lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CSc1nc2ccccc2[nH]1)Nc1ccc2c(c1)CCC2
InChIKey: NVQBFSJQBZVYJC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 323.42, ALogP 3.78, HBA 3, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): Cn1cc(CCC(=O)N2CCC3(CC2)OCCO3)c2ccccc21
InChIKey: POVSTSAHDSXLQF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 328.41, ALogP 2.48, HBA 4, HBD 0, PSA 43.7, QED 0.87
Compound (SMILES): COCCn1nnnc1C(C(C)C)N1CCC(Cc2ccccc2)CC1.Cl
InChIKey: MNBZJNBBOLQFDH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 357.5, ALogP 2.97, HBA 6, HBD 0, PSA 56.07, QED 0.73
Compound (SMILES): CCC(C)NC(=O)CSc1nc(O)c2c(-c3ccccc3)csc2n1
InChIKey: GGXJYBVCEFCUQL-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 373.5, ALogP 4.07, HBA 6, HBD 2, PSA 75.11, QED 0.5
Compound (SMILES): O=C1NC(c2ccncc2)Nc2sc3c(c21)CCCC3
InChIKey: XZJHMKMMWKCEGN-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 285.37, ALogP 2.88, HBA 4, HBD 2, PSA 54.02, QED 0.85
Compound (SMILES): CC(C)c1ccc(NC(=O)Cc2c(C(=O)O)n(C)c3ccccc23)cc1
InChIKey: FCMYMNLZSIHJHP-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 6730 nM (pChEMBL 5.170000076293945)
Descriptors: MW 350.42, ALogP 4.18, HBA 3, HBD 2, PSA 71.33, QED 0.72
Compound (SMILES): CCOC(=O)CN(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCC1)c1ccccc1OCC
InChIKey: DNKPWGWSAXYBOD-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 499.56, ALogP 2.6, HBA 7, HBD 2, PSA 127.18, QED 0.43
Compound (SMILES): O=S(=O)(NCc1ccccc1)c1ccc2c(c1)OCCO2
InChIKey: VROLAYPEQMZLHQ-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 305.36, ALogP 1.94, HBA 4, HBD 1, PSA 64.63, QED 0.94
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc2c(C)cc(=O)oc2c1
InChIKey: BUEUUNZKRKEIHH-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 309.32, ALogP 3.36, HBA 4, HBD 1, PSA 68.54, QED 0.75
Compound (SMILES): COc1ccc(-c2nnn(Cc3ccccc3)n2)cc1
InChIKey: LCTHWPDKZFAEED-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 266.3, ALogP 2.4, HBA 5, HBD 0, PSA 52.83, QED 0.73
Compound (SMILES): OCCCNc1c2c(nc3cc(-c4ccc(Cl)cc4)nn13)CCC2
InChIKey: WEVQOTRBNFMKNH-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 342.83, ALogP 3.33, HBA 5, HBD 2, PSA 62.45, QED 0.7
Compound (SMILES): O=C(COC(=O)c1ccco1)NC1CCCCC1
InChIKey: ICYBLCSTCIVYBL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 251.28, ALogP 1.89, HBA 4, HBD 1, PSA 68.54, QED 0.83
Compound (SMILES): COc1ccc(N(CC(=O)NC2CCCC2)C(=O)Cn2nnc(-c3ccc(OC)c(OC)c3)n2)cc1
InChIKey: MXXDFDLLDMZLAR-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 494.55, ALogP 2.46, HBA 9, HBD 1, PSA 120.7, QED 0.46
Compound (SMILES): CC(=O)Nc1ccc(S(C)(=O)=O)c(C)c1
InChIKey: SJYDMRYFPWUZSY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 227.28, ALogP 1.36, HBA 3, HBD 1, PSA 63.24, QED 0.83
Compound (SMILES): COc1cccc(/C=C2\SC(=S)N(CCCC(=O)Nc3cc(C)on3)C2=O)c1
InChIKey: VCVJOKOIBXSMMG-PTNGSMBKSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 417.51, ALogP 3.61, HBA 7, HBD 1, PSA 84.67, QED 0.54
Compound (SMILES): COc1ccc(O)c(C(=O)c2cc(SCC(=O)O)c3nc4sc5c(c4c(=O)n3c2)CCCC5)c1
InChIKey: VVQZEWVOOOTEQG-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 496.57, ALogP 3.91, HBA 9, HBD 2, PSA 118.2, QED 0.3
Compound (SMILES): Cc1ccc(C)c(-c2csc(-c3cccnc3)n2)c1
InChIKey: MIYVXAOHVGQLSK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 266.37, ALogP 4.49, HBA 3, HBD 0, PSA 25.78, QED 0.68
Compound (SMILES): CCN1C(=O)c2cccc3c(Cl)ccc(c23)C1=O
InChIKey: WSCRTPWHGXXZQR-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 259.69, ALogP 3.11, HBA 2, HBD 0, PSA 37.38, QED 0.74
Compound (SMILES): CCCN=C(S)N1CCN(CC)CC1.O=C(O)C(=O)O
InChIKey: SVWUAMPTOSHKLT-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 215.37, ALogP 1.32, HBA 2, HBD 1, PSA 18.84, QED 0.43
Compound (SMILES): FC(F)(F)c1cccc(Cc2noc(CN3CCCC(OCc4ccccn4)C3)n2)c1
InChIKey: GXRNHCPKVSWXAW-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 432.45, ALogP 4.26, HBA 6, HBD 0, PSA 64.28, QED 0.56
Compound (SMILES): CC(C)c1ccc(N2CC(C(=O)Nc3nccs3)CC2=O)cc1
InChIKey: JPJZGVDSMSWDPD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 329.43, ALogP 3.26, HBA 4, HBD 1, PSA 62.3, QED 0.94
Compound (SMILES): CCOc1ccc(NC(=O)c2ccccc2CO)cc1
InChIKey: ARAJZPPGAUPOAZ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 271.32, ALogP 2.83, HBA 3, HBD 2, PSA 58.56, QED 0.88
Compound (SMILES): CCn1c(SCc2cccc(C)c2)nnc1-c1ccc(C)cc1
InChIKey: TWNPPFNPUVSOFD-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 323.47, ALogP 4.87, HBA 4, HBD 0, PSA 30.71, QED 0.63
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O[Si](C)(C)C(C)(C)C
InChIKey: VEWIRKVNHZJDKT-QQJYNPJZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 514.65
Compound (SMILES): CCCCCC(=O)NNC(=S)NC(C)=O
InChIKey: UEZVBOAPPSWNQN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 231.32, ALogP 0.61, HBA 3, HBD 3, PSA 70.23, QED 0.38
Compound (SMILES): COc1cc(C(=O)OCc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC
InChIKey: BQYSBNRFOOXCSU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.32, ALogP 2.98, HBA 7, HBD 0, PSA 97.13, QED 0.43
Compound (SMILES): CC(=O)c1ccc2cccc3c2c1N=CN3C
InChIKey: VKJQFNRCZGVCOT-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 224.26, ALogP 3.15, HBA 3, HBD 0, PSA 32.67, QED 0.7
Compound (SMILES): Cn1c(C(O)C(O)c2ccccc2)nc2ccccc21
InChIKey: ZTOGQAVRCDLHLI-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 268.32, ALogP 2.34, HBA 4, HBD 2, PSA 58.28, QED 0.77
Compound (SMILES): CCSc1c(C(=O)NC)ccc2c1C(=O)c1ccccc1C2=O
InChIKey: SLCLFCFWDHBVAX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 325.39, ALogP 2.93, HBA 4, HBD 1, PSA 63.24, QED 0.75
Compound (SMILES): CCCOc1cccc(-c2cc(C(=O)NN=C(S)NCC)c3ccccc3n2)c1
InChIKey: YHHRQXSHKHJEAT-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 408.53, ALogP 4.23, HBA 4, HBD 3, PSA 75.61, QED 0.24
Compound (SMILES): NC(S)=Nc1cccc2cccnc12
InChIKey: FPTWSXFODBCVFM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 203.27, ALogP 2.11, HBA 2, HBD 2, PSA 51.27, QED 0.42
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4ccc([N+](=O)[O-])o4)cc3)sc2c1
InChIKey: OKUDLRWYVQPPKQ-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 437.43, ALogP 4.57, HBA 8, HBD 1, PSA 124.57, QED 0.27
Compound (SMILES): COc1ccc(CNCCC(c2ccc(F)cc2)c2ccc(OC(C)C)cc2)cc1OC
InChIKey: JSDVJMOIUAOCKP-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 437.56, ALogP 5.94, HBA 4, HBD 1, PSA 39.72, QED 0.38
Compound (SMILES): CCOCCCN1CN(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc21
InChIKey: FWNHZNPUSBEVER-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 432.93, ALogP 3.68, HBA 6, HBD 0, PSA 75.63, QED 0.53
Compound (SMILES): COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(CC(C)C)C=C2C1=O
InChIKey: OJWKZSVQJZZDIG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 401.46, ALogP 2.47, HBA 7, HBD 0, PSA 89.98, QED 0.48
Compound (SMILES): COc1ccc(NC(=S)NC(=O)c2cc3ccccc3o2)c(OC)c1
InChIKey: FRWYCXWNWRHDRR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 356.4, ALogP 3.58, HBA 5, HBD 2, PSA 72.73, QED 0.7
Compound (SMILES): Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)NCCc3ccccc3)o2)cc1
InChIKey: KSHCGUDJJFTYII-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 383.47, ALogP 3.53, HBA 4, HBD 1, PSA 76.38, QED 0.68
Compound (SMILES): CCCCN(CCCC)C(=O)c1nsnc1-c1ccccc1O
InChIKey: JHCFGQUKCJFDDS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 333.46, ALogP 3.95, HBA 5, HBD 1, PSA 66.32, QED 0.79
Compound (SMILES): CCCCC(CC)C(=O)Nc1ccc(C)c(O)c1
InChIKey: CVYDSMHOKYHPNH-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 249.35, ALogP 3.86, HBA 2, HBD 2, PSA 49.33, QED 0.8
Compound (SMILES): O=C(O)C1CCC(=O)N1C1CCCC1
InChIKey: KOWQULDTZZWUQW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 197.23, ALogP 1, HBA 2, HBD 1, PSA 57.61, QED 0.72
Compound (SMILES): Cc1cccc(OC(=O)c2ccncc2)c1C
InChIKey: MTNVEZQLODCNBV-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 227.26, ALogP 2.92, HBA 3, HBD 0, PSA 39.19, QED 0.58
Compound (SMILES): Cc1ccc(-c2noc(N=O)c2NO)cc1
InChIKey: CYWOQMBDVZMPPE-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 219.2, ALogP 2.85, HBA 6, HBD 2, PSA 87.72, QED 0.61
Compound (SMILES): Oc1ccccc1-c1cc(-c2ccco2)[nH]n1
InChIKey: VNCRDZGBWFUPGH-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 226.24, ALogP 3.04, HBA 3, HBD 2, PSA 62.05, QED 0.71
Compound (SMILES): CCCCc1ccc(/C=C(\C#N)C(N)=S)s1
InChIKey: SBUVOAYIBFERCL-VQHVLOKHSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 250.39, ALogP 3.28, HBA 3, HBD 1, PSA 49.81, QED 0.5
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1
InChIKey: AJVSSGNKSYTTHY-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 325.41, ALogP 2.7, HBA 4, HBD 1, PSA 44.81, QED 0.94
Compound (SMILES): Cc1cccc(NC(S)=NCc2ccccn2)c1
InChIKey: SSEDGHBVURXDHM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 257.36, ALogP 3.29, HBA 2, HBD 2, PSA 37.28, QED 0.5
Compound (SMILES): Cc1ccc(-n2nc(C)c3c2NC(=O)CSC3c2ccc3c(c2)OCO3)cc1
InChIKey: OOFJLPXTMMWITI-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 393.47, ALogP 3.99, HBA 6, HBD 1, PSA 65.38, QED 0.71
Compound (SMILES): O=C(O)CCCC(=O)Nc1cccc(-c2nc3ccccc3[nH]2)c1
InChIKey: XXBIWPWZSNCBJM-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 323.35, ALogP 3.42, HBA 3, HBD 3, PSA 95.08, QED 0.65
Compound (SMILES): COc1ccccc1/C=C/CN1CCCC(CCC(=O)NCc2ccccc2F)C1
InChIKey: STLANVPBNLOVOP-YRNVUSSQSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 410.53, ALogP 4.66, HBA 3, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): CC(C)CNS(=O)(=O)c1ccc(CCC(=O)O)cc1
InChIKey: VIEGXZPXGYXDFZ-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 285.37, ALogP 1.64, HBA 3, HBD 2, PSA 83.47, QED 0.8
Compound (SMILES): COc1ccc(CN2CCNC(=O)C2CC(=O)NCc2ccc(C)s2)c(OC)c1
InChIKey: OKURQSZNAOCBKN-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 417.53, ALogP 2.08, HBA 6, HBD 2, PSA 79.9, QED 0.69
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(O)c(CNCCN3CCOCC3)cc12
InChIKey: DIEQZPUBRSMDCG-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 367.45, ALogP 1.86, HBA 7, HBD 2, PSA 75.44, QED 0.65
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)c2ccc(NN)cc2)cc1
InChIKey: IULNVWCMNWGYSH-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 290.39, ALogP 2.93, HBA 4, HBD 2, PSA 72.19, QED 0.67
Compound (SMILES): CNS(=O)(=O)c1cccc(C(=O)OCC(=O)N2c3ccccc3CC2C)c1
InChIKey: GFIIJTKZYGPIAW-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 388.45, ALogP 1.73, HBA 5, HBD 1, PSA 92.78, QED 0.79
Compound (SMILES): CC(=O)N1CC(=O)Nc2ccc(Br)cc2C1c1ccc(F)cc1
InChIKey: AISFVIHYFYQLFO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 377.21, ALogP 3.48, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): Cc1cccc(Cn2c(C(C)O)nc3ccccc32)c1
InChIKey: LGMRTDDVDMYGIO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 266.34, ALogP 3.45, HBA 3, HBD 1, PSA 38.05, QED 0.79
Compound (SMILES): CCOC(=O)c1cc2ccccc2n1CCN(CC)CC.Cl
InChIKey: WVGYVRMDEVCROI-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 288.39, ALogP 3.16, HBA 4, HBD 0, PSA 34.47, QED 0.73
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CNC2CCCCCCC2)CC1.O=C(O)C(=O)O
InChIKey: OPSNBDCTVYOYKD-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 325.45, ALogP 1.99, HBA 4, HBD 1, PSA 61.88, QED 0.86
Compound (SMILES): NC(=O)C1(N2CCCCC2)CCN(C(=O)c2cccs2)CC1
InChIKey: YJSCIKKMSHRUOU-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 321.45, ALogP 1.69, HBA 4, HBD 1, PSA 66.64, QED 0.92
Compound (SMILES): [Br-].c1ccc(-c2c[n+](-c3ccccc3)c3n2CCS3)cc1
InChIKey: FTAMCKGIOAQWPY-UHFFFAOYSA-M
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  3050 nM (pChEMBL 5.515999794006348)
Descriptors: MW 279.39, ALogP 3.54, HBA 2, HBD 0, PSA 8.81, QED 0.65
Compound (SMILES): Cc1ccc(C)c(NC(=O)CN(C)C(=O)CCN2C(=O)c3ccccc3C2=O)c1
InChIKey: RLDMRPHRFBJWCC-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 393.44, ALogP 2.39, HBA 4, HBD 1, PSA 86.79, QED 0.76
Compound (SMILES): O=S(=O)(Nc1nc2ccccc2nc1Cl)c1ccc(Br)cc1
InChIKey: GFSLHDOVHKQJQL-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 398.67, ALogP 3.85, HBA 4, HBD 1, PSA 71.95, QED 0.73
Compound (SMILES): CCn1cc(C(=O)NCCCOC(C)C)c2cc(OC)c(OC)cc2c1=O
InChIKey: GUJRGULWIOKTCT-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 376.45, ALogP 2.58, HBA 6, HBD 1, PSA 78.79, QED 0.68
Compound (SMILES): Cc1ccc(CNc2ncnc3cc(Cl)ccc23)cc1
InChIKey: NLCQSIOLVLJOQE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 283.76, ALogP 4.2, HBA 3, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): Cc1ccc(C(O)(c2ccccc2)c2ccccc2C(C)N(C)C)c(C)c1
InChIKey: CBZLKJDOSMRWOF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 359.51, ALogP 5.21, HBA 2, HBD 1, PSA 23.47, QED 0.63
Compound (SMILES): CCCC(C)NC(=O)COc1ccc(Sc2ccc(OCC(=O)NC(C)CCC)cc2)cc1
InChIKey: KWHKYHFQYLFXIC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 472.65, ALogP 5.21, HBA 5, HBD 2, PSA 76.66, QED 0.39
Compound (SMILES): CCc1ccc2nc(NC(=O)CCCc3cccs3)sc2c1
InChIKey: MMNAXBVNFXOLCD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 330.48, ALogP 4.88, HBA 4, HBD 1, PSA 41.99, QED 0.7
Compound (SMILES): Cc1cc(C)n(-c2ccc([N+](=O)[O-])cc2-c2nn[nH]n2)n1
InChIKey: QQASLULXJUJQOE-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 285.27, ALogP 1.58, HBA 7, HBD 1, PSA 115.42, QED 0.58
Compound (SMILES): Cc1cc(Cl)ccc1OCC(=O)N1CCCCC1
InChIKey: QUVVSMMEXRDMMW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 267.76, ALogP 3.04, HBA 2, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): Fc1cccc(Cl)c1CSc1nnc(COc2cccc3cccnc23)o1
InChIKey: JTDQHVSJLACHMZ-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 401.85, ALogP 5.28, HBA 6, HBD 0, PSA 61.04, QED 0.41
Compound (SMILES): CC(C)c1ccc(-n2nc3ccc(N)cc3n2)cc1
InChIKey: ASQLLSICFDWTQD-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: EC50 > 67602 nM (pChEMBL 4.170000076293945)
Descriptors: MW 252.32, ALogP 3.13, HBA 4, HBD 1, PSA 56.73, QED 0.71
Compound (SMILES): Br.CCO.NCCCCCC(=O)OC1N=C(c2ccccc2Cl)c2cc(Br)ccc2NC1=O
InChIKey: BGCDGCVTDVDVOX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 478.77, ALogP 4.28, HBA 5, HBD 2, PSA 93.78, QED 0.46
Compound (SMILES): CC1CCC(N2CCN(c3ncccn3)CC2)C1
InChIKey: GFQJDDJRQNGHJG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 246.36, ALogP 1.79, HBA 4, HBD 0, PSA 32.26, QED 0.8
Compound (SMILES): COc1cc(/C=C2\SC(N)=NC2=O)cc(Br)c1O
InChIKey: JHCFPWOBYPYRIH-YWEYNIOJSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 329.18, ALogP 2.09, HBA 5, HBD 2, PSA 84.91, QED 0.81
Compound (SMILES): Cn1nnnc1SCC(=O)c1ccco1
InChIKey: KHUHQNPKJAKBBJ-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 224.25, ALogP 0.78, HBA 7, HBD 0, PSA 73.81, QED 0.56
Compound (SMILES): CCCC(C)NC(=O)Cc1ccccc1
InChIKey: USEXPDQDHPXYDI-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 205.3, ALogP 2.53, HBA 1, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): COc1ccccc1C(=O)C1CCCN(C(=O)C2CCCC2)C1
InChIKey: LBXSCDNAHKPVGJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 315.41, ALogP 3.31, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): COc1cc(C=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIKey: XCTZDJRGLODNOG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 337.31, ALogP 2.18, HBA 7, HBD 0, PSA 112.81, QED 0.34
Compound (SMILES): CC1CCN(C(NC(=O)c2ccco2)C(=O)c2ccccc2)CC1
InChIKey: IXZOSCCZVDCTBC-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 326.4, ALogP 2.95, HBA 4, HBD 1, PSA 62.55, QED 0.86
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1C1(C(=O)N(C(C)C)c3ccccc31)C(C#N)=C(N)O2
InChIKey: PVLMKMZYGGZVOD-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 411.47, ALogP 3.31, HBA 6, HBD 1, PSA 97.17, QED 0.7
Compound (SMILES): CC1CCCCC12NC(=O)N(Cn1nnc3ccccc3c1=O)C2=O
InChIKey: RGBHSFBRFKIRLW-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 341.37, ALogP 1.25, HBA 6, HBD 1, PSA 97.19, QED 0.83
Compound (SMILES): COc1ccc(C(=O)Nc2nc(O)c3cc(OC)c(OC)cc3n2)cc1
InChIKey: IDTFYVZNFJHZST-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Potentiators Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 639 (Primary screen preceding this dose response confirmation assay.)]
Measurement: EC50 = 13330.07 nM (pChEMBL 4.880000114440918)
Descriptors: MW 355.35, ALogP 2.61, HBA 7, HBD 2, PSA 102.8, QED 0.72
Compound (SMILES): NC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1
InChIKey: ZXGXORYJQYRNBD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 451.87, ALogP 3.86, HBA 5, HBD 3, PSA 127.59, QED 0.37
Compound (SMILES): Oc1ccc(Br)cc1-c1nnc(S)n1Cc1ccccc1
InChIKey: VCPDKEGUUWNTQU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 362.25, ALogP 3.75, HBA 5, HBD 2, PSA 50.94, QED 0.7
Compound (SMILES): CC(C)(C)C(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)CC1c1cccs1
InChIKey: CEWFNUWMCVDAIC-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 405.55, ALogP 3.84, HBA 5, HBD 1, PSA 78.84, QED 0.84
Compound (SMILES): CCOc1ccccc1-c1cc(-c2ccc(OC)cc2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: LLKMXLYZACOMIE-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 417.47, ALogP 3.37, HBA 7, HBD 0, PSA 75.35, QED 0.5
Compound (SMILES): CSS(=O)(=O)c1cccc2cccnc12
InChIKey: NOPRXUBTQBLVCQ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 239.32, ALogP 2.29, HBA 4, HBD 0, PSA 47.03, QED 0.75
Compound (SMILES): NC(=O)c1ccc(NC(=O)COC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccnc2)cc1
InChIKey: AGGOEUXJJSZAQC-JLHYYAGUSA-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 467.49, ALogP 3.23, HBA 7, HBD 2, PSA 129.2, QED 0.3
Compound (SMILES): CCN1C(=O)NC(=O)/C(=C\c2cn(CC(=O)N3CCCCC3)c3ccccc23)C1=O
InChIKey: UKSLSPHEWJIBSN-SFQUDFHCSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 408.46, ALogP 2.14, HBA 5, HBD 1, PSA 91.72, QED 0.62
Compound (SMILES): C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2c[nH]c3ccccc23)c1
InChIKey: FALPZHDUKBLXOH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 504.56, ALogP 4.6, HBA 6, HBD 1, PSA 105.77, QED 0.19
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1C(=O)c2cccc(N)c2C1=O
InChIKey: USVOWHZUYRCNTO-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 429.45, ALogP 1.03, HBA 7, HBD 1, PSA 127.08, QED 0.57
Compound (SMILES): Cc1nn(C)c(C)c1Sc1ccccc1N
InChIKey: NXZUQVYAPMMIKZ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 233.34, ALogP 2.77, HBA 4, HBD 1, PSA 43.84, QED 0.81
Compound (SMILES): O=C(O)c1cccc(Cl)c1Cl
InChIKey: QAOJBHRZQQDFHA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 191.01, ALogP 2.69, HBA 1, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): Cc1cc(OCC(=O)N2CCOCC2)c(C(C)C)cc1Cl
InChIKey: OBXAUHMLECOULQ-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 311.81, ALogP 3.01, HBA 3, HBD 0, PSA 38.77, QED 0.86
Compound (SMILES): COCCNS(=O)(=O)c1cccc2cccnc12
InChIKey: UGBNNUMOKXMDSR-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 266.32, ALogP 1.16, HBA 4, HBD 1, PSA 68.29, QED 0.82
Compound (SMILES): Cc1ccc(-c2nnc(OCC3CCCO3)c3ccccc23)cc1
InChIKey: VFCAAOBNOHGTKZ-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 320.39, ALogP 4.16, HBA 4, HBD 0, PSA 44.24, QED 0.72