lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCC1(c2cccc(C(F)(F)F)c2)CCCCC1
InChIKey: AUSNQSGELDROQW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Functional Uptake Assay (hDAT): Inhibition of human dopamine reuptake transporter was assayed using the recombinant human dopamine transporter expressed in either CHO-K1 or HEK293 cells using a published method (Pristupa, Z. B. et al., Mol. Pharmacol. 45: 125-135, 1994). Either CHO-K1 or HEK293 cells expressing human recombinant dopamine transporter were plated before the assay. Test compound and/or vehicle was preincubated with cells in modified HEPES buffer pH 7.1 or pH 7.4 for 20 minutes at 18 to 25° C. and 50 nM [3H]dopamine was then added for an additional timed incubation period (10 to 30 minutes). After washing the cells to remove [3H]dopamine not internalized, the cells were lysed, and the amount of tritium in the lysate was measured using a liquid scintillation counter to determine [3H]dopamine uptake. Non-specific binding of tritium was measured in a control reaction containing 10 uM nomifensine, and was subtracted from the counts for assays to correct for non-specific binding of tritium. Reduction of [3H]dopamine uptake by 50 percent or more (50%) relative to an uninhibited control reaction indicates significant inhibitory activity. Compounds were screened at 10, 1, 0.1, 0.01 and 0.001 uM. The reference compound for the assay was nomifensine, for which the IC50 value of 11 nM was obtained in a typical experiment.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 257.3, ALogP 3.87, HBA 1, HBD 1, PSA 26.02, QED 0.85
Compound (SMILES): CCCn1nc2c(cc1=O)CN(Cc1ccccn1)CC2
InChIKey: SKJYLFZZESSKCF-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 17829.16 nM (pChEMBL 4.75)
Descriptors: MW 284.36, ALogP 1.61, HBA 5, HBD 0, PSA 51.02, QED 0.86
Compound (SMILES): CCCn1nc2c(cc1=O)CN(Cc1cc(C)no1)CC2
InChIKey: OLBHKCQQPSLNRK-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 27383.13 nM (pChEMBL 4.559999942779541)
Descriptors: MW 288.35, ALogP 1.51, HBA 6, HBD 0, PSA 64.16, QED 0.85
Compound (SMILES): O=C(c1ccccc1)C1CCN(c2cncc(-n3cccn3)n2)CC1
InChIKey: PLPCFAVMTBEXIQ-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 = 33756.69 nM (pChEMBL 4.46999979019165)
Descriptors: MW 333.4, ALogP 2.76, HBA 6, HBD 0, PSA 63.91, QED 0.69
Compound (SMILES): COc1ccc(N)c(N2CCN(C(C)=O)CC2)n1
InChIKey: SLSGBZVKCWAPAV-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 250.3, ALogP 0.34, HBA 5, HBD 1, PSA 71.69, QED 0.82
Compound (SMILES): COCc1nc2cc(NCc3nc(C)cs3)ccc2o1
InChIKey: XQZSAUDVTJDHAK-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 24129.15 nM (pChEMBL 4.619999885559082)
Descriptors: MW 289.36, ALogP 3.35, HBA 6, HBD 1, PSA 60.18, QED 0.78
Compound (SMILES): COCc1nc2cc(NCc3sc(C)nc3C)ccc2o1
InChIKey: ANYWCBVYCUZTJP-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 15122.67 nM (pChEMBL 4.820000171661377)
Descriptors: MW 303.39, ALogP 3.66, HBA 6, HBD 1, PSA 60.18, QED 0.78
Compound (SMILES): COCc1nc2cc(NCc3scnc3C)ccc2o1
InChIKey: LKQJRGJQFUDQEV-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.36, ALogP 3.35, HBA 6, HBD 1, PSA 60.18, QED 0.78
Compound (SMILES): COCc1nc2cc(NCc3ccc(CO)o3)ccc2o1
InChIKey: JWQXDFSUVSBZMM-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 86068.22 nM (pChEMBL 4.070000171661377)
Descriptors: MW 288.3, ALogP 2.67, HBA 6, HBD 2, PSA 80.66, QED 0.73
Compound (SMILES): COCc1nc2cc(NCc3cc[nH]n3)ccc2o1
InChIKey: HLVYEEYOAXABMH-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 258.28, ALogP 2.31, HBA 5, HBD 2, PSA 75.97, QED 0.73
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C2CC(=O)N(c3ccccc3Br)C2)CC1
InChIKey: CJKJTFOGPFWJNZ-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 = 22351.15 nM (pChEMBL 4.650000095367432)
Descriptors: MW 424.3, ALogP 2.1, HBA 4, HBD 0, PSA 70.16, QED 0.75
Compound (SMILES): O=C(CCCNCc1ccc(Cl)c2cccnc12)NC1CC1
InChIKey: PYIGUKYHSUVLOJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]-5-CT from human 5-HT5A receptor at 100 uM incubated for 2 hr by radioligand binding assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 317.82, ALogP 3.04, HBA 3, HBD 2, PSA 54.02, QED 0.77
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2cccc(I)c2)sc1C(=O)O
InChIKey: ZAMWHWCAPAYRHM-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 = 15122.22 nM (pChEMBL 4.820000171661377)
Descriptors: MW 423.25, ALogP 3.16, HBA 4, HBD 2, PSA 83.47, QED 0.74
Compound (SMILES): CCc1cccc(NS(=O)(=O)c2cc(C)c(C(=O)O)s2)c1
InChIKey: UNAKSNRJNVDAQY-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 = 11591.89 nM (pChEMBL 4.940000057220459)
Descriptors: MW 325.41, ALogP 3.12, HBA 4, HBD 2, PSA 83.47, QED 0.88
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2cccc(OC(F)F)c2)sc1C(=O)O
InChIKey: CXPPOLTYTHKTLC-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 = 3368.2 nM (pChEMBL 5.46999979019165)
Descriptors: MW 363.36, ALogP 3.16, HBA 5, HBD 2, PSA 92.7, QED 0.82
Compound (SMILES): CCCn1cc(NC(=O)c2ccc(NC(=O)NC3CC3)cc2)ccc1=O
InChIKey: JOQDZOKBWQMRKJ-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 = 4188.99 nM (pChEMBL 5.380000114440918)
Descriptors: MW 354.41, ALogP 2.79, HBA 4, HBD 3, PSA 92.23, QED 0.74
Compound (SMILES): CCCn1cc(NC(=O)c2ccncc2)ccc1=O
InChIKey: ICYINOYUJMKTEP-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 = 4002.94 nM (pChEMBL 5.400000095367432)
Descriptors: MW 257.29, ALogP 1.91, HBA 4, HBD 1, PSA 63.99, QED 0.91
Compound (SMILES): CCCn1cc(NC(=O)c2ccc(S(=O)(=O)CC)cc2)ccc1=O
InChIKey: BJJMMZHBMKMMGN-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 = 2370.43 nM (pChEMBL 5.619999885559082)
Descriptors: MW 348.42, ALogP 2.3, HBA 5, HBD 1, PSA 85.24, QED 0.87
Compound (SMILES): CCCn1cc(NC(=O)c2ccc(S(C)(=O)=O)cc2)ccc1=O
InChIKey: NVOYQGMLJUEOJA-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 847.23 nM (pChEMBL 6.070000171661377)
Descriptors: MW 334.4, ALogP 1.91, HBA 5, HBD 1, PSA 85.24, QED 0.9
Compound (SMILES): COc1ccc(N)c(N2CCN(C(C)=O)CC2)n1
InChIKey: SLSGBZVKCWAPAV-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 15595.49 nM (pChEMBL 4.809999942779541)
Descriptors: MW 250.3, ALogP 0.34, HBA 5, HBD 1, PSA 71.69, QED 0.82
Compound (SMILES): COCc1nc2cc(NCc3sc(C)nc3C)ccc2o1
InChIKey: ANYWCBVYCUZTJP-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.39, ALogP 3.66, HBA 6, HBD 1, PSA 60.18, QED 0.78
Compound (SMILES): COCc1nc2cc(NCc3scnc3C)ccc2o1
InChIKey: LKQJRGJQFUDQEV-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 90502.79 nM (pChEMBL 4.039999961853027)
Descriptors: MW 289.36, ALogP 3.35, HBA 6, HBD 1, PSA 60.18, QED 0.78
Compound (SMILES): CCCn1cc(NC(=O)c2ccc(NC(=O)NC3CC3)cc2)ccc1=O
InChIKey: JOQDZOKBWQMRKJ-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 7083.65 nM (pChEMBL 5.150000095367432)
Descriptors: MW 354.41, ALogP 2.79, HBA 4, HBD 3, PSA 92.23, QED 0.74
Compound (SMILES): CCCn1cc(NC(=O)c2ccncc2)ccc1=O
InChIKey: ICYINOYUJMKTEP-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 3641.61 nM (pChEMBL 5.440000057220459)
Descriptors: MW 257.29, ALogP 1.91, HBA 4, HBD 1, PSA 63.99, QED 0.91
Compound (SMILES): CCCn1cc(NC(=O)c2ccc(S(=O)(=O)CC)cc2)ccc1=O
InChIKey: BJJMMZHBMKMMGN-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 348.42, ALogP 2.3, HBA 5, HBD 1, PSA 85.24, QED 0.87
Compound (SMILES): CCCn1cc(NC(=O)c2ccc(S(C)(=O)=O)cc2)ccc1=O
InChIKey: NVOYQGMLJUEOJA-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 = 19572.9 nM (pChEMBL 4.710000038146973)
Descriptors: MW 334.4, ALogP 1.91, HBA 5, HBD 1, PSA 85.24, QED 0.9
Compound (SMILES): COCc1nc2cc(NCc3nc(C)cs3)ccc2o1
InChIKey: XQZSAUDVTJDHAK-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 33089.11 nM (pChEMBL 4.480000019073486)
Descriptors: MW 289.36, ALogP 3.35, HBA 6, HBD 1, PSA 60.18, QED 0.78
Compound (SMILES): COCc1nc2cc(NCc3sc(C)nc3C)ccc2o1
InChIKey: ANYWCBVYCUZTJP-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 19272.58 nM (pChEMBL 4.710000038146973)
Descriptors: MW 303.39, ALogP 3.66, HBA 6, HBD 1, PSA 60.18, QED 0.78
Compound (SMILES): COCc1nc2cc(NCc3ccc(CO)o3)ccc2o1
InChIKey: JWQXDFSUVSBZMM-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.3, ALogP 2.67, HBA 6, HBD 2, PSA 80.66, QED 0.73
Compound (SMILES): CCCn1cc(NC(=O)c2ccncc2)ccc1=O
InChIKey: ICYINOYUJMKTEP-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 3182.17 nM (pChEMBL 5.5)
Descriptors: MW 257.29, ALogP 1.91, HBA 4, HBD 1, PSA 63.99, QED 0.91
Compound (SMILES): CCCn1cc(NC(=O)c2ccc(S(=O)(=O)CC)cc2)ccc1=O
InChIKey: BJJMMZHBMKMMGN-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 = 2752.72 nM (pChEMBL 5.559999942779541)
Descriptors: MW 348.42, ALogP 2.3, HBA 5, HBD 1, PSA 85.24, QED 0.87
Compound (SMILES): CCCn1cc(NC(=O)c2ccc(S(C)(=O)=O)cc2)ccc1=O
InChIKey: NVOYQGMLJUEOJA-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 943.73 nM (pChEMBL 6.03000020980835)
Descriptors: MW 334.4, ALogP 1.91, HBA 5, HBD 1, PSA 85.24, QED 0.9
Compound (SMILES): COCc1nc2cc(NCc3nc(C)cs3)ccc2o1
InChIKey: XQZSAUDVTJDHAK-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 289.36, ALogP 3.35, HBA 6, HBD 1, PSA 60.18, QED 0.78
Compound (SMILES): CCCn1cc(NC(=O)c2ccc(S(=O)(=O)CC)cc2)ccc1=O
InChIKey: BJJMMZHBMKMMGN-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 2814.21 nM (pChEMBL 5.550000190734863)
Descriptors: MW 348.42, ALogP 2.3, HBA 5, HBD 1, PSA 85.24, QED 0.87
Compound (SMILES): CCCn1cc(NC(=O)c2ccc(S(C)(=O)=O)cc2)ccc1=O
InChIKey: NVOYQGMLJUEOJA-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 1368.83 nM (pChEMBL 5.860000133514404)
Descriptors: MW 334.4, ALogP 1.91, HBA 5, HBD 1, PSA 85.24, QED 0.9
Compound (SMILES): CCCn1cc(NC(=O)c2ccc(S(=O)(=O)CC)cc2)ccc1=O
InChIKey: BJJMMZHBMKMMGN-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 2056.14 nM (pChEMBL 5.690000057220459)
Descriptors: MW 348.42, ALogP 2.3, HBA 5, HBD 1, PSA 85.24, QED 0.87
Compound (SMILES): CCCn1cc(NC(=O)c2ccc(S(C)(=O)=O)cc2)ccc1=O
InChIKey: NVOYQGMLJUEOJA-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 334.4, ALogP 1.91, HBA 5, HBD 1, PSA 85.24, QED 0.9
Compound (SMILES): O=C(/C(=N/Nc1cccc([N+](=O)[O-])c1)C(=O)C(F)(F)F)c1ccc(Br)cc1
InChIKey: UWSJONFPLPIHFT-XKZIYDEJSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 444.16, ALogP 4.14, HBA 6, HBD 1, PSA 101.67, QED 0.24
Compound (SMILES): COc1ccc(Cl)cc1N(CC(=O)N/N=C/c1ccc(OC(C)C)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIKey: CPBAGQYTZMKBCP-RWPZCVJISA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 575.04, ALogP 4.7, HBA 8, HBD 1, PSA 140.44, QED 0.2
Compound (SMILES): CCCc1noc2c1/C(=N\O)CCC2
InChIKey: VHGZNFIFFJMVTP-XFFZJAGNSA-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 194.23, ALogP 2.14, HBA 4, HBD 1, PSA 58.62, QED 0.58
Compound (SMILES): COc1ccc(Br)cc1/C=N/NC(=O)c1cc(Br)ccc1O
InChIKey: GZEHRVQLBYFJGA-QGMBQPNBSA-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 428.08, ALogP 3.69, HBA 4, HBD 2, PSA 70.92, QED 0.58
Compound (SMILES): COc1ccc(/C=N/Nc2ncc(C(F)(F)F)cc2Cl)c(OC)c1OC
InChIKey: NFDFOGXGKSCYTI-QPJQQBGISA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 389.76, ALogP 4.23, HBA 6, HBD 1, PSA 64.97, QED 0.59
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1C(=O)OCC(=O)c1ccc2c(c1)OCCO2
InChIKey: UXUDQKRPOSGESN-ZBJSNUHESA-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 473.48, ALogP 2.92, HBA 10, HBD 1, PSA 129.95, QED 0.34
Compound (SMILES): COc1ccccc1N1CCN(/N=C/c2cccc(O)c2)CC1
InChIKey: TUMWRGAABYOSEC-XMHGGMMESA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 311.39, ALogP 2.56, HBA 5, HBD 1, PSA 48.3, QED 0.88
Compound (SMILES): COc1ccc(/C=N/CCCN2CCOCC2)cc1
InChIKey: JNHMOIOBCVLGHX-DTQAZKPQSA-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 262.35, ALogP 1.84, HBA 4, HBD 0, PSA 34.06, QED 0.58
Compound (SMILES): Cc1cccn2c(=O)c(/C=N/O)c(N3CCCC3)nc12
InChIKey: LKRHOXPBXRMLQW-OQLLNIDSSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 272.31, ALogP 1.41, HBA 6, HBD 1, PSA 70.2, QED 0.51
Compound (SMILES): COc1ccc(C(=O)N/N=C2/SCC(=O)N2Cc2ccc3c(c2)OCO3)cc1OC
InChIKey: SXVVQRWRAXZCBQ-LSDHQDQOSA-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 429.45, ALogP 2.21, HBA 8, HBD 1, PSA 98.69, QED 0.7
Compound (SMILES): COc1ccc(/C=N/NC(=O)C2CCCC2)cc1
InChIKey: SLONOQCSMAJHJS-XNTDXEJSSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 246.31, ALogP 2.34, HBA 3, HBD 1, PSA 50.69, QED 0.65
Compound (SMILES): CCNc1c(NC(C)=O)c(=O)oc2ccccc12
InChIKey: WLQYLVNLRCKQKU-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 246.27, ALogP 2.18, HBA 4, HBD 2, PSA 71.34, QED 0.81
Compound (SMILES): CO/N=C(/CS(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1
InChIKey: HMDFGZHNDLMADT-ZCXUNETKSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 333.41, ALogP 2.83, HBA 5, HBD 0, PSA 64.96, QED 0.6
Compound (SMILES): CC/C(=N\NC(N)=O)c1ccc(OC)c(OC)c1
InChIKey: NKJZUUWMBHYQJZ-NTEUORMPSA-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 251.29, ALogP 1.49, HBA 4, HBD 2, PSA 85.94, QED 0.61
Compound (SMILES): CC1CCCC1/C(=N/O)c1ccccc1
InChIKey: WESHMPKYQQWPMA-BUHFOSPRSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 203.28, ALogP 3.3, HBA 2, HBD 1, PSA 32.59, QED 0.45
Compound (SMILES): COc1ccc(N=C(C)N(C)CCNS(=O)(=O)c2ccc(Cl)cc2)cc1Cl.I
InChIKey: BYAAEQJJWKZBFR-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 430.36, ALogP 3.96, HBA 4, HBD 1, PSA 71, QED 0.53
Compound (SMILES): O=C(CSc1nc2ccccc2[nH]1)N/N=C/c1ccncc1
InChIKey: NFZHWZFMXUIYCX-RQZCQDPDSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 311.37, ALogP 2.2, HBA 5, HBD 2, PSA 83.03, QED 0.43
Compound (SMILES): COc1cccc(/C=N/NC(=O)CO/N=C(\C)c2cccs2)c1OC
InChIKey: WWYRIHRQIOINLV-VSLWDWNJSA-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 361.42, ALogP 2.66, HBA 7, HBD 1, PSA 81.51, QED 0.58
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2-c2ccc(OCC)cc2)cc1
InChIKey: VCAAJAQNRPDMCW-ZMOGYAJESA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 462.47, ALogP 2.46, HBA 11, HBD 2, PSA 155.57, QED 0.28
Compound (SMILES): Cc1cs/c(=N\c2c(C)n(C)n(-c3ccccc3)c2=O)n1Cc1ccccc1
InChIKey: NRTMVMXNIYORIQ-FCQUAONHSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 390.51, ALogP 3.94, HBA 6, HBD 0, PSA 44.22, QED 0.52
Compound (SMILES): Cc1occc1C(=O)N/N=C/c1ccc(OCc2ccccc2)cc1
InChIKey: ZUOGWZCLQRDDOA-FYJGNVAPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 334.38, ALogP 3.93, HBA 4, HBD 1, PSA 63.83, QED 0.55
Compound (SMILES): Cc1cccc(C)c1N(CC(=O)N/N=C/c1cc(Br)c(C)o1)S(C)(=O)=O
InChIKey: DBJIMGGQBASBQY-DJKKODMXSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 442.34, ALogP 2.88, HBA 5, HBD 1, PSA 91.98, QED 0.55
Compound (SMILES): O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)N/N=C/c1ccccc1C(=O)O
InChIKey: GRPDYFNYAAZTNC-WGOQTCKBSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 499.98, ALogP 3.42, HBA 5, HBD 2, PSA 116.14, QED 0.33
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)N/N=C/c1ccccc1
InChIKey: BTIQROIQLIVGNC-GZTJUZNOSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 272.74, ALogP 3.03, HBA 2, HBD 1, PSA 41.46, QED 0.67
Compound (SMILES): O=C(O)CC1S/C(=N\N=C2CCCCCCC2)N(c2ccccc2)C1=O
InChIKey: SUNHNCOUVBVRPZ-VZCXRCSSSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 373.48, ALogP 4.07, HBA 5, HBD 1, PSA 82.33, QED 0.81
Compound (SMILES): O=C(N/N=C/c1ccccc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIKey: GNQXMRFOLRGUFW-CPNJWEJPSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 354.37, ALogP 2.2, HBA 6, HBD 1, PSA 97.07, QED 0.5
Compound (SMILES): COC(=O)C1=C(C)N=C(C)C(=C(O)OC)C1C(=O)OC(C)C(=O)c1ccccc1
InChIKey: NBLNBGWFTPQTBZ-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 401.42, ALogP 2.75, HBA 8, HBD 1, PSA 111.49, QED 0.44
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2C(C)C)s1
InChIKey: IVPHQVUHKLBEPC-OMCISZLKSA-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 360.4, ALogP 1.49, HBA 10, HBD 2, PSA 137.11, QED 0.52
Compound (SMILES): Cc1ccc(/C=N/NC(=O)CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)s1
InChIKey: VJJLDYZCOFQUOY-UDWIEESQSA-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 485.43, ALogP 2.28, HBA 6, HBD 1, PSA 82.08, QED 0.5
Compound (SMILES): Cc1cccc(/C=N/n2c(C)nnc2C)c1
InChIKey: SWHDFEXAOKTZNV-MDWZMJQESA-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 214.27, ALogP 2.09, HBA 4, HBD 0, PSA 43.07, QED 0.72
Compound (SMILES): Cc1ccc(/C=N/Nc2nnc(Cc3ccccc3)c(O)n2)o1
InChIKey: BRNILPALSNSGKI-LICLKQGHSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 309.33, ALogP 2.52, HBA 7, HBD 2, PSA 96.43, QED 0.56
Compound (SMILES): COc1ccccc1-c1cc(C(=O)N/N=C/c2ccoc2)c2ccccc2n1
InChIKey: CVYDSLQJASMRCV-YDZHTSKRSA-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 371.4, ALogP 4.27, HBA 5, HBD 1, PSA 76.72, QED 0.42
Compound (SMILES): Cc1nc(C)c(CC(=O)N/N=C/c2ccc(O)cc2)c(O)n1
InChIKey: RJWAHTZLXVLMQI-LZYBPNLTSA-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 300.32, ALogP 1.2, HBA 6, HBD 3, PSA 107.7, QED 0.58
Compound (SMILES): COc1cc(/C=N/NC(=O)CCC(=O)Nc2ccc(Br)cc2)ccc1O
InChIKey: LFOFYZFLFYWBJS-RGVLZGJSSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 420.26, ALogP 3.03, HBA 5, HBD 3, PSA 100.02, QED 0.47
Compound (SMILES): C(/C=C/c1ccccc1)=N/N1CCN(c2ccccc2)CC1
InChIKey: DRZKQZGSCHQABC-WAYKPHQQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 291.4, ALogP 3.51, HBA 3, HBD 0, PSA 18.84, QED 0.8
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(/C=N/O)nc1
InChIKey: KNLSOQAYEJEXFE-LICLKQGHSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 255.28, ALogP 1.82, HBA 4, HBD 2, PSA 74.58, QED 0.5
Compound (SMILES): Brc1csc(/C=N/Nc2nc3ccccc3s2)c1
InChIKey: GZQZQOQJDQFUNS-MKMNVTDBSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 338.26, ALogP 4.57, HBA 5, HBD 1, PSA 37.28, QED 0.56
Compound (SMILES): O=C(/N=C1\N=C2C=CC(Cl)=CN2Cc2ccccc21)c1cccs1
InChIKey: JODBYNRHXKIANW-FXBPSFAMSA-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 353.83, ALogP 4.2, HBA 3, HBD 0, PSA 45.03, QED 0.77
Compound (SMILES): C=CCOc1c(Br)cc(/C=N/NC(N)=O)cc1OC
InChIKey: YBPMSBCGHZFOCN-VIZOYTHASA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 328.17, ALogP 2.02, HBA 4, HBD 2, PSA 85.94, QED 0.48
Compound (SMILES): Cc1cc(C)nc(SCC(=O)N/N=C/c2ccc3c(c2)OCO3)n1
InChIKey: SLMNEMFFRXAHAI-REZTVBANSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 344.4, ALogP 2.06, HBA 7, HBD 1, PSA 85.7, QED 0.39
Compound (SMILES): O=C(N/N=C/c1ccccc1F)NC1CCCCC1
InChIKey: YNYUIXAXYKCALF-MHWRWJLKSA-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 263.32, ALogP 2.79, HBA 2, HBD 2, PSA 53.49, QED 0.64
Compound (SMILES): Brc1ccc(-n2cccc2/C=N/n2cnnc2)cc1
InChIKey: QKLARDNUOGWASM-CAOOACKPSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 316.16, ALogP 2.71, HBA 5, HBD 0, PSA 48, QED 0.7
Compound (SMILES): O=C(N/N=C/c1cccc(O)c1)c1csc2ccccc12
InChIKey: TVTKCKQIKRKXHQ-RQZCQDPDSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 296.35, ALogP 3.37, HBA 4, HBD 2, PSA 61.69, QED 0.57
Compound (SMILES): O=c1c2c(O)cc(O)cc2oc2ccc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12
InChIKey: DEECNXKKAFXSQE-FNLIOREZSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 584.48, ALogP -2.93, HBA 16, HBD 10, PSA 269.43, QED 0.13
Compound (SMILES): CCOC(=O)C(/C(C)=N/NC(=O)c1ccccc1[N+](=O)[O-])C(C)C
InChIKey: HXBWURBQFKKGKD-GZTJUZNOSA-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 335.36, ALogP 2.54, HBA 6, HBD 1, PSA 110.9, QED 0.36
Compound (SMILES): Cc1ncc(CO)c(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c1O
InChIKey: LFHHKSCBFQDXTK-SRZZPIQSSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 418.48, ALogP 1.14, HBA 7, HBD 3, PSA 132.19, QED 0.48
Compound (SMILES): CCOc1ccc2c(c1)s/c(=N/C(=O)C1CC1)n2C
InChIKey: UWCPRTURBNLNFZ-CCEZHUSRSA-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 276.36, ALogP 2.48, HBA 4, HBD 0, PSA 43.59, QED 0.86
Compound (SMILES): CCOc1cc(Br)c(Br)c(/C=N/c2ccc(NC(C)=O)cc2)c1O
InChIKey: YDFUFFJFCBJFJC-AWQFTUOYSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 456.13, ALogP 5.02, HBA 4, HBD 2, PSA 70.92, QED 0.62
Compound (SMILES): COC(=O)Cn1/c(=N/C(=O)c2cc(OC)c(OC)c(OC)c2)sc2cc(OC)ccc21
InChIKey: XLPOQHMWICJKLJ-DQRAZIAOSA-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 446.48, ALogP 2.65, HBA 9, HBD 0, PSA 97.58, QED 0.51
Compound (SMILES): CCCCn1c(=O)c(C(=O)N/N=C/c2ccc(F)cc2)c(O)c2ccccc21
InChIKey: CDINOOWEFXALQI-YDZHTSKRSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 381.41, ALogP 3.41, HBA 5, HBD 2, PSA 83.69, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N/N=C2\C3CN4CCN(C3)CC2(c2ccccc2)C4)cc1
InChIKey: NPIYFUKWIIWJIQ-SLEBQGDGSA-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 416.57, ALogP 3.27, HBA 4, HBD 1, PSA 47.94, QED 0.78
Compound (SMILES): C/C(=N\NC(=O)c1cccnc1)c1ccc(-n2ccnc2)cc1
InChIKey: JKAXBDWBQYBEOZ-DEDYPNTBSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for activators of the Aryl Hydrocarbon Receptor (AHR). (Class of assay: confirmatory) [Related pubchem assays: 2796 (Primary screen (AHR activators in singlicate)), 2845 (Confirmation screen (AHR activators in triplicate)), 434939 (Counterscreen (PXR activators in triplicate)), 2804 (Summary (AHR activators))]
Measurement: EC50 = 5460 nM (pChEMBL 5.260000228881836)
Descriptors: MW 305.34, ALogP 2.42, HBA 5, HBD 1, PSA 72.17, QED 0.59
Compound (SMILES): Cc1ccc(CN(CC(=O)N/N=C/c2ccco2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: RZJNALFFKQFREG-OEAKJJBVSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 425.51, ALogP 3.24, HBA 5, HBD 1, PSA 91.98, QED 0.44
Compound (SMILES): CC(NC1=C(C(=O)CCCN2C(=O)c3ccccc3C2=O)C(=O)CC(C)(C)C1)C(=O)O
InChIKey: ABZMWNNRUYYZII-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 426.47, ALogP 2.34, HBA 6, HBD 2, PSA 120.85, QED 0.48
Compound (SMILES): CCC(C(=O)N/N=C(\C)c1cccnc1)c1ccccc1
InChIKey: ZPAIUMLMIHDCJW-CPNJWEJPSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 281.36, ALogP 3.12, HBA 3, HBD 1, PSA 54.35, QED 0.68
Compound (SMILES): O=[N+]([O-])c1cc2c(cc1/C=N/Nc1nc(Nc3ccccc3)nc(N3CCCCC3)n1)OCO2
InChIKey: OGQPLMDCHSJQMU-YDZHTSKRSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 462.47, ALogP 3.69, HBA 11, HBD 2, PSA 139.93, QED 0.3
Compound (SMILES): CN(C)c1ccc(N2/C(=N/C(=O)CCc3ccccc3)SC3CS(=O)(=O)CC32)cc1
InChIKey: RJGSQMPEAPIPQW-FCQUAONHSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 443.59, ALogP 2.99, HBA 5, HBD 0, PSA 70.05, QED 0.71
Compound (SMILES): CCOc1ccc(/N=C2\SC(C(=O)O)CC(=O)N2C)cc1
InChIKey: AVHYRQUXPPPFMH-PFONDFGASA-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 308.36, ALogP 2.12, HBA 5, HBD 1, PSA 79.2, QED 0.92
Compound (SMILES): C/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccc(C)o1
InChIKey: VPIRQNZWLUYGDZ-NTCAYCPXSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 292.36, ALogP 2.6, HBA 4, HBD 1, PSA 71.67, QED 0.7
Compound (SMILES): CCC(CO)/N=C1\CC(C)(C)CC(O)=C1[N+](=O)[O-]
InChIKey: FARZBYBMYUGJND-UKTHLTGXSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 256.3, ALogP 2.06, HBA 5, HBD 2, PSA 95.96, QED 0.59
Compound (SMILES): COc1ccccc1N1/C(=N/C(=O)C2CCCCC2)SC2CS(=O)(=O)CC21
InChIKey: PQBOUERFOZOMQM-VXPUYCOJSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 408.55, ALogP 2.88, HBA 5, HBD 0, PSA 76.04, QED 0.77
Compound (SMILES): C/C(=N\Nc1cccc(Cl)c1)c1ccc(-n2ccnc2)cc1
InChIKey: HLMZHKZGHOWATD-DEDYPNTBSA-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 310.79, ALogP 4.36, HBA 4, HBD 1, PSA 42.21, QED 0.57