lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(N(C(=O)c2csnn2)C(C(=O)NC2CCCC2)c2cccs2)cc1
InChIKey: XZBGRAFGXWZTEH-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 442.57, ALogP 4.06, HBA 7, HBD 1, PSA 84.42, QED 0.6
Compound (SMILES): CC(C)CN1CCN(C(=O)CCc2nnc(Cc3c[nH]c4ccccc34)o2)[C@@H](C)C1=O
InChIKey: KIKNOJXQUOTJSE-INIZCTEOSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: Cycloheximide Counterscreen for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2320, 2315 ]
Measurement: Potency = 22492.1 nM (pChEMBL 4.650000095367432)
Descriptors: MW 423.52, ALogP 2.79, HBA 5, HBD 1, PSA 95.33, QED 0.63
Compound (SMILES): CC1CCN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2ccccc2)CC1
InChIKey: PORGIFNWOYDBJA-UHFFFAOYSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 406.51, ALogP 3.9, HBA 6, HBD 0, PSA 86.95, QED 0.65
Compound (SMILES): O=C(NCc1ccco1)c1csc2c1CCCC2
InChIKey: QBHHZEKWCLFDFS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 261.35, ALogP 3.15, HBA 3, HBD 1, PSA 42.24, QED 0.92
Compound (SMILES): Cc1ccc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2cccnc2)nc1
InChIKey: DCGXHZJGPATDIZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 369.38, ALogP 3.64, HBA 5, HBD 0, PSA 76.3, QED 0.54
Compound (SMILES): CN(C)CCCN(C(=O)CCOc1ccccc1)c1nc2ccc(F)cc2s1.Cl
InChIKey: RLXVZUCZLUPPLJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 401.51, ALogP 4.19, HBA 5, HBD 0, PSA 45.67, QED 0.54
Compound (SMILES): CCOCCCn1c(SCC(=O)NC(C)C)nc2ccccc2c1=O
InChIKey: FTHLFWPDFSSYJN-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 363.48, ALogP 2.44, HBA 6, HBD 1, PSA 73.22, QED 0.42
Compound (SMILES): Cc1ccc2c(c1)c(/C=C/c1cc[n+](C)cc1)c(C)n2C.[I-]
InChIKey: JOPPBFIFHXQQTP-UHFFFAOYSA-M
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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 277.39, ALogP 3.79, HBA 1, HBD 0, PSA 8.81, QED 0.63
Compound (SMILES): COc1ccc(CNC(=O)c2cccs2)cc1
InChIKey: IQZQDGIWGKOBJY-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 247.32, ALogP 2.69, HBA 3, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): COC(=O)CCCCCCCCC(O)C[N+]1(C)CCOCC1.[I-]
InChIKey: PVYXYWLAJISDLF-UHFFFAOYSA-M
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (PABP). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2030, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 316.46, ALogP 2.12, HBA 4, HBD 1, PSA 55.76, QED 0.36
Compound (SMILES): Cc1ccc2cc(CCNC(=O)C(C)(C)C)c(O)nc2c1
InChIKey: JZFCEVYNDROJTG-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 286.38, ALogP 2.95, HBA 3, HBD 2, PSA 62.22, QED 0.91
Compound (SMILES): COc1ccc(-c2cn3ccsc3n2)cc1
InChIKey: DHZNOEONHMHDQZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 230.29, ALogP 3.07, HBA 4, HBD 0, PSA 26.53, QED 0.68
Compound (SMILES): Cc1cccc(N(C(=O)c2ccc(CN3CCOCC3)o2)C(C(=O)NC(C)(C)C)c2ccc(F)cc2)c1
InChIKey: NBJITUZKTYSCNS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 507.61, ALogP 4.86, HBA 5, HBD 1, PSA 75.02, QED 0.49
Compound (SMILES): O=S1(=O)N=C(Nc2ccc(N3CCOCC3)c(Cl)c2)c2ccccc21
InChIKey: SSFYSXUBOLEKJB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 377.85, ALogP 2.74, HBA 5, HBD 1, PSA 71, QED 0.87
Compound (SMILES): Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCC2CCCO2)cc1C
InChIKey: PYZIDWPZOSFCCP-UNOMPAQXSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 368.43, ALogP 2.96, HBA 4, HBD 2, PSA 80.57, QED 0.77
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCN(Cc2ccccc2)CC1
InChIKey: GCTQYBYRHOWYIH-FQEVSTJZSA-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 381.48, ALogP 2.3, HBA 4, HBD 1, PSA 61.88, QED 0.78
Compound (SMILES): O=C(NCCC1=CCCCC1)C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1
InChIKey: IVKKPMMZOYVQFM-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 444.56, ALogP 2.07, HBA 7, HBD 1, PSA 110.08, QED 0.65
Compound (SMILES): O=C(C1CCCN(S(=O)(=O)c2cccnc2)C1)N1CCn2c1nc1ccccc12
InChIKey: IMQZBPJLZUMDLL-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  14000 nM (pChEMBL 4.854000091552734)
Descriptors: MW 411.49, ALogP 1.88, HBA 6, HBD 0, PSA 88.4, QED 0.66
Compound (SMILES): COc1cc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N4[C@@H](c5cc(OC)c(OC)c(OC)c5)c5[nH]c6ccccc6c5C[C@H]4C(=O)N23)cc(OC)c1OC
InChIKey: OOPKIUNZALUBEF-GBXZDHDHSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 728.8, ALogP 6.1, HBA 8, HBD 2, PSA 127.58, QED 0.19
Compound (SMILES): CCO[C@H]1OC(C(=O)NCc2nc3ccccc3[nH]2)=C[C@@H](c2ccc(C(F)(F)F)cc2)[C@@H]1CCCO
InChIKey: IMVGWLCCHAPULI-MHPIHPPYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 503.52, ALogP 4.65, HBA 5, HBD 3, PSA 96.47, QED 0.4
Compound (SMILES): COC(=O)C1=NN[C@H](C(=O)OC)[C@H]1c1ccccc1
InChIKey: CWGFYGRDBKQLLT-ZJUUUORDSA-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 262.26, ALogP 0.44, HBA 6, HBD 1, PSA 76.99, QED 0.8
Compound (SMILES): Cc1nn2c(NCc3ccccn3)cc(C(C)(C)C)nc2c1-c1ccccc1
InChIKey: GHODFTLMWOCFDA-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 371.49, ALogP 5.01, HBA 5, HBD 1, PSA 55.11, QED 0.55
Compound (SMILES): CN(C(=O)c1cc(-c2ccccc2)on1)C1CCCCC1
InChIKey: LUJXBYMHABEGOH-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 284.36, ALogP 3.75, HBA 3, HBD 0, PSA 46.34, QED 0.86
Compound (SMILES): COc1cccc(Cn2cnc3c([N+](=O)[O-])c(C)c(C)cc32)c1
InChIKey: RAKOGPPHGCLVOM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 311.34, ALogP 3.62, HBA 5, HBD 0, PSA 70.19, QED 0.54
Compound (SMILES): COc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NCc1ccccc1)c1ccc(C)o1
InChIKey: PSUWIFYXDKWNSP-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  944 nM (pChEMBL 6.025000095367432)
Descriptors: MW 519.58, ALogP 3.44, HBA 8, HBD 3, PSA 153.78, QED 0.31
Compound (SMILES): CCCC(=O)NC(=S)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: XUTAVUWREPBSFD-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 310.34, ALogP 1.03, HBA 5, HBD 3, PSA 113.37, QED 0.43
Compound (SMILES): COc1ccc2[nH]c(C)c(CCN(Cc3cccs3)C(S)=Nc3ccc(F)cc3)c2c1
InChIKey: AOZZRNKYEATCRA-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 453.61, ALogP 6.35, HBA 3, HBD 2, PSA 40.62, QED 0.19
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CN1CCC(n2nnc3cc(C)ccc32)CC1
InChIKey: QBOHAJHTRCNTCQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 413.91, ALogP 3.68, HBA 6, HBD 1, PSA 72.28, QED 0.69
Compound (SMILES): COc1cccc(N(C(=O)Cn2nnc(-c3cccs3)n2)C(C(=O)NC(C)C)c2ccc(C)o2)c1
InChIKey: AGUBXZBUIISUJS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 494.58, ALogP 3.61, HBA 9, HBD 1, PSA 115.38, QED 0.38
Compound (SMILES): CCc1c(O)n(C2CCCCC2)c(SCC(=O)Nc2nc3ccccc3s2)nc1=O
InChIKey: UFZKDTMHDQIHDY-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 8888 nM (pChEMBL 5.050000190734863)
Descriptors: MW 444.58, ALogP 4.36, HBA 8, HBD 2, PSA 97.11, QED 0.43
Compound (SMILES): O=S(=O)(c1ccc(NC2CCCCC2)cc1)N1CCOCC1
InChIKey: DRZXDUCDKKBUDC-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 324.45, ALogP 2.45, HBA 4, HBD 1, PSA 58.64, QED 0.92
Compound (SMILES): Cc1ccc(-n2c(=O)cc(N3CCN(Cc4ccccc4)CC3)[nH]c2=O)cc1
InChIKey: VJSLGRKWJBDITA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 376.46, ALogP 2.16, HBA 5, HBD 1, PSA 61.34, QED 0.76
Compound (SMILES): Cc1cc(=O)c2cc3nc(-c4cccnc4)oc3c(Br)c2o1
InChIKey: VUFLUHDSNKDKFO-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 357.16, ALogP 4.07, HBA 5, HBD 0, PSA 69.13, QED 0.51
Compound (SMILES): CC(C)=NNC(=O)c1c(O)nc2ccccc2c1O
InChIKey: VJHYFWDCBMZLDV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 259.27, ALogP 1.77, HBA 5, HBD 3, PSA 94.81, QED 0.57
Compound (SMILES): CCn1ccnc1CN(C)Cc1cn(-c2ccccc2)nc1-c1ccc(OC)cc1F
InChIKey: QWVDJMDVHANWSM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 419.5, ALogP 4.54, HBA 6, HBD 0, PSA 48.11, QED 0.42
Compound (SMILES): Cc1ccc(O)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)[nH]n2)c1
InChIKey: VHKNTWVPKWHNTB-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 478.53, ALogP 3.55, HBA 7, HBD 4, PSA 149.96, QED 0.33
Compound (SMILES): Cc1cc(Cl)ccc1OCC(=O)NCCCCc1ccccc1
InChIKey: SNKVMUQVXNXFMQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 331.84, ALogP 4.17, HBA 2, HBD 1, PSA 38.33, QED 0.74
Compound (SMILES): N=C1SCC(=O)N1c1nc(-c2ccccc2)cs1
InChIKey: MGUQDEVACYUXKA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 275.36, ALogP 2.82, HBA 5, HBD 1, PSA 57.05, QED 0.92
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(=O)N3c4ccccc4CC3C)ccc12
InChIKey: JUTXZDAOFOHLJW-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 349.39, ALogP 3.46, HBA 4, HBD 0, PSA 59.75, QED 0.68
Compound (SMILES): COc1ccccc1NC(=O)N1CCC(C(=O)c2ccc(F)cc2)CC1
InChIKey: JZVJIICKYFDKON-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. (Class of assay: confirmatory) 
Measurement: Potency = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 356.4, ALogP 3.96, HBA 3, HBD 1, PSA 58.64, QED 0.84
Compound (SMILES): CCC(C)[C@H](NC(=O)Nc1cccc(Br)c1)C(=O)OC
InChIKey: BKEWPOVFFHORKC-ACGXKRRESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 343.22, ALogP 3.16, HBA 3, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCN(C(=S)c3cccc([N+](=O)[O-])c3)CC2)cc1
InChIKey: NKSYLRWGSAKLAZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 372.41, ALogP 3, HBA 6, HBD 0, PSA 92.76, QED 0.46
Compound (SMILES): CCCn1c(N)c(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(OC)cc2)c(=O)[nH]c1=O
InChIKey: ZEVJOSTWEOCDAB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 493.55, ALogP 2.21, HBA 10, HBD 2, PSA 142.07, QED 0.22
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)NC(=S)NNC(=O)c1cc(-c2ccc(F)cc2)[nH]n1
InChIKey: CTQXGOYHIYVHLZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 464.48, ALogP 3.13, HBA 6, HBD 4, PSA 124.94, QED 0.27
Compound (SMILES): COc1ccc(-c2cc3ccc(OCC(C)=O)cc3oc2=O)cc1
InChIKey: YWTDNJNDYLWQTB-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 324.33, ALogP 3.44, HBA 5, HBD 0, PSA 65.74, QED 0.67
Compound (SMILES): O=C(C(=O)N1CCc2ccccc2C1)c1cn(CC(=O)N2CCCC2)c2ccccc12
InChIKey: RJJFIDLGSXMIMI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 415.49, ALogP 3.03, HBA 4, HBD 0, PSA 62.62, QED 0.49
Compound (SMILES): O=C(Oc1ccc(=O)n(-c2ccccc2)n1)c1ccc(F)cc1
InChIKey: UTLPKRXRGRNEIH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 310.28, ALogP 2.59, HBA 5, HBD 0, PSA 61.19, QED 0.7
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CC#N
InChIKey: YMVMWTHSYFQYGD-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 218.21, ALogP 1.33, HBA 4, HBD 1, PSA 79.19, QED 0.78
Compound (SMILES): COc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)CNC(=O)c2cccs2)c2ccc(C(C)C)cc2)cc1OC
InChIKey: ZSCXXSAPWMDWAS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 551.71, ALogP 5.31, HBA 6, HBD 2, PSA 96.97, QED 0.36
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC(=O)O)c(Br)c3)C2=O)cc1
InChIKey: SIEJCEULEWQMKQ-MFOYZWKCSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 505.35, ALogP 3.9, HBA 6, HBD 2, PSA 113.01, QED 0.55
Compound (SMILES): COC(=O)C1=C(C)C(c2ccc(OC)cc2)NC(S)=N1
InChIKey: XRHPVLSAIUQFHE-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 292.36, ALogP 2.07, HBA 5, HBD 2, PSA 59.92, QED 0.66
Compound (SMILES): O=C(CSc1nnc(CNc2ccccc2)o1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: UJHGAQFDFNMHFD-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 427.49, ALogP 2.35, HBA 8, HBD 1, PSA 104.71, QED 0.57
Compound (SMILES): COc1ccc(OCc2ccc(C(=O)N3CCOCC3)cc2)cc1
InChIKey: YULXNRGIQFUYJM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 327.38, ALogP 2.75, HBA 4, HBD 0, PSA 48, QED 0.85
Compound (SMILES): Fc1ccccc1OCCSc1nnnn1-c1ccccc1
InChIKey: SPMLEQUEEPDDPQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 316.36, ALogP 2.97, HBA 6, HBD 0, PSA 52.83, QED 0.52
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(C)ccc1N=C(S)Nc1cccnc1
InChIKey: MRIRJFPMNNSBLD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 378.52, ALogP 3.45, HBA 4, HBD 2, PSA 74.66, QED 0.46
Compound (SMILES): Cc1ccc(C(C)N=C(S)NCc2ccc(F)cc2)c(C)c1
InChIKey: ARIGVURYRMAIFM-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 316.45, ALogP 4.58, HBA 1, HBD 2, PSA 24.39, QED 0.48
Compound (SMILES): O=S(=O)(c1ccc(-c2ccon2)s1)N1CCN(c2ccncc2)CC1
InChIKey: DFPJJPRLIBLWRA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 376.46, ALogP 2.31, HBA 7, HBD 0, PSA 79.54, QED 0.7
Compound (SMILES): COc1cccc(/C=C2/SC(=S)N(CC(=O)NNC(=O)c3ccccc3OC)C2=O)c1
InChIKey: PJCRYEFFUHWMSH-GZTJUZNOSA-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 457.53, ALogP 2.37, HBA 7, HBD 2, PSA 96.97, QED 0.39
Compound (SMILES): Cc1cc(C)c(-n2nnnc2S)c(C)c1
InChIKey: GVQVSLTUYIDGNC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 220.3, ALogP 1.88, HBA 5, HBD 1, PSA 43.6, QED 0.75
Compound (SMILES): COc1ccc(/C=C\c2onc(C)c2S(=O)(=O)N2CCC(C(=O)NCc3ccco3)CC2)cc1
InChIKey: YAESMEAFQBXXSN-YFHOEESVSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 485.56, ALogP 3.47, HBA 7, HBD 1, PSA 114.88, QED 0.52
Compound (SMILES): CN(C)c1ccc(NC(=O)/C=C/c2c(Cl)cccc2Cl)cc1
InChIKey: OJAICSWGUJXSSJ-ZHACJKMWSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 335.23, ALogP 4.71, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): Cc1nc2c(C(=O)N3CCOCC3)cnn2c(C)c1Cc1ccc(Cl)cc1
InChIKey: KWTNOLSWFLPNRV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 384.87, ALogP 3.06, HBA 5, HBD 0, PSA 59.73, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)OCC(=O)NCCN2C(=O)CSC2=O)cc1
InChIKey: OIBBSSKDOAANQT-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 336.37, ALogP 0.96, HBA 6, HBD 1, PSA 92.78, QED 0.78
Compound (SMILES): COCCn1c(CCC(=O)O)ccc1-c1cccs1
InChIKey: OUPWMGCRMSJGAJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 279.36, ALogP 2.88, HBA 4, HBD 1, PSA 51.46, QED 0.85
Compound (SMILES): Cc1cc(=O)cc(C)n1-c1ccc2c(c1)nc(C)n2-c1ccccc1
InChIKey: GOCKUPKIXHXVBN-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 329.4, ALogP 4.1, HBA 4, HBD 0, PSA 39.82, QED 0.56
Compound (SMILES): COc1ccc(C2C(C#N)=C(C)N=C3CC(C)(C)CC(O)=C32)c(OC)c1
InChIKey: YSXSBXUKBRXUFU-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 352.43, ALogP 4.67, HBA 5, HBD 1, PSA 74.84, QED 0.86
Compound (SMILES): CC(C)CCSc1nc(N)c(C#N)cc1C#N
InChIKey: TWBVQIJUXSQGLL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 246.34, ALogP 2.55, HBA 5, HBD 1, PSA 86.49, QED 0.82
Compound (SMILES): O=c1c(-c2nc3ccccc3o2)c2oc3ccccc3n2c2ccccc12
InChIKey: KJHAFNACRKXWKR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 352.35, ALogP 5.01, HBA 5, HBD 0, PSA 60.65, QED 0.42
Compound (SMILES): COc1ccc(CNC(=O)C(c2ccc(C)o2)N(C(=O)c2csnn2)c2ccc(C(C)C)cc2)cc1
InChIKey: GSEDQFXQKGMLBN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 504.61, ALogP 5.28, HBA 7, HBD 1, PSA 97.56, QED 0.33
Compound (SMILES): COC(=O)CSC1=C(C#N)C(c2ccc(C)cc2)C2=C(O)CCCC2=N1
InChIKey: IUMKPFCRMBPHLS-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 368.46, ALogP 4.17, HBA 6, HBD 1, PSA 82.68, QED 0.81
Compound (SMILES): N#C/C(=C\c1coc2ccc(O)cc2c1=O)C(=O)Nc1nc2ccccc2s1
InChIKey: GADKWXHYPZMQRZ-YRNVUSSQSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 389.39, ALogP 3.65, HBA 7, HBD 2, PSA 116.22, QED 0.41
Compound (SMILES): CCOC(=O)CSc1nc2cc(C(=O)NCc3ccco3)ccc2c(=O)n1-c1ccc(F)cc1
InChIKey: DPFJZIONMZKUCO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 481.51, ALogP 3.7, HBA 8, HBD 1, PSA 103.43, QED 0.23
Compound (SMILES): O=C(O)C1=C(C(=O)Nc2ccc(F)c(Cl)c2)CCCC1
InChIKey: RNYDOGSFPHFTFC-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.71, ALogP 3.37, HBA 2, HBD 2, PSA 66.4, QED 0.9
Compound (SMILES): C=Cn1ccnc1P(=S)(c1ccc(N(C)C)cc1)c1nccn1C=C
InChIKey: PKIHXGVLCZNKBU-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 369.43, ALogP 2.1, HBA 6, HBD 0, PSA 38.88, QED 0.62
Compound (SMILES): COc1ccc(CNCCNC(=O)c2cccs2)cc1OC.O=C(O)C(=O)O
InChIKey: DGIPCFAPBIAORF-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 320.41, ALogP 2.28, HBA 5, HBD 2, PSA 59.59, QED 0.73
Compound (SMILES): Cn1c(=O)c2c(nc(Sc3ncccn3)n2Cc2ccccc2Cl)n(C)c1=O
InChIKey: JVHHMZHBZJFENR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 414.88, ALogP 2.08, HBA 9, HBD 0, PSA 87.6, QED 0.47
Compound (SMILES): CCOC(=O)c1nnn(CC(=O)N2N=C(c3cccc4ccccc34)CC2c2ccccc2)c1C(=O)OCC
InChIKey: KKDZYPYJTQYQMS-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 525.57, ALogP 4.16, HBA 9, HBD 0, PSA 115.98, QED 0.32
Compound (SMILES): CN(CCNC(=O)C1(O)c2ccccc2NC(=O)N1c1ccccc1)Cc1ccccc1
InChIKey: NGXRLEJZSULCKG-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 430.51, ALogP 3.13, HBA 4, HBD 3, PSA 84.91, QED 0.54
Compound (SMILES): Cl.O=C(O)CCn1c(CO)nc2ccccc21
InChIKey: PUKJTDGWYNUARB-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 220.23, ALogP 1, HBA 4, HBD 2, PSA 75.35, QED 0.81
Compound (SMILES): COc1ccccc1OCc1nc2ccccc2s1
InChIKey: BZADLXPTZDLTQM-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 271.34, ALogP 3.88, HBA 4, HBD 0, PSA 31.35, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCC(=O)Oc2ccc3ccc(=O)oc3c2)cc1
InChIKey: LKRDOAHPPGSTFJ-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 387.41, ALogP 2.38, HBA 6, HBD 1, PSA 102.68, QED 0.4
Compound (SMILES): Cc1scc(C(=O)N2CCN(S(C)(=O)=O)CC2)c1-c1ccccc1
InChIKey: GLJWSOYFYHHFAV-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 364.49, ALogP 2.44, HBA 4, HBD 0, PSA 57.69, QED 0.84
Compound (SMILES): CCCCC(=O)NC(=S)NNC(=O)CCc1ccccc1
InChIKey: RGQPLEIRYJPSCG-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 307.42, ALogP 1.83, HBA 3, HBD 3, PSA 70.23, QED 0.55
Compound (SMILES): O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: MJPYLTDWDGPCEF-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 413.91, ALogP 2.19, HBA 4, HBD 0, PSA 60.93, QED 0.56
Compound (SMILES): COc1ccccc1N=C(S)N(Cc1cn(C)nc1C)C1CC(=O)N(c2c(Cl)cccc2Cl)C1=O
InChIKey: BSAAVOQSEPBXOA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 532.45, ALogP 4.8, HBA 6, HBD 1, PSA 80.03, QED 0.21
Compound (SMILES): CC(C)(C)OC(=O)NCCc1nnc(SCc2c(Cl)cccc2Cl)o1
InChIKey: HZVHJXNNLJDFAR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 404.32, ALogP 4.74, HBA 6, HBD 1, PSA 77.25, QED 0.7
Compound (SMILES): O=C(OCCN(C1=NS(=O)(=O)c2ccccc21)c1ccc(Cl)cc1)c1ccco1
InChIKey: UOTVXESFOKDREJ-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 430.87, ALogP 3.75, HBA 6, HBD 0, PSA 89.18, QED 0.57
Compound (SMILES): c1ccc2c(NC3=NCCCCS3)cccc2c1
InChIKey: WKFNUOKSXONBIU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 256.37, ALogP 4.13, HBA 3, HBD 1, PSA 24.39, QED 0.83
Compound (SMILES): COc1ccccc1N=C(S)N1CCCc2ccccc21
InChIKey: ZAHZALWJLXFNRZ-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 298.41, ALogP 4.07, HBA 2, HBD 1, PSA 24.83, QED 0.51
Compound (SMILES): CC1Cc2ccccc2N1C(=O)c1cnc2ccccn2c1=O
InChIKey: UJBBEIMSVQURDZ-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 305.34, ALogP 2.29, HBA 4, HBD 0, PSA 54.68, QED 0.69
Compound (SMILES): CCC1(CC)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)C1=O
InChIKey: YXMQVBODKFBXOX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 438.51, ALogP 0.76, HBA 6, HBD 2, PSA 125.12, QED 0.61
Compound (SMILES): Cc1occc1C(=O)NCc1ccc(C(=O)O)o1
InChIKey: YOBRTNVYCBTSBS-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 249.22, ALogP 1.81, HBA 4, HBD 2, PSA 92.68, QED 0.86
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=S)N4CC(C)CC(C)C4)ccc3n2)CC1
InChIKey: QVHZVCDVVJVJRX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 425.65, ALogP 4.36, HBA 4, HBD 1, PSA 34.64, QED 0.74
Compound (SMILES): Cc1cccc(N=C(S)N(C)C2CCCCC2)c1
InChIKey: CMVKCWHNXRHYTH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 262.42, ALogP 4.18, HBA 1, HBD 1, PSA 15.6, QED 0.48
Compound (SMILES): Cc1ccc(-c2nc(-c3ccncc3)no2)c(Cl)c1
InChIKey: OMSUGCNZMCSVCQ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 271.71, ALogP 3.76, HBA 4, HBD 0, PSA 51.81, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3nnc(C4CC4)s3)cc2)cc1
InChIKey: QBZQVYXQEGRWEO-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 458.57, ALogP 3.57, HBA 7, HBD 1, PSA 101.49, QED 0.55
Compound (SMILES): CCN(CC)c1ccc(/C=C2\C(=N)N3N=C(CC(=O)N4CCOCC4)SC3=NC2=O)cc1
InChIKey: IZQQXHGHOWQDNH-GOIUDQGLSA-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 454.56, ALogP 2.4, HBA 7, HBD 1, PSA 101.66, QED 0.66