lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C)n1NC(=O)c1ccccc1O
InChIKey: NBVFQUYAOPQBOU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 230.27, ALogP 2.19, HBA 3, HBD 2, PSA 54.26, QED 0.83
Compound (SMILES): O=S(=O)(NC(=Nc1ccc(F)cc1F)c1ccccc1)c1ccccc1
InChIKey: LNRLYLOKSQTKBM-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 372.4, ALogP 4.02, HBA 3, HBD 1, PSA 58.53, QED 0.56
Compound (SMILES): Cc1cc(C)nc(N=C(Nc2ccc(F)c(Cl)c2)NS(=O)(=O)Cc2ccccc2)n1
InChIKey: BJQJLORUTVWWQO-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 447.92, ALogP 4.11, HBA 5, HBD 2, PSA 96.34, QED 0.45
Compound (SMILES): COc1ccc2nc(SCCC(=O)O)cc(C)c2c1
InChIKey: UXZCREZQFHJZLJ-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 277.35, ALogP 3.12, HBA 4, HBD 1, PSA 59.42, QED 0.85
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NCCOc2ccccc2)c(C)c1-n1cnnn1
InChIKey: MBAACVNYASGERO-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 387.47, ALogP 1.94, HBA 7, HBD 1, PSA 99, QED 0.62
Compound (SMILES): Cc1ccc(C)c(NP(C)(=O)Oc2ccccc2)c1
InChIKey: LEZYQJFVPBGRQO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 275.29, ALogP 4.62, HBA 2, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): COc1cc(/C=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2N2CCOCC2)ccc1O
InChIKey: WUIWMJGKUBDHBR-SFQUDFHCSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 424.41, ALogP 2.38, HBA 8, HBD 1, PSA 117.74, QED 0.45
Compound (SMILES): COc1ccc(-n2ncc3c(NCCCn4ccnc4)ncnc32)cc1
InChIKey: GGFNTNFAOUSLAS-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 349.4, ALogP 2.52, HBA 8, HBD 1, PSA 82.68, QED 0.52
Compound (SMILES): CCOc1ccc(CCNC(=O)c2cccc3c2C(=O)N(CCOC)C3)cc1OCC
InChIKey: MFZGQEKUQCUYBA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 426.51, ALogP 3.06, HBA 5, HBD 1, PSA 77.1, QED 0.6
Compound (SMILES): Cc1cc(NC(=O)c2cc(-c3cccc(Cl)c3)on2)no1
InChIKey: VRCVXGFLMTWPJV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 303.71, ALogP 3.54, HBA 5, HBD 1, PSA 81.16, QED 0.8
Compound (SMILES): Cc1cc(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C)c(C)n1CC1CCCO1
InChIKey: OCGOOLOLOULYMW-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 444.99, ALogP 4.71, HBA 7, HBD 0, PSA 61.94, QED 0.39
Compound (SMILES): CNC(=O)N(c1ccccc1)c1ccccc1
InChIKey: IMFYAZJNDOZIFV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: HTS Discovery of Chemical Inhibitors of HePTP, a Leukemia Target. Inhibition of phosphatase activity by colorimetric assay of released free phosphate (BioMol green). Secondary Screen (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 226.28, ALogP 3.16, HBA 1, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): Cc1ccc(NC(=O)CCC(=O)NNC(=O)COc2ccccc2)cc1C
InChIKey: YIKRAKSRJRVUQL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 369.42, ALogP 2.25, HBA 4, HBD 3, PSA 96.53, QED 0.65
Compound (SMILES): CNC(=O)c1ccccc1F
InChIKey: NAGFMACWWJYORB-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 153.16, ALogP 1.19, HBA 1, HBD 1, PSA 29.1, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN1C(=O)NC2(CCCc3ccccc32)C1=O
InChIKey: KNKMXGWHUQIJKO-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 470.55, ALogP 1.97, HBA 5, HBD 2, PSA 115.89, QED 0.65
Compound (SMILES): CCCc1nc(-c2cc3ccc(C)cc3nc2O)no1
InChIKey: ZQCNVMCGYKFOIC-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 269.3, ALogP 3.25, HBA 5, HBD 1, PSA 72.04, QED 0.79
Compound (SMILES): CCOc1ccccc1C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: SQCFFGVEWMLEAK-IBGZPJMESA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 354.45, ALogP 3.16, HBA 3, HBD 2, PSA 67.43, QED 0.77
Compound (SMILES): Cc1nonc1OCCn1c([N+](=O)[O-])cnc1C
InChIKey: XUPYYDFHGUADGV-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 253.22, ALogP 0.87, HBA 8, HBD 0, PSA 109.11, QED 0.57
Compound (SMILES): O=c1cc(CSc2nnc(Nc3ccccc3)s2)nc2sccn12
InChIKey: CVSQXLKBEXFLKJ-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 373.49, ALogP 3.64, HBA 9, HBD 1, PSA 72.18, QED 0.54
Compound (SMILES): COc1cc(OC)cc(N(C(=O)C2COc3ccccc3O2)C(C(=O)NC2CCCCC2)c2ccc(O)cc2)c1
InChIKey: FBHCUXILRORYPG-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 546.62, ALogP 4.77, HBA 7, HBD 2, PSA 106.56, QED 0.42
Compound (SMILES): Cc1cc(C)n(Cc2ccc(C(=O)Nc3cccc(Br)c3)o2)n1
InChIKey: HJESFMONCIKKSO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 374.24, ALogP 4.16, HBA 4, HBD 1, PSA 60.06, QED 0.75
Compound (SMILES): COC(=O)c1[nH]nc(C(=O)OC(C)(C)C)c1-c1ccccc1
InChIKey: AURORFYANQYGEG-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 302.33, ALogP 2.82, HBA 5, HBD 1, PSA 81.28, QED 0.88
Compound (SMILES): CN(C)CCCSc1nc(-c2ccccc2)nc2c1CCC2
InChIKey: AZYBPQSWPOOMFP-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for neuropeptide Y receptor Y2 (NPY-Y2): Cell-based high throughput assay to measure NPY-Y1 antagonism. (Class of assay: confirmatory) [Related pubchem assays: 1256, 793, 1257 ]
Measurement: IC50 = 7326 nM (pChEMBL 5.130000114440918)
Descriptors: MW 313.47, ALogP 3.68, HBA 4, HBD 0, PSA 29.02, QED 0.46
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1
InChIKey: NGWOXLWQPABTCM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 429.42, ALogP 3.43, HBA 5, HBD 0, PSA 83.76, QED 0.55
Compound (SMILES): Cn1c(CNC(=O)C2CCCCC2)cc2cc(Cl)ccc21
InChIKey: UBBVGKQQOFZHDV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 304.82, ALogP 4.03, HBA 2, HBD 1, PSA 34.03, QED 0.91
Compound (SMILES): Cc1ccccc1NC(=O)/C(=C/c1cccs1)NC(=O)c1ccco1
InChIKey: ORUBCZHUGSWZCU-VBKFSLOCSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 352.42, ALogP 4.06, HBA 4, HBD 2, PSA 71.34, QED 0.68
Compound (SMILES): COc1ccc(Nc2nc(C)nc3c2oc2ccccc23)cc1
InChIKey: ZGQCLLUPNYNBQX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 305.34, ALogP 4.44, HBA 5, HBD 1, PSA 60.18, QED 0.61
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)n1
InChIKey: UUJWTXRQQUTVQR-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 272.26, ALogP 2.94, HBA 4, HBD 2, PSA 97.16, QED 0.66
Compound (SMILES): COc1cccc(C(=O)NNS(=O)(=O)c2ccc(C)cc2)c1
InChIKey: CAEXBMMLMUKZAS-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 320.37, ALogP 1.63, HBA 4, HBD 2, PSA 84.5, QED 0.82
Compound (SMILES): Cc1cccc(OCCSc2nnc(-c3ccoc3C)n2C)c1
InChIKey: VSIUKDCPDWLRLV-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 329.43, ALogP 3.86, HBA 6, HBD 0, PSA 53.08, QED 0.51
Compound (SMILES): COc1ccccc1Nc1nc(-c2c(C)[nH]c3ccccc23)cs1
InChIKey: XGBPUZLDMSIPHG-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PUBCHEM_BIOASSAY: HTS using DiI-HDL to assay lipid transfer in ldlA[SR-BI] cells Measured in Cell-Based System Using Plate Reader - 2085-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488952]
Measurement: AC50 = 19404 nM (pChEMBL 4.710000038146973)
Descriptors: MW 335.43, ALogP 5.35, HBA 4, HBD 2, PSA 49.94, QED 0.53
Compound (SMILES): CCC(C)n1c(SCC(=O)NCc2ccco2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: FJQAOLQUFRELET-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 519.65, ALogP 2.94, HBA 9, HBD 1, PSA 119.56, QED 0.41
Compound (SMILES): Nc1cccc(C(=O)Nc2ccco2)c1
InChIKey: XSMLPTMYUBIFCA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: PUBCHEM_BIOASSAY: GASC-1 histone demethylase dose retest Measured in Cell-Free Homogeneous System Using Plate Reader - 2043-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2123]
Measurement: AC50 = 27530 nM (pChEMBL 4.559999942779541)
Descriptors: MW 202.21, ALogP 2.11, HBA 3, HBD 2, PSA 68.26, QED 0.73
Compound (SMILES): CC(C)(C)NC(=O)NC(=O)COC(=O)c1cccc(OC(F)F)c1
InChIKey: AKRVPFCWJXXIDV-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 344.31, ALogP 2.07, HBA 5, HBD 2, PSA 93.73, QED 0.8
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cn1)C1CC2CCC1C2
InChIKey: UWGOAWCXZGHPCT-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 261.28, ALogP 2.36, HBA 4, HBD 1, PSA 85.13, QED 0.67
Compound (SMILES): Cc1cc(O)c2c(C)c(CC(=O)N3CCN(C(=O)C4COc5ccccc5O4)CC3)c(=O)oc2c1
InChIKey: VUZXMLQCTBDVIX-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 478.5, ALogP 2.17, HBA 7, HBD 1, PSA 109.52, QED 0.57
Compound (SMILES): CCC(NNc1ccccc1)=C1C(=O)N(C)C(=O)N(C)C1=O
InChIKey: KLCWJKHTVPHREX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 302.33, ALogP 1.32, HBA 5, HBD 2, PSA 81.75, QED 0.5
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CC(NC(=O)c2ccccc2)c2ccccc2)cc1
InChIKey: GYXPITQGZVBQBI-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 401.47, ALogP 4.14, HBA 3, HBD 3, PSA 87.3, QED 0.56
Compound (SMILES): Cc1cc(Oc2ccc(C#N)cc2)nc(N2CCOCC2)n1
InChIKey: NFYMPMPIQGZZNA-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 296.33, ALogP 2.29, HBA 6, HBD 0, PSA 71.27, QED 0.87
Compound (SMILES): CCSc1nsc(NC(=O)Nc2ccccc2OC)n1
InChIKey: LLBWZMUUHIXAGA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 310.4, ALogP 3.3, HBA 6, HBD 2, PSA 76.14, QED 0.83
Compound (SMILES): O=C(Cc1ccc(Br)cc1)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1
InChIKey: IKCIQKRQYMILJS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 453.36, ALogP 3.09, HBA 4, HBD 2, PSA 84.5, QED 0.68
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(C)cc2)S/C(=C\c2cn(CC(=O)NCC3CCCO3)c3ccccc23)C1=O
InChIKey: YXCONIWPCSUBRD-MYYYXRDXSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 7598.93 nM (pChEMBL 5.119999885559082)
Descriptors: MW 545.66, ALogP 4.79, HBA 8, HBD 2, PSA 98.66, QED 0.23
Compound (SMILES): O=C(NN=C1CCCCCCCCCCC1)c1cccnc1
InChIKey: ZBRQVVMTFOOYET-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 301.43, ALogP 4.47, HBA 3, HBD 1, PSA 54.35, QED 0.82
Compound (SMILES): COc1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc2)cc1
InChIKey: RPENSLBIJFHXBL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 466.56, ALogP 2.53, HBA 6, HBD 1, PSA 91.84, QED 0.58
Compound (SMILES): COC(=O)c1cn(NC(=O)Cc2ccc(OC)c(OC)c2)c(=O)c2ccccc12
InChIKey: YSPAPTPLDZYBKQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 396.4, ALogP 2.12, HBA 7, HBD 1, PSA 95.86, QED 0.64
Compound (SMILES): O=C1c2cccnc2C(=O)N1Cc1ccco1
InChIKey: YGLQDMONWCTOMG-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 228.21, ALogP 1.47, HBA 4, HBD 0, PSA 63.41, QED 0.73
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C(C)Sc1ccccc1
InChIKey: CKZAPLWWNCYVHM-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 378.52, ALogP 3.36, HBA 4, HBD 1, PSA 66.48, QED 0.78
Compound (SMILES): C=CCn1c(C)cc(C(=O)CN2C(=O)c3ccccc3C2=O)c1C
InChIKey: CPQXWBRAMROFKM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 322.36, ALogP 2.77, HBA 4, HBD 0, PSA 59.38, QED 0.48
Compound (SMILES): O=C(CCNS(=O)(=O)c1cccc2nsnc12)N1CCc2ccccc21
InChIKey: RKPSBYXCCHWGHK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 388.47, ALogP 1.95, HBA 6, HBD 1, PSA 92.26, QED 0.72
Compound (SMILES): CCOc1ccc(N(CC(=O)NCc2ccc(OC)cc2)S(C)(=O)=O)cc1
InChIKey: ZWTKJUXHWYVRCF-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 392.48, ALogP 2.18, HBA 5, HBD 1, PSA 84.94, QED 0.71
Compound (SMILES): O=C1CCCc2oc3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3c21
InChIKey: CEYISJWRSXTATM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 392.44, ALogP 4.3, HBA 5, HBD 1, PSA 89.27, QED 0.56
Compound (SMILES): c1ccc(-c2nnc(CSc3nncs3)o2)cc1
InChIKey: QFSDOXKXRNXFPB-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 276.35, ALogP 2.88, HBA 7, HBD 0, PSA 64.7, QED 0.68
Compound (SMILES): COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)NC2CCCC2)cc1
InChIKey: DETQERDYXKKKNP-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 425.56, ALogP 3.36, HBA 7, HBD 1, PSA 73.97, QED 0.56
Compound (SMILES): CC(=O)NC1C(OC(=O)Cc2ccccc2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIKey: IFFBJMVVZVNCMK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 465.46, ALogP 0.43, HBA 10, HBD 1, PSA 143.53, QED 0.42
Compound (SMILES): Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)NCc3ccc4c(c3)OCO4)cc12
InChIKey: CUBSTUYZEQYVEV-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 439.92, ALogP 4.77, HBA 6, HBD 1, PSA 65.38, QED 0.49
Compound (SMILES): CCC(=O)c1ccccc1OCCN1CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: WBFFYNMHSBKOMU-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 352.48, ALogP 3.48, HBA 4, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): Cc1ccc(NC(S)=NCCC2=CCCCC2)cc1
InChIKey: UGJYLIFFGBUAKC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 274.43, ALogP 4.58, HBA 1, HBD 2, PSA 24.39, QED 0.36
Compound (SMILES): Cc1ccccc1C(=O)Oc1ccc(Cl)cc1C(=S)N1CCOCC1
InChIKey: GSYVKEDUQJAEBH-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 375.88, ALogP 3.88, HBA 4, HBD 0, PSA 38.77, QED 0.46
Compound (SMILES): O=C(C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCCCCO)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: IZLJQDMHULWICH-AMGIVPHBSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 573.48, ALogP 4.03, HBA 7, HBD 1, PSA 80.7, QED 0.45
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CNc1ccccc1N1CCOCC1
InChIKey: IOYPUNFVJGPEHX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 375.86, ALogP 3.24, HBA 5, HBD 2, PSA 62.83, QED 0.81
Compound (SMILES): Cc1ccc(S(=O)(=O)N2c3ccccc3OCC2C(C)(C)C)cc1
InChIKey: UZWMAQFSIQJRBM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 345.46, ALogP 4, HBA 3, HBD 0, PSA 46.61, QED 0.83
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccccn2)cc1
InChIKey: GFHMCCZEIHMATM-JXMROGBWSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 239.27, ALogP 2.99, HBA 3, HBD 0, PSA 39.19, QED 0.61
Compound (SMILES): COCCNC(=O)c1cc2c(=O)n(C)c3ccccc3c2n1C
InChIKey: QAVULAMJNLYBAI-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 313.36, ALogP 1.41, HBA 5, HBD 1, PSA 65.26, QED 0.74
Compound (SMILES): CN(C)C(=O)CSc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1
InChIKey: PXEPOBVKFGYCIZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 339.42, ALogP 2.97, HBA 4, HBD 1, PSA 66.06, QED 0.57
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCOCC3)ccc2C)cc1C
InChIKey: XNUQZJWIJZXKGC-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 388.49, ALogP 2.89, HBA 4, HBD 1, PSA 75.71, QED 0.87
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c3ccccc3n2)o1
InChIKey: FMHHBJHIEYEQCY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 415.47, ALogP 4.9, HBA 4, HBD 0, PSA 49.58, QED 0.48
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c1C
InChIKey: MQKBNLXRYPLRAF-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 496.51, ALogP 2.01, HBA 8, HBD 1, PSA 132.07, QED 0.43
Compound (SMILES): CCOC(=O)c1cc(NC(=O)NC2CCCCC2)c(C)nc1C
InChIKey: NLRQDDQJDHPCCA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 319.41, ALogP 3.33, HBA 4, HBD 2, PSA 80.32, QED 0.83
Compound (SMILES): Cc1cc(C)c2nc(-c3cccnc3)cc(C(=O)NC(C)c3cnn(C)c3C)c2c1
InChIKey: UCGMQVUQQSQWRA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 399.5, ALogP 4.45, HBA 5, HBD 1, PSA 72.7, QED 0.55
Compound (SMILES): CN1C/C(=C/c2ccsc2)C(=O)/C(=C/c2ccsc2)C1
InChIKey: QIUGECRHWDEVQX-GEMWTQJRSA-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 301.44, ALogP 3.79, HBA 4, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): COc1cc(NC(=O)COc2c(C)cc(C)cc2[N+](=O)[O-])c(OC)cc1Cl
InChIKey: MYUWWBNGGBKMAE-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 394.81, ALogP 3.9, HBA 6, HBD 1, PSA 99.93, QED 0.56
Compound (SMILES): COc1c(F)c(F)c(C(=O)O)c(Nc2ccc(C)cc2)c1F
InChIKey: VQCJXPKDVQEPEC-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 311.26, ALogP 3.86, HBA 3, HBD 2, PSA 58.56, QED 0.84
Compound (SMILES): CC1Cc2ccccc2N1Cc1cccc(S(=O)(=O)N(C)C)c1
InChIKey: BQODYDMJEHLGFO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 330.45, ALogP 2.89, HBA 3, HBD 0, PSA 40.62, QED 0.87
Compound (SMILES): CN(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Cl)c1ccccc1
InChIKey: YXUJTGNROCDWJA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 348.74, ALogP 3.07, HBA 5, HBD 0, PSA 89.75, QED 0.47
Compound (SMILES): O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: ABBUYULXHGVMLQ-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 473.47, ALogP 0.96, HBA 9, HBD 1, PSA 153.74, QED 0.41
Compound (SMILES): CCc1ccc(NC(=O)N(CCCOC(C)C)C2CCN(C(C)=O)CC2)cc1
InChIKey: YIZITIBEZFSHFK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 389.54, ALogP 3.91, HBA 3, HBD 1, PSA 61.88, QED 0.69
Compound (SMILES): CCCCNC(C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1
InChIKey: UVSIVPVDCGEWPW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 406.28, ALogP 4.43, HBA 4, HBD 2, PSA 84.27, QED 0.39
Compound (SMILES): Cc1ccc(C(=O)OCC(=O)NCc2ccco2)cc1
InChIKey: SBLZVUKDVCDQCA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 273.29, ALogP 2.06, HBA 4, HBD 1, PSA 68.54, QED 0.85
Compound (SMILES): C=CCc1ccc(OCCCCNC2CCCC2)c(OC)c1.O=C(O)C(=O)O
InChIKey: BTUFMZKXHCWKRR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 303.45, ALogP 4.11, HBA 3, HBD 1, PSA 30.49, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)NCC(=O)OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)cc1
InChIKey: ZFGIYMMYJYDQCN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 429.78, ALogP 2.97, HBA 5, HBD 2, PSA 97.39, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)CSc2nccn2Cc2ccco2)c(C)c1
InChIKey: IAKJTJIAZHBLBH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 341.44, ALogP 3.87, HBA 5, HBD 1, PSA 60.06, QED 0.69
Compound (SMILES): COc1cc2c(cc1OC)-c1cc(Nc3cccc(C)c3)nc(=O)n1CC2
InChIKey: BUXHCEJLLKQAGC-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 363.42, ALogP 3.54, HBA 6, HBD 1, PSA 65.38, QED 0.77
Compound (SMILES): CCCC1C(c2ccco2)NC(c2ccco2)CC1(C)O.O=C(O)C(=O)O
InChIKey: BOWDJENQGLZOHW-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 289.37, ALogP 3.82, HBA 4, HBD 2, PSA 58.54, QED 0.9
Compound (SMILES): CCn1c(-c2ccccc2Cl)nn(CC(=O)Nc2cc(Cl)ccc2Cl)c1=S
InChIKey: BWTNXPOPZSPNBB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 441.77, ALogP 5.7, HBA 5, HBD 1, PSA 51.85, QED 0.52
Compound (SMILES): Cc1cc(-c2ccc(Cl)cc2)c(C#N)c(N)n1
InChIKey: OIADGIDTZVRINS-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT3 activation. (Class of assay: confirmatory) [Related pubchem assays: 1267, 871, 932, 1309, 1318 ]
Measurement: IC50 = 5903 nM (pChEMBL 5.230000019073486)
Descriptors: MW 243.7, ALogP 3.16, HBA 3, HBD 1, PSA 62.7, QED 0.84
Compound (SMILES): C=C1c2cc(C)c(C)cc2NC(=O)N1c1ccccc1
InChIKey: ORPWCBBBYPPRIJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 264.33, ALogP 4.33, HBA 1, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): Cl.O=C(Nc1ccc(C(=O)OC[C@@H]2CCCN3CCCC[C@H]23)cc1)c1cccc(Br)c1
InChIKey: BQHWSDJYDGRGTO-MGBOEYOKSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 471.4, ALogP 5.12, HBA 4, HBD 1, PSA 58.64, QED 0.62
Compound (SMILES): CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2c4ccccc4C=NN2[C@@H]3C(C)=O)cc1
InChIKey: MLRNODBQBXSTEP-PLACYPQZSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 401.42, ALogP 2.36, HBA 6, HBD 0, PSA 87.12, QED 0.58
Compound (SMILES): O=C1C2C3c4ccccc4C(c4ccccc43)C2C(=O)N1c1cccnc1
InChIKey: IIUBZRGDLLXHNT-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 352.39, ALogP 3.48, HBA 3, HBD 0, PSA 50.27, QED 0.63
Compound (SMILES): CCOc1ccc(N(Cc2cc3ccc(C)cc3nc2O)C(=O)COC)cc1
InChIKey: YIXRDLWLEVVBGN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 380.44, ALogP 3.83, HBA 5, HBD 1, PSA 71.89, QED 0.67
Compound (SMILES): Cc1noc(C(=O)Nc2cccnc2)c1Cl
InChIKey: PCBOWUMFODXMSI-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 = 100 nM (pChEMBL 7)
Descriptors: MW 237.65, ALogP 2.28, HBA 4, HBD 1, PSA 68.02, QED 0.87
Compound (SMILES): O=C(NNc1cccc(Cl)n1)c1ccc(Cl)cc1Cl
InChIKey: VACCZKJORKAJGP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 316.58, ALogP 3.8, HBA 3, HBD 2, PSA 54.02, QED 0.67