(C)C2)cc1OC
InChIKey: VCQXNHXZRZZKPC-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 350.46, ALogP 2.75, HBA 5, HBD 2, PSA 68.82, QED 0.85
Compound (SMILES): O=C(OCCOCCNC1=NS(=O)(=O)c2ccccc21)c1ccncc1
InChIKey: BTZSASONLOUMTO-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 375.41, ALogP 0.99, HBA 7, HBD 1, PSA 106.95, QED 0.57
Compound (SMILES): Cc1[nH]c2ccc(C(=O)Nc3ccc(F)cc3)cc2c1C
InChIKey: XNKSLFPEENPXKQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 282.32, ALogP 4.18, HBA 1, HBD 2, PSA 44.89, QED 0.73
Compound (SMILES): C=CCN(c1ccc(C(=O)NCCSc2ccccc2)cc1)S(C)(=O)=O
InChIKey: GMHLIRFUGHKROV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 390.53, ALogP 3.16, HBA 4, HBD 1, PSA 66.48, QED 0.41
Compound (SMILES): COc1ccc(NC2c3ncccc3C(=O)N2Cc2ccccc2)c(OC)c1
InChIKey: RXTSILZPGRKFDP-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 375.43, ALogP 3.87, HBA 5, HBD 1, PSA 63.69, QED 0.71
Compound (SMILES): CC1CCN(c2nn3c(=O)c(C(=O)NCCCOC(C)C)cnc3s2)CC1
InChIKey: IEVOFEFJLRBYCU-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 393.51, ALogP 1.93, HBA 8, HBD 1, PSA 88.83, QED 0.72
Compound (SMILES): O=c1cccccc1NN=C1CCCCC1
InChIKey: XADINUBCUPOOON-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 216.28, ALogP 2.78, HBA 3, HBD 1, PSA 41.46, QED 0.77
Compound (SMILES): Cc1cc(C(=O)Nc2sc3c(c2C#N)CCC3)no1
InChIKey: GVFCSNMGSRACHX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 273.32, ALogP 2.66, HBA 5, HBD 1, PSA 78.92, QED 0.91
Compound (SMILES): NC(=NOS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccncc1
InChIKey: ACPPMIIJWUHOOW-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 322.3, ALogP 1.02, HBA 7, HBD 1, PSA 137.78, QED 0.38
Compound (SMILES): Cc1nc2c(C(=O)NCc3ccccc3Cl)cnn2c(O)c1Cl
InChIKey: ZBAXVXRUUDNYEW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 351.19, ALogP 2.98, HBA 5, HBD 2, PSA 79.52, QED 0.76
Compound (SMILES): CC(=NNC(=O)c1ccc(O)cc1)c1ccc2c(c1)Nc1ccccc1S2
InChIKey: ADFBGCZUZKLTKQ-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late-stage luminescence-based cell-based dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1): Synthesized analogs. (Class of assay: confirmatory) [Related pubchem assays: 1796 (Summary AID (NOX1 inhibitors)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 1792 (Primary Screen (NOX1 inhibitors)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibition)), 2556 (Dose response counterscreen (Xanthine Oxidase inhibitors)), 2538 (Dose response (NOX1 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 375.45, ALogP 4.75, HBA 5, HBD 3, PSA 73.72, QED 0.36
Compound (SMILES): COc1ccc2c(c1OC)C(=O)OC2[C@H]1c2cc3c(cc2CCN1C)OCO3
InChIKey: JZUTXVTYJDCMDU-MRTLOADZSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 383.4, ALogP 2.87, HBA 7, HBD 0, PSA 66.46, QED 0.76
Compound (SMILES): O=C(CSc1ncc(S(=O)(=O)c2ccc(Cl)cc2)c(=O)[nH]1)Nc1ccc2c(c1)OCCO2
InChIKey: UQKPVQCLEHEBMC-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 493.95, ALogP 2.76, HBA 8, HBD 2, PSA 127.45, QED 0.4
Compound (SMILES): CCOc1ccc(N2C(=O)CSC2=S)cc1
InChIKey: FDDUMUCIBCSUHO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 253.35, ALogP 2.45, HBA 4, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: VPDAMEWDQFFXRN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 353.83, ALogP 2.35, HBA 3, HBD 3, PSA 101.29, QED 0.77
Compound (SMILES): O=C(NCc1cccnc1)C1CC(c2ccccc2O)=NO1
InChIKey: LRRGZNPEZTVXBR-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 297.31, ALogP 1.6, HBA 5, HBD 2, PSA 83.81, QED 0.9
Compound (SMILES): C1COCCNCCOCCOCCN1
InChIKey: STHIZMRUXPMSCW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 218.3, ALogP -0.77, HBA 5, HBD 2, PSA 51.75, QED 0.56
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2cc(-c3ccc4c(c3)OCO4)on2)cc1
InChIKey: PFMINWBPRHDRDU-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 350.33, ALogP 3.53, HBA 6, HBD 1, PSA 90.66, QED 0.72
Compound (SMILES): Cc1ccc(C)c(NC(=O)C(Sc2nc3ccccc3c(=O)n2CC(C)C)c2ccccc2)c1
InChIKey: ARZYNFQOZNAYTJ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 471.63, ALogP 6.14, HBA 5, HBD 1, PSA 63.99, QED 0.26
Compound (SMILES): CC(C)CNC(=O)c1cccc(NC(=O)c2ccc(NC(=O)c3ccco3)cc2)c1
InChIKey: YBFSZAQHMJKSHG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 405.45, ALogP 4.17, HBA 4, HBD 3, PSA 100.44, QED 0.55
Compound (SMILES): O=C1CCCN2N=C(SCC(=O)Nc3ccc(Br)cc3)SC2=N1
InChIKey: CSQHGOGLOXFPGS-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
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 inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  11955 nM (pChEMBL 4.921999931335449)
Descriptors: MW 413.32, ALogP 3.12, HBA 6, HBD 1, PSA 74.13, QED 0.82
Compound (SMILES): COc1ccc(N(CC(=O)NCCSC(C)(C)C)S(C)(=O)=O)c(OC)c1
InChIKey: IEESFUNMISBBHE-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 404.55, ALogP 2.12, HBA 6, HBD 1, PSA 84.94, QED 0.63
Compound (SMILES): NC(=O)C1CCN(c2nc(-c3ccc4c(c3)OCCO4)cs2)CC1
InChIKey: ZABRHNDJMHAVOF-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 345.42, ALogP 2.28, HBA 6, HBD 1, PSA 77.68, QED 0.92
Compound (SMILES): O=C1C2C(c3ccccc3)CC=CC2C(c2ccc(C(F)(F)F)cc2)N1Cc1ccccc1
InChIKey: WYYXBFAZCDHMPY-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 447.5, ALogP 6.77, HBA 1, HBD 0, PSA 20.31, QED 0.4
Compound (SMILES): O=C(NCc1nc2ccccc2[nH]1)C1=C[C@@H](C2CC2)C[C@@H](OCc2ccc(CO)cc2)O1
InChIKey: BYWQTSOBKHONAO-DVECYGJZSA-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 433.51, ALogP 3.54, HBA 5, HBD 3, PSA 96.47, QED 0.5