lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cnnc1Sc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1[N+](=O)[O-]
InChIKey: PVHHKNYFQPGGSN-KRXBUXKQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 382.4, ALogP 3.48, HBA 8, HBD 1, PSA 111.15, QED 0.3
Compound (SMILES): COc1ccc(C2c3ccc(O)cc3Oc3ncn(CCN4CCOCC4)c(=N)c32)cc1OC
InChIKey: CKIJNYULGRTUOS-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) 
Measurement: AC50  15510 nM (pChEMBL 4.809000015258789)
Descriptors: MW 464.52, ALogP 2.7, HBA 9, HBD 2, PSA 102.06, QED 0.45
Compound (SMILES): CCCCN1CCc2nc(S)nc(O)c2C1
InChIKey: PFVFVDWQRIMZSF-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 239.34, ALogP 1.63, HBA 5, HBD 2, PSA 49.25, QED 0.62
Compound (SMILES): CCN(CC)c1nc(-c2cccc(OC)c2O)nc2ccccc12
InChIKey: KQGLFHXAVFFSFH-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 323.4, ALogP 3.86, HBA 5, HBD 1, PSA 58.48, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N(CCCN2CCOCC2)Cc2cccs2)cc1.O=C(O)C(=O)O
InChIKey: BZMSEJDBCMHGFB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 436.64, ALogP 3.96, HBA 5, HBD 0, PSA 49.85, QED 0.63
Compound (SMILES): CCCC(=O)Nc1ccc(-c2csc(NNC(C)=O)n2)cc1
InChIKey: CKNSYPMYJIIGLO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 318.4, ALogP 3.01, HBA 5, HBD 3, PSA 83.12, QED 0.71
Compound (SMILES): Cc1cc(N2CCCCC2)nc2ccccc12
InChIKey: USYRQXDHKXGTCK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 226.32, ALogP 3.53, HBA 2, HBD 0, PSA 16.13, QED 0.74
Compound (SMILES): CC1Cc2ccccc2N1C(=O)c1ccnc(C(C)(C)C)c1
InChIKey: BDAXFJGQSUONGZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 294.4, ALogP 3.97, HBA 2, HBD 0, PSA 33.2, QED 0.8
Compound (SMILES): CCCCc1nc2ccccc2c(N)c1CCC.O=C(O)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: OIWKCAYWWGIKFX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 443.93
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1ccc2ncccc2c1)N1CCN(c2nc3ccccc3s2)CC1
InChIKey: ALRDNAJHXXHHEE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 498.66, ALogP 4.89, HBA 9, HBD 0, PSA 75.86, QED 0.33
Compound (SMILES): CCOC(=O)C1(C)C(N=Nc2ccc(Cl)cc2)=C(O)C(=O)N1c1ccccc1
InChIKey: JAYBTYFNAXCBKH-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 399.83, ALogP 4.56, HBA 6, HBD 1, PSA 91.56, QED 0.59
Compound (SMILES): Cc1cc(N2CCOCC2)nc2ccc(NC(=S)N3CCN(Cc4ccccc4)CC3)cc12
InChIKey: IEDHLQKLMLOOKX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 461.64, ALogP 3.89, HBA 5, HBD 1, PSA 43.87, QED 0.59
Compound (SMILES): O=C(CSc1nc(C2CC2)nc2ccccc12)N1CCc2ccccc2C1
InChIKey: NTUMBELBAQEIRB-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 375.5, ALogP 4.18, HBA 4, HBD 0, PSA 46.09, QED 0.51
Compound (SMILES): CC(C)C(=O)c1cc2c(cc1NC(=O)Nc1cccc3ccccc13)OCCO2
InChIKey: BPCRKAHIPBGMHX-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 390.44, ALogP 5.09, HBA 4, HBD 2, PSA 76.66, QED 0.61
Compound (SMILES): Cc1ccnc(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)c1
InChIKey: URCWAYPWBTUUJV-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 340.4, ALogP 3.98, HBA 4, HBD 1, PSA 68.29, QED 0.76
Compound (SMILES): COc1ccc(-n2cnc3cc(NS(=O)(=O)c4ccccc4)ccc32)cc1
InChIKey: JREVTXZNJDBREG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 379.44, ALogP 3.83, HBA 5, HBD 1, PSA 73.22, QED 0.57
Compound (SMILES): CCCSc1nc(O)c(C2OC(=O)c3c2ccc(OC)c3OC)c(=O)n1C
InChIKey: ATPDYBBWPXJZRM-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 392.43, ALogP 2.27, HBA 9, HBD 1, PSA 99.88, QED 0.45
Compound (SMILES): COc1ccc(OCc2n(CC(=O)OC3CC(C)CCC3C(C)C)c3ccccc3[n+]2C)cc1.[Cl-]
InChIKey: XBTSSWGMHQSDTR-UHFFFAOYSA-M
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 465.61, ALogP 5.06, HBA 5, HBD 0, PSA 53.57, QED 0.34
Compound (SMILES): COc1ccc(/C=C2/C(=O)OCc3cc(OC)c(OC)cc32)cc1
InChIKey: SQFIEPRJZMJXRF-LZYBPNLTSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 326.35, ALogP 3.31, HBA 5, HBD 0, PSA 53.99, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)Cn2ncsc2=N)cc1
InChIKey: QUTAZARUFNIFCK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 233.3, ALogP 1.62, HBA 5, HBD 1, PSA 58.74, QED 0.82
Compound (SMILES): COc1cc(OC)c(OC)cc1CN1CCN(Cc2cccn2C)CC1.O=C(O)C(=O)O
InChIKey: RHUUCDULERTGHS-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 359.47, ALogP 2.37, HBA 6, HBD 0, PSA 39.1, QED 0.76
Compound (SMILES): COc1ccc(-c2cn3cccnc3n2)cc1NC(=O)c1ccc(Br)o1
InChIKey: GBRPEYDSQVXWKA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 413.23, ALogP 4.01, HBA 6, HBD 1, PSA 81.66, QED 0.55
Compound (SMILES): Cn1c2ccc(F)cc2c2ncn(CCN3CCOCC3)c(=O)c21
InChIKey: CSTIRLFYRZEKCJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 330.36, ALogP 1.36, HBA 6, HBD 0, PSA 52.29, QED 0.73
Compound (SMILES): Cc1cccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCN(C)CC2)c1
InChIKey: JJUWCOGINQCIMU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 486.64, ALogP 2.94, HBA 6, HBD 1, PSA 82.19, QED 0.65
Compound (SMILES): CCC(C)Sc1nc2c(c(=O)n1C)SC(C)C2
InChIKey: UYQKRHCRASFKLS-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 270.42, ALogP 2.71, HBA 5, HBD 0, PSA 34.89, QED 0.62
Compound (SMILES): Cc1ccc(-c2cc(C(F)F)nc(N3CCOCC3)n2)cc1
InChIKey: ONNUGUUHIJYFMV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 305.33, ALogP 3.23, HBA 4, HBD 0, PSA 38.25, QED 0.87
Compound (SMILES): O=c1oc2ccccc2c(Cl)c1CN1CCCCC1
InChIKey: LMMGOENYJITZTD-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 277.75, ALogP 3.43, HBA 3, HBD 0, PSA 33.45, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)N2c3ccccc3-c3c(ssc3=S)C2(C)C)cc1
InChIKey: MTJIUPKCPMVMAP-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 419.62, ALogP 5.96, HBA 5, HBD 0, PSA 37.38, QED 0.38
Compound (SMILES): COc1cccc(Sc2cc(N3CCOCC3)nc(-c3ccccc3)n2)c1
InChIKey: CXYOAMSUWCRZNA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 379.49, ALogP 4.14, HBA 6, HBD 0, PSA 47.48, QED 0.62
Compound (SMILES): O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C\c1ccc(-c2ccc(F)cc2)o1
InChIKey: YBJUKZQNXOYFQK-YBEGLDIGSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 380.33, ALogP 3.34, HBA 5, HBD 1, PSA 92.76, QED 0.55
Compound (SMILES): COc1ccc(-c2c(C(F)(F)F)n[nH]c2-c2ccc(O)cc2O)cc1
InChIKey: FVVBPMRBFOQCQK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 350.3, ALogP 4.18, HBA 4, HBD 3, PSA 78.37, QED 0.66
Compound (SMILES): COc1ccc(-c2c(C)nn3c(N)c(C#N)cnc23)cc1OC
InChIKey: XRACNDLDEFBNBB-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 309.33, ALogP 2.18, HBA 7, HBD 1, PSA 98.46, QED 0.8
Compound (SMILES): O=C(NCCc1csc(-c2cccnc2)n1)c1cccs1
InChIKey: SQDCABSRWBRCQG-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 315.42, ALogP 3.24, HBA 5, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CN(C(=O)CN1CCN(Cc2ccc4c(c2)OCO4)CC1)CC3
InChIKey: CXBSZNOKLYYNQU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 446.55, ALogP 2.91, HBA 5, HBD 1, PSA 61.04, QED 0.67
Compound (SMILES): COC(=O)c1ccn(CC(=O)NC2CCCCC2)n1
InChIKey: SLQWTLOHOINPPN-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 265.31, ALogP 1.12, HBA 5, HBD 1, PSA 73.22, QED 0.83
Compound (SMILES): NC(=NOC(=O)Cc1cccs1)c1ccc([N+](=O)[O-])cc1
InChIKey: KVFICKQAEHURRP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 305.32, ALogP 2.06, HBA 6, HBD 1, PSA 107.82, QED 0.3
Compound (SMILES): CC(C)C(c1nnnn1C(C)(C)C)N1CCC(Cc2ccccc2)CC1
InChIKey: PCSBZJUCMCGNBW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 355.53, ALogP 4.08, HBA 5, HBD 0, PSA 46.84, QED 0.81
Compound (SMILES): CCCCCC1CC(CC(C)C(=O)Nc2nncs2)C(=O)O1
InChIKey: FDPQTDXVQVRNLX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 325.43, ALogP 3.01, HBA 6, HBD 1, PSA 81.18, QED 0.59
Compound (SMILES): CC1CCc2nc(NC(=O)Nc3ccc4c(c3)OCO4)sc2C1
InChIKey: NFPLJFAVVSCNTN-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 331.4, ALogP 3.64, HBA 5, HBD 2, PSA 72.48, QED 0.88
Compound (SMILES): O=C(c1ccco1)N1CCN(C(=O)c2cc3c(s2)-c2ccccc2OC3)CC1
InChIKey: JENKPKRUDSHSHI-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 394.45, ALogP 3.5, HBA 5, HBD 0, PSA 62.99, QED 0.67
Compound (SMILES): Cc1cccc(N=C(S)N=Nc2c(O)n(CN3CCOCC3)c3ccccc23)c1C
InChIKey: HBRWNEQZJDVVGI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 423.54, ALogP 4.95, HBA 6, HBD 2, PSA 74.71, QED 0.27
Compound (SMILES): O=C(O)C(c1ccccc1)N1C(=O)/C(=C\c2ccc(-c3cccc(Cl)c3)o2)SC1=S
InChIKey: LFBIGAVOWOLUCI-LDADJPATSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 455.94, ALogP 5.63, HBA 5, HBD 1, PSA 70.75, QED 0.4
Compound (SMILES): CC(c1ccc(F)cc1)n1c(S)nnc1-c1ccc2ccccc2n1
InChIKey: CMDDTZPPUGICBW-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 350.42, ALogP 4.53, HBA 5, HBD 1, PSA 43.6, QED 0.55
Compound (SMILES): CCCOc1ccc(S(=O)(=O)NCc2ccc(OC)cc2)cc1
InChIKey: CKGXHHLGYUQVEN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 335.43, ALogP 2.96, HBA 4, HBD 1, PSA 64.63, QED 0.81
Compound (SMILES): O=C(NC(=S)Nc1ccc(CN2CCOCC2)cc1)c1ccc(-c2ccc(Br)cc2)o1
InChIKey: SFACUKMWNLBLCP-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 500.42, ALogP 4.67, HBA 5, HBD 2, PSA 66.74, QED 0.5
Compound (SMILES): Cc1cc(NC(=O)c2noc3c2CCCC3)nn1Cc1ccc(Cl)cc1
InChIKey: NJYLDLYUTHYPJC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 370.84, ALogP 4.01, HBA 5, HBD 1, PSA 72.95, QED 0.75
Compound (SMILES): O=C(O)c1cc(-c2ccco2)nn1-c1ccc(Cl)cc1
InChIKey: VVQAPUFZTFPCBA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 288.69, ALogP 3.48, HBA 4, HBD 1, PSA 68.26, QED 0.8
Compound (SMILES): [2H]c1c([2H])c([2H])c(-c2nc(N3CCCCCC3)sc2C(=O)c2ccccc2)c([2H])c1[2H]
InChIKey: NJGRPRMHPAPTDI-YKDUNGBSSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 362.5, ALogP 5.42, HBA 4, HBD 0, PSA 33.2, QED 0.58
Compound (SMILES): Cc1n[nH]c(C)c1CCCCOc1ccccc1[N+](=O)[O-].O=C(O)C(=O)O
InChIKey: UOYIJGXUBLJSNC-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  12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 289.34, ALogP 3.34, HBA 4, HBD 1, PSA 81.05, QED 0.48
Compound (SMILES): CCOCCCN=C(S)N1CCN(Cc2ccc3c(c2)OCO3)CC1.O=C(O)C(=O)O
InChIKey: PDZXWGHVQFKHFX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 365.5, ALogP 2.25, HBA 5, HBD 1, PSA 46.53, QED 0.35
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)Oc3c2c(-c2ccccc2)nn3-c2ccccc2)c(OC)c1OC
InChIKey: ALCIPBOWGZEBPT-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 480.52, ALogP 4.78, HBA 8, HBD 1, PSA 104.55, QED 0.42
Compound (SMILES): O=C(NC1CCCCCC1)c1cc2c(=O)n3ccccc3nc2s1
InChIKey: NZAODKLESJBPSR-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 341.44, ALogP 3.36, HBA 5, HBD 1, PSA 63.47, QED 0.73
Compound (SMILES): NC(=O)c1c(NC(=O)c2cc3ccccc3o2)sc2c1CCC2
InChIKey: BEDOWVBPFLCOBB-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this ELISA dose response confirmation assay.), 733 (Primary dose response assay preceding this ELISA dose response confirmation assay.)]
Measurement: IC50 = 55.18 nM (pChEMBL 7.260000228881836)
Descriptors: MW 326.38, ALogP 3.33, HBA 4, HBD 2, PSA 85.33, QED 0.77
Compound (SMILES): Oc1ccccc1CN(Cc1ccco1)CC(O)COCc1ccc(Cl)cc1
InChIKey: CTVPWOGGAJWDEK-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 7830.96 nM (pChEMBL 5.110000133514404)
Descriptors: MW 401.89, ALogP 4.22, HBA 5, HBD 2, PSA 66.07, QED 0.53
Compound (SMILES): O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1ccsc1
InChIKey: UXEMWWLGENCQBI-VZUCSPMQSA-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 342.33, ALogP 2.14, HBA 6, HBD 1, PSA 84.94, QED 0.67
Compound (SMILES): CCCCNc1oc(-c2ccc(OC)cc2)nc1S(=O)(=O)c1ccccc1
InChIKey: PHZRLIYOPMWAHX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 386.47, ALogP 4.4, HBA 6, HBD 1, PSA 81.43, QED 0.58
Compound (SMILES): N#Cc1nc(COc2ccc(Cl)cc2)oc1NCc1ccc2c(c1)OCO2
InChIKey: PKFLWDOMAMRDNV-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 383.79, ALogP 4.12, HBA 7, HBD 1, PSA 89.54, QED 0.68
Compound (SMILES): OCCN1CCN(C(c2cccs2)c2ccc3cccnc3c2O)CC1
InChIKey: SAAMDLFHGJROHF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 369.49, ALogP 2.7, HBA 6, HBD 2, PSA 59.83, QED 0.72
Compound (SMILES): CN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)Cc1c(F)cccc1Cl
InChIKey: FBVDSHNBTDPDPU-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 439.94, ALogP 3.33, HBA 4, HBD 1, PSA 69.72, QED 0.72
Compound (SMILES): Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)NCc3ccco3)c2=O)cc1F
InChIKey: JUZVJRQPDAYPMS-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 413.43, ALogP 2.57, HBA 7, HBD 1, PSA 86.24, QED 0.54
Compound (SMILES): CCOC(=O)c1sc(N/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)c(C#N)c1C
InChIKey: BOQWJHHOPXEXSG-UVTDQMKNSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 424.44, ALogP 2.68, HBA 8, HBD 2, PSA 128.6, QED 0.43
Compound (SMILES): C=CCOc1ccccc1C(=O)/C=C1/C(=O)Nc2ccccc21
InChIKey: XDXURRFDCNTOAK-NTCAYCPXSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 305.33, ALogP 3.47, HBA 3, HBD 1, PSA 55.4, QED 0.52
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C1COc2ccccc2O1
InChIKey: NTRFFERLZFEHMU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 388.45, ALogP 2.25, HBA 5, HBD 1, PSA 84.94, QED 0.87
Compound (SMILES): NC(=O)CC(NC(=O)Cc1ccc(Br)cc1)c1ccc(N2CCC(Cc3ccccc3)CC2)c([N+](=O)[O-])c1
InChIKey: WIKZWJMTRABDFT-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 579.5, ALogP 5.09, HBA 5, HBD 2, PSA 118.57, QED 0.26
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)CSc2ncnc3sc(-c4ccccc4)cc23)c1C
InChIKey: FIGBAIYOURYTPK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 421.55, ALogP 5.48, HBA 6, HBD 1, PSA 75.71, QED 0.25
Compound (SMILES): O=C(O)c1cc(NCc2ccc3c(c2)OCO3)ccc1N1CCOCC1
InChIKey: CQFKRJZFDSRFJO-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 356.38, ALogP 2.56, HBA 6, HBD 2, PSA 80.26, QED 0.85
Compound (SMILES): CCn1c(=S)ccc2ccc(OC)cc21
InChIKey: VUHNUGWFILOWLL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 219.31, ALogP 3.4, HBA 3, HBD 0, PSA 14.16, QED 0.72
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(NC(=O)c2cc3c(s2)CCC3)cc1
InChIKey: WWPWCFPSMFCAKM-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 392.48, ALogP 4.75, HBA 4, HBD 2, PSA 67.43, QED 0.66
Compound (SMILES): O=C(Nc1cccc(-c2cn3c(n2)SCC3)c1)c1ccc2ccccc2n1
InChIKey: AUHJOFPTQZZOEW-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 372.45, ALogP 4.46, HBA 5, HBD 1, PSA 59.81, QED 0.58
Compound (SMILES): Nn1c(S)nnc1COc1ccc(Cl)cc1
InChIKey: VKXMIAZOMPVHIM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 256.72, ALogP 1.51, HBA 6, HBD 2, PSA 65.96, QED 0.65
Compound (SMILES): N#Cc1c2ccc(OCC(N)=O)cc2n2ccccc12
InChIKey: XBKIVDRTLARTBN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 265.27, ALogP 1.83, HBA 4, HBD 1, PSA 80.52, QED 0.78
Compound (SMILES): Cc1cc(C(=O)CN2C(=O)c3ccccc3C2=O)c(C)n1C1CC1
InChIKey: HBCMJEHNUUXIPT-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 322.36, ALogP 2.92, HBA 4, HBD 0, PSA 59.38, QED 0.64
Compound (SMILES): CCn1c(SCC(N)=O)nc2sc3c(c2c1=O)CCCC3
InChIKey: URKUREXPNIVLRU-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 323.44, ALogP 1.93, HBA 6, HBD 1, PSA 77.98, QED 0.69
Compound (SMILES): N#C/C(=C\Nc1ccccc1SC(F)(F)F)c1nc(-c2ccc(Cl)cc2)cs1
InChIKey: NAUKGEXJGARLFJ-JLHYYAGUSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 437.9, ALogP 7.05, HBA 5, HBD 1, PSA 48.71, QED 0.34
Compound (SMILES): CCN(C(C)=O)c1nc(CSc2nnc(NC(C)C)s2)cs1
InChIKey: MYAIDYCNLTUAQH-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 357.53, ALogP 3.48, HBA 8, HBD 1, PSA 71.01, QED 0.77
Compound (SMILES): CCOc1cc(/C=C(/C#N)C(=O)Nc2ccc(O)cc2)cc(Br)c1O
InChIKey: HMRRSRJGYODNQI-GHXNOFRVSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 403.23, ALogP 3.8, HBA 5, HBD 3, PSA 102.58, QED 0.4
Compound (SMILES): CC1(C)CN(c2cccc(-c3ccnc4ncnn34)c2)C1=O
InChIKey: XEEBPCARQQCJMX-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 293.33, ALogP 2.16, HBA 5, HBD 0, PSA 63.39, QED 0.68
Compound (SMILES): CC1(C)C(=O)OC(C(=O)c2ccc(Cl)cc2)C(C)(C)C1=O
InChIKey: DGWRLEAOTJPAKA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 308.76, ALogP 3.07, HBA 4, HBD 0, PSA 60.44, QED 0.48
Compound (SMILES): CCCCCCn1c(N2CCC(C)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: SHMJCNZTLCGLAZ-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 347.46, ALogP 2.24, HBA 6, HBD 1, PSA 75.92, QED 0.81
Compound (SMILES): CCOc1ccccc1-c1nc(-c2ccc(NC(=O)c3ccc(Br)o3)cc2)no1
InChIKey: DTNAKJUXVOOQII-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 454.28, ALogP 5.41, HBA 6, HBD 1, PSA 90.39, QED 0.42
Compound (SMILES): CCc1ccc(NC(=O)Nc2cnccn2)cc1
InChIKey: HHAQDKLZSYFFAZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 242.28, ALogP 2.68, HBA 3, HBD 2, PSA 66.91, QED 0.87
Compound (SMILES): CCOc1cc(C=O)cc(N=Nc2cccc([N+](=O)[O-])c2)c1O
InChIKey: PPBOPPADCCPTEW-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 315.29, ALogP 3.93, HBA 7, HBD 1, PSA 114.39, QED 0.38
Compound (SMILES): O=C(/C=C/c1ccc(OC2CSC2)cc1)c1ccccc1
InChIKey: ITZIQQNMTDHJTJ-DHZHZOJOSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 296.39, ALogP 4.08, HBA 3, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): Cc1oc2cc(O)cc(O)c2c(=O)c1-c1ccc2c(c1)OCCCO2
InChIKey: LVOYLLOLYGVLEE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 340.33, ALogP 3.34, HBA 6, HBD 2, PSA 89.13, QED 0.71
Compound (SMILES): N#Cc1cc([N+](=O)[O-])ccc1N1CCCC1
InChIKey: LQNJKMAVTCVCCJ-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 217.23, ALogP 2.07, HBA 4, HBD 0, PSA 70.17, QED 0.56
Compound (SMILES): CC(C)(C)c1cn(-c2ccc(Cl)cc2)c(S)n1
InChIKey: UXHCHPSMFGXTHP-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 266.8, ALogP 4.11, HBA 3, HBD 1, PSA 17.82, QED 0.77
Compound (SMILES): COc1cc2c(-c3ccccc3O)nc3c(c(C)nn3-c3ccccc3)c2cc1OC
InChIKey: POEUIJCVSFDDFS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 411.46, ALogP 5.27, HBA 6, HBD 1, PSA 69.4, QED 0.44
Compound (SMILES): Cc1ccc(C2CC(c3cccs3)=NN2C(=O)c2ccco2)o1
InChIKey: JBZNROJDQFGXJN-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 326.38, ALogP 4.23, HBA 5, HBD 0, PSA 58.95, QED 0.72
Compound (SMILES): CCCOc1ccc(Cn2c(O)cc(=O)[nH]c2=O)cc1
InChIKey: FXUJDJSLKPJGGI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 276.29, ALogP 1.08, HBA 5, HBD 2, PSA 84.32, QED 0.86
Compound (SMILES): CCc1ccccc1NC(=O)CSc1nc2nnc(C)c-2c(N)n1-c1cccc(OC)c1
InChIKey: PWIXVXHHPSKRBU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 448.55, ALogP 3.96, HBA 8, HBD 2, PSA 107.95, QED 0.33
Compound (SMILES): COC(=O)c1cc(Sc2c(Cl)cccc2Cl)ccn1
InChIKey: XAYNPJXWUIINSA-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 314.19, ALogP 4.33, HBA 4, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): COc1ccc(C2c3ccc4ccccc4c3Oc3ncn(CCN(C)C)c(=N)c32)cc1
InChIKey: SQLSTWVWXOCLOD-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 19870 nM (pChEMBL 4.699999809265137)
Descriptors: MW 426.52, ALogP 4.37, HBA 6, HBD 1, PSA 63.37, QED 0.45
Compound (SMILES): CC(C)OCCCNc1ncc2c(n1)CC(c1cccs1)CC2=O
InChIKey: DALFSXOGIRDIEK-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 345.47, ALogP 3.68, HBA 6, HBD 1, PSA 64.11, QED 0.78
Compound (SMILES): CC1CCCCN1C(=O)CSCC(=O)Nc1nc(-c2cccs2)cs1
InChIKey: IAELEAKUPOGMEY-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 395.58, ALogP 3.94, HBA 6, HBD 1, PSA 62.3, QED 0.8
Compound (SMILES): CCc1ccc(NC(=O)Cc2cn(C)c3ccccc23)cc1
InChIKey: KHXQFFWDXQTWNP-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of STriatal-Enriched Phosphatase (STEP) in the dual-specificity protein-tyrosine phosphatase VHR Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 292.38, ALogP 3.92, HBA 2, HBD 1, PSA 34.03, QED 0.78