lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1c2ncc(Cn3cncn3)n2CCN1C(=O)c1ccsc1
InChIKey: YAEZHRZFZXLXOF-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 328.4, ALogP 1.8, HBA 7, HBD 0, PSA 68.84, QED 0.74
Compound (SMILES): CCOCC1CN(C(=O)C2=CCCC2)Cc2cnn(C)c21
InChIKey: HMCIHDRWAKBKRO-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 289.38, ALogP 1.99, HBA 4, HBD 0, PSA 47.36, QED 0.85
Compound (SMILES): Cn1cccc1CN1CCc2ncnc(-c3cccnc3)c2CC1
InChIKey: VWHOTWJUHRESGD-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 319.41, ALogP 2.48, HBA 5, HBD 0, PSA 46.84, QED 0.74
Compound (SMILES): CN(C)CCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1ccncc1
InChIKey: WJAVFLSQMOOMFT-ARFHVFGLSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 319.4, ALogP 1.03, HBA 5, HBD 0, PSA 54.9, QED 0.81
Compound (SMILES): O=C(c1cnccn1)N1C[C@@H]2[C@@H](C1)OCC(=O)N2CC1CCCC1
InChIKey: NYJJKRFVWCLENC-HUUCEWRRSA-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 330.39, ALogP 0.72, HBA 5, HBD 0, PSA 75.63, QED 0.82
Compound (SMILES): CNC(=O)c1cc2c(nc1NC(C)C)CCNCC2
InChIKey: FZQTWVYRMJMBGG-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 = 60252.77 nM (pChEMBL 4.21999979019165)
Descriptors: MW 262.36, ALogP 0.95, HBA 4, HBD 3, PSA 66.05, QED 0.76
Compound (SMILES): CNC(=O)c1cc2c(nc1NCC1CC1)CCNCC2
InChIKey: ABMQONRUQWYBOQ-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 = 71971.34 nM (pChEMBL 4.139999866485596)
Descriptors: MW 274.37, ALogP 0.95, HBA 4, HBD 3, PSA 66.05, QED 0.76
Compound (SMILES): CNC(=O)N1CCc2cc(C(=O)NCC3CC3)c(NC(C)C)nc2CC1
InChIKey: XFJDXYBRWPOJCL-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 = 10740.78 nM (pChEMBL 4.96999979019165)
Descriptors: MW 359.47, ALogP 1.78, HBA 4, HBD 3, PSA 86.36, QED 0.75
Compound (SMILES): Cc1ncnc2c1CCN(C(=O)c1ccoc1)CC2
InChIKey: ZFAVHPNLMCOOGT-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 257.29, ALogP 1.62, HBA 4, HBD 0, PSA 59.23, QED 0.78
Compound (SMILES): COCCNC(=O)c1nc2c(s1)CCCN2c1ccc(C)nn1
InChIKey: ITBUSRXKBGYSIU-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 333.42, ALogP 1.7, HBA 7, HBD 1, PSA 80.24, QED 0.84
Compound (SMILES): Cc1ccc(N2CCOCC3(CCCN(c4ncc(F)cn4)C3)C2)nn1
InChIKey: PPCVKKAOUDXUDV-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.42, ALogP 1.84, HBA 7, HBD 0, PSA 67.27, QED 0.81
Compound (SMILES): Cc1cnc(N2CCCC3(COCCN(c4ccc(C)nn4)C3)C2)nc1
InChIKey: FDUKTGYPHHRWLP-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.46, ALogP 2.01, HBA 7, HBD 0, PSA 67.27, QED 0.82
Compound (SMILES): Cc1ccc(N2CCCC3(COCCN(c4cnccn4)C3)C2)nn1
InChIKey: QTEIGTBDDPBYAX-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.43, ALogP 1.7, HBA 7, HBD 0, PSA 67.27, QED 0.82
Compound (SMILES): c1ccc(N2CCOCC3(CCCN(c4nccs4)C3)C2)nc1
InChIKey: ZTQLGDMCIOOBTQ-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.46, ALogP 2.66, HBA 6, HBD 0, PSA 41.49, QED 0.85
Compound (SMILES): c1cc(-c2ccc3c(c2)CCC32CCN(c3nncs3)CC2)co1
InChIKey: NSTBYMLHMQTSRK-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 12456.46 nM (pChEMBL 4.909999847412109)
Descriptors: MW 337.45, ALogP 4.28, HBA 5, HBD 0, PSA 42.16, QED 0.7
Compound (SMILES): c1cc(-c2ccc3c(c2)C2(CC3)CCN(c3nncs3)CC2)ccn1
InChIKey: NLPXIDUCHOPUDZ-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 29813.61 nM (pChEMBL 4.53000020980835)
Descriptors: MW 348.48, ALogP 4.08, HBA 5, HBD 0, PSA 41.91, QED 0.7
Compound (SMILES): O=C1CCCN1Cc1ncn2c1CN(C(=O)NC1CCCC1)CCC2
InChIKey: BFMQWCNIYWSDBI-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.45, ALogP 1.86, HBA 4, HBD 1, PSA 70.47, QED 0.91
Compound (SMILES): Cc1nc(N2CCCC2)nc2c1CCN(C(=O)C1CCC1)CC2
InChIKey: MYBMBKOOOMAARQ-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 314.43, ALogP 2.11, HBA 4, HBD 0, PSA 49.33, QED 0.84
Compound (SMILES): Cc1ccc(C(=O)N2C[C@@H]3COC[C@]3(COCc3cccnc3)C2)cn1
InChIKey: XPCQEBXLJQAEFK-UYAOXDASSA-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 353.42, ALogP 2.09, HBA 5, HBD 0, PSA 64.55, QED 0.82
Compound (SMILES): Cc1nc(C(=O)N2C[C@@H]3COC[C@]3(COCc3cccnc3)C2)cs1
InChIKey: AHFRYNSJMNZPOZ-CRAIPNDOSA-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 359.45, ALogP 2.15, HBA 6, HBD 0, PSA 64.55, QED 0.82
Compound (SMILES): O=C(c1ncccn1)N1C[C@@H]2COC[C@]2(COCc2cccnc2)C1
InChIKey: HLJQJXAZUOOJRJ-CRAIPNDOSA-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 340.38, ALogP 1.18, HBA 6, HBD 0, PSA 77.44, QED 0.81
Compound (SMILES): CCn1c(SCC(=O)N2CCCC2)nc2cc(C)[nH]c2c1=O
InChIKey: QLTDPBVSXNVDNC-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.42, ALogP 1.77, HBA 5, HBD 1, PSA 70.99, QED 0.69
Compound (SMILES): CCc1ccc(C(O)CN2CCN(c3cccc(OC)c3)CC2)cc1
InChIKey: SNPOFWGOVJLEGW-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 = 23180.46 nM (pChEMBL 4.630000114440918)
Descriptors: MW 340.47, ALogP 3.11, HBA 4, HBD 1, PSA 35.94, QED 0.88
Compound (SMILES): c1cc(-c2nnc3sc(CCN4CCCC4)nn23)ccn1
InChIKey: JDNSZDQLKLDLGI-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 300.39, ALogP 1.89, HBA 7, HBD 0, PSA 59.21, QED 0.74
Compound (SMILES): CS(=O)(=O)N1CCC2(CC1)CN(CCn1cccn1)C(=O)CO2
InChIKey: GYYTVLILYPVGJL-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 342.42, ALogP -0.46, HBA 6, HBD 0, PSA 84.74, QED 0.74
Compound (SMILES): CCN(C(=O)c1nc2c(s1)CCCN2Cc1ccccc1)C(C)C
InChIKey: HFRXFQXCTGAROI-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 17284.09 nM (pChEMBL 4.760000228881836)
Descriptors: MW 343.5, ALogP 3.97, HBA 4, HBD 0, PSA 36.44, QED 0.82
Compound (SMILES): O=C(c1nc2c(s1)CCCN2CC1CC1)N1CCOCC1
InChIKey: LXFNGZZAKUZLRV-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 13180.54 nM (pChEMBL 4.880000114440918)
Descriptors: MW 307.42, ALogP 1.78, HBA 5, HBD 0, PSA 45.67, QED 0.85
Compound (SMILES): CN1CCCN(C(=O)c2nc3c(s2)CCCN3CC2CC2)CC1
InChIKey: ISEBMNHZQMIJRD-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 55550.3 nM (pChEMBL 4.25)
Descriptors: MW 334.49, ALogP 2.08, HBA 5, HBD 0, PSA 39.68, QED 0.85
Compound (SMILES): CNC(=O)c1cc2c(nc1NCC(C)C)CCN(S(C)(=O)=O)CC2
InChIKey: WUVJNNHXNGISML-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 = 16435.73 nM (pChEMBL 4.78000020980835)
Descriptors: MW 354.48, ALogP 0.87, HBA 5, HBD 2, PSA 91.4, QED 0.82
Compound (SMILES): COCC1CN(Cc2ccsc2)Cc2cnn(C)c21
InChIKey: QSYPAZNVGBFQFQ-UHFFFAOYSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 277.39, ALogP 2.23, HBA 5, HBD 0, PSA 30.29, QED 0.86
Compound (SMILES): CC(C)NC(=O)C1Cc2nc(-c3ccsc3)sc2N1CC1CC1
InChIKey: DMHOTFHBQQCXDH-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 37263.39 nM (pChEMBL 4.429999828338623)
Descriptors: MW 347.51, ALogP 3.54, HBA 5, HBD 1, PSA 45.23, QED 0.9
Compound (SMILES): COCCN1CCCc2sc(C(=O)NCC3CCCO3)nc21
InChIKey: WQPUQAYSGVUIAW-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 24070.27 nM (pChEMBL 4.619999885559082)
Descriptors: MW 325.43, ALogP 1.45, HBA 6, HBD 1, PSA 63.69, QED 0.86
Compound (SMILES): CNC(=O)c1cc2c(nc1NC(C)C)CCNCC2
InChIKey: FZQTWVYRMJMBGG-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 = 24975.53 nM (pChEMBL 4.599999904632568)
Descriptors: MW 262.36, ALogP 0.95, HBA 4, HBD 3, PSA 66.05, QED 0.76
Compound (SMILES): CNC(=O)c1cc2c(nc1NCC1CC1)CCNCC2
InChIKey: ABMQONRUQWYBOQ-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 = 24743.14 nM (pChEMBL 4.610000133514404)
Descriptors: MW 274.37, ALogP 0.95, HBA 4, HBD 3, PSA 66.05, QED 0.76
Compound (SMILES): CNC(=O)N1CCc2cc(C(=O)NCC3CC3)c(NC(C)C)nc2CC1
InChIKey: XFJDXYBRWPOJCL-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 = 18710.39 nM (pChEMBL 4.730000019073486)
Descriptors: MW 359.47, ALogP 1.78, HBA 4, HBD 3, PSA 86.36, QED 0.75
Compound (SMILES): c1ccc(N2CCOCC3(CCCN(c4nccs4)C3)C2)nc1
InChIKey: ZTQLGDMCIOOBTQ-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.46, ALogP 2.66, HBA 6, HBD 0, PSA 41.49, QED 0.85
Compound (SMILES): c1cc(-c2ccc3c(c2)CCC32CCN(c3nncs3)CC2)co1
InChIKey: NSTBYMLHMQTSRK-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 10130.55 nM (pChEMBL 4.989999771118164)
Descriptors: MW 337.45, ALogP 4.28, HBA 5, HBD 0, PSA 42.16, QED 0.7
Compound (SMILES): c1cc(-c2ccc3c(c2)C2(CC3)CCN(c3nncs3)CC2)ccn1
InChIKey: NLPXIDUCHOPUDZ-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 26752.77 nM (pChEMBL 4.570000171661377)
Descriptors: MW 348.48, ALogP 4.08, HBA 5, HBD 0, PSA 41.91, QED 0.7
Compound (SMILES): CCc1ccc(C(O)CN2CCN(c3cccc(OC)c3)CC2)cc1
InChIKey: SNPOFWGOVJLEGW-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 = 27301.93 nM (pChEMBL 4.559999942779541)
Descriptors: MW 340.47, ALogP 3.11, HBA 4, HBD 1, PSA 35.94, QED 0.88
Compound (SMILES): CS(=O)(=O)N1CCC2(CC1)CN(CCn1cccn1)C(=O)CO2
InChIKey: GYYTVLILYPVGJL-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 342.42, ALogP -0.46, HBA 6, HBD 0, PSA 84.74, QED 0.74
Compound (SMILES): CN(Cc1cccnc1)CC1CC12CCN(Cc1nccs1)CC2
InChIKey: YFOJHPXRILZTBA-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 342.51, ALogP 3.27, HBA 5, HBD 0, PSA 32.26, QED 0.81
Compound (SMILES): COc1cc(/C=N/NC(=O)CC2(C)OCCCO2)ccc1OCc1ccc(Cl)cc1Cl
InChIKey: UJDRHBXBTFHIOJ-DHRITJCHSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 467.35, ALogP 4.57, HBA 6, HBD 1, PSA 78.38, QED 0.45
Compound (SMILES): CCOc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)N=C(N)N)cc2)cc1
InChIKey: VWBIYKYJCUCGTO-VAWYXSNFSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 388.45, ALogP 1.86, HBA 5, HBD 3, PSA 136.87, QED 0.27
Compound (SMILES): Cn1cccc1/C=N/N1CCN(c2ccccn2)CC1
InChIKey: SOSMYCLKUZHNOA-GHRIWEEISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 269.35, ALogP 1.58, HBA 5, HBD 0, PSA 36.66, QED 0.79
Compound (SMILES): Cc1cccc(C#N)c1NC1=CC(=O)CC(C)(C)C1.Cl
InChIKey: ANBAEBRUCGLVJB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 254.33, ALogP 3.55, HBA 3, HBD 1, PSA 52.89, QED 0.88
Compound (SMILES): COc1cc(/C=c2\sc3nc(-c4ccncc4)nn3c2=O)ccc1OC(C)=O
InChIKey: AYXOMBRFCODXCT-YBEGLDIGSA-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 394.41, ALogP 1.69, HBA 9, HBD 0, PSA 95.68, QED 0.38
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(C(=O)/N=c2\sccn2C)ccc1OC
InChIKey: DHXJTMSNGMNGFC-MSUUIHNZSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 383.5, ALogP 1.87, HBA 6, HBD 0, PSA 80.97, QED 0.76
Compound (SMILES): COc1ccc(/N=C2/C(=O)N3CCCc4cccc2c43)cc1
InChIKey: IKCOOITZLHRKOA-KNTRCKAVSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 292.34, ALogP 3.11, HBA 3, HBD 0, PSA 41.9, QED 0.85
Compound (SMILES): COC(=O)c1ccc(NC(=O)CO/N=C2\CCCc3nonc32)cc1
InChIKey: NBGSLIXLPDACLM-LDADJPATSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 344.33, ALogP 1.55, HBA 8, HBD 1, PSA 115.91, QED 0.65
Compound (SMILES): Cc1nn(-c2ccccc2)c(O)c1/C=N/c1cnc2ccccc2c1
InChIKey: KMZAQYYKGMKDNY-FYJGNVAPSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 328.38, ALogP 4.19, HBA 5, HBD 1, PSA 63.3, QED 0.57
Compound (SMILES): O=C(CSCc1ccc(Cl)cc1)N/N=C/c1ccco1
InChIKey: DSAQNDOSKYFHMB-LZYBPNLTSA-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 308.79, ALogP 3.32, HBA 4, HBD 1, PSA 54.6, QED 0.66
Compound (SMILES): CCOc1cc(C(=O)NCC(=O)N/N=C/c2sccc2C)cc(OCC)c1OCC
InChIKey: OHYZGRHYKIIMPU-FSJBWODESA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 433.53, ALogP 3.13, HBA 7, HBD 2, PSA 98.25, QED 0.42
Compound (SMILES): O=C(Cc1ccccc1)N/N=C/c1cc2c(cc1Cl)OCO2
InChIKey: CJYFYOUPBJEKOR-GIJQJNRQSA-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 316.74, ALogP 2.76, HBA 4, HBD 1, PSA 59.92, QED 0.7
Compound (SMILES): CCCCCC(/C=N/Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])=C\c1ccccc1
InChIKey: PGMOOTVWTNCXBW-GHIYOIPNSA-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 486.59, ALogP 4.68, HBA 7, HBD 1, PSA 114.14, QED 0.21
Compound (SMILES): COc1cccc(/C=N\NC(=O)c2cc(OCC(F)(F)F)ccc2OCC(F)(F)F)c1
InChIKey: KXQDXRNUBJTRGR-WMDMUMDLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 450.34, ALogP 4.34, HBA 5, HBD 1, PSA 69.15, QED 0.37
Compound (SMILES): C/C(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)=N\NC(=O)c1cccc(O)c1
InChIKey: LPXNRFHBBCNPLM-YSURURNPSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 413.78, ALogP 4.2, HBA 4, HBD 3, PSA 90.79, QED 0.51
Compound (SMILES): CCO/C(O)=C1\C(C)=Nc2ncnn2C1c1ccc2c(c1)OCO2
InChIKey: MTVCENXAXFNNOH-FYWRMAATSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 328.33, ALogP 2.51, HBA 8, HBD 1, PSA 90.99, QED 0.87
Compound (SMILES): O=C(CNC(=O)c1cccs1)N/N=C/c1ccc(Cl)cc1
InChIKey: VHOKJZVMLASOOX-CAOOACKPSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 321.79, ALogP 2.28, HBA 4, HBD 2, PSA 70.56, QED 0.65
Compound (SMILES): CC(=O)O.O=c1/c(=C\c2cccc(O)c2)sc2nc(-c3ccccc3)c(-c3ccccc3)n12
InChIKey: IJTDKNGLCFAKAP-QMGGKDRNSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 396.47, ALogP 4.34, HBA 5, HBD 1, PSA 54.6, QED 0.49
Compound (SMILES): Cc1nn(-c2ccccc2)c(O)c1/C=N\Cc1ccco1
InChIKey: AQTVLUKKONWJTA-BOPFTXTBSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 281.31, ALogP 3.1, HBA 5, HBD 1, PSA 63.55, QED 0.75
Compound (SMILES): COc1ccccc1C(=O)N/N=C(\C)CC(=O)Nc1ccccc1NC(C)=O
InChIKey: ATCONRTUMKCFNC-YDZHTSKRSA-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 382.42, ALogP 2.79, HBA 5, HBD 3, PSA 108.89, QED 0.51
Compound (SMILES): O=C(N/N=C\c1cccc(OC(=O)c2ccco2)c1)c1ccc2c(c1)OCO2
InChIKey: GNYOHTYZOUTCQW-NHDPSOOVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 378.34, ALogP 2.99, HBA 7, HBD 1, PSA 99.36, QED 0.32
Compound (SMILES): C/C(=N\NC(=O)COc1ccccc1)c1ccc(O)cc1
InChIKey: GFKATHUZHCCVSU-SFQUDFHCSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 284.31, ALogP 2.31, HBA 4, HBD 2, PSA 70.92, QED 0.65
Compound (SMILES): NC(=O)N/N=C/c1cc(Br)ccc1OCC(=O)NCc1ccccc1
InChIKey: RGOHLVOWEAHVJV-UFFVCSGVSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 405.25, ALogP 2.15, HBA 4, HBD 3, PSA 105.81, QED 0.49
Compound (SMILES): O=C(CC(=O)N/N=C/c1c(F)cccc1Cl)NCc1ccccc1
InChIKey: HOGACZXEZCQQRV-SRZZPIQSSA-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 347.78, ALogP 2.64, HBA 3, HBD 2, PSA 70.56, QED 0.48
Compound (SMILES): Cc1cc(C(=O)N/N=C\c2ccc(COc3ccc([N+](=O)[O-])cc3)o2)ccc1[N+](=O)[O-]
InChIKey: FXULTRIQXIHHPA-NHDPSOOVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 424.37, ALogP 3.75, HBA 8, HBD 1, PSA 150.11, QED 0.33
Compound (SMILES): COc1cc(/C=N/NC(=S)NCc2ccco2)cc(OC)c1OC
InChIKey: BBGXSCIKASXCPD-GIJQJNRQSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 349.41, ALogP 2.3, HBA 6, HBD 2, PSA 77.25, QED 0.45
Compound (SMILES): C=CC/N=C1\CC(C)(C)CC(O)=C1C(=O)c1ccccc1
InChIKey: UJIUGQYODFSLQV-XMHGGMMESA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 283.37, ALogP 4.13, HBA 3, HBD 1, PSA 49.66, QED 0.67
Compound (SMILES): C/C(=N/OC(=O)N(C)C)c1ncc(C(F)(F)F)cc1N1CCOCC1
InChIKey: WHJXDKRNZWWSSU-JMIUGGIZSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 360.34, ALogP 2.36, HBA 6, HBD 0, PSA 67.26, QED 0.47
Compound (SMILES): C(=N/n1cnnc1)\c1ccccc1OCCOc1ccccc1
InChIKey: SYXYVMYQTPAUFA-UDWIEESQSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 308.34, ALogP 2.62, HBA 6, HBD 0, PSA 61.53, QED 0.5
Compound (SMILES): CCOc1ccc(-c2c(C(=O)N/N=C/c3ccc(Cl)cc3)nnn2-c2nonc2N)cc1
InChIKey: FXZOPMIVIOWQGG-FOKLQQMPSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for potentiators of Oxytocin Receptor (OXTR). (Class of assay: confirmatory) [Related pubchem assays: 434985 (Confirmation screen (OXTR potentiators in triplicate)), 2481 (Summary (OXTR potentiators)), 2445 (Primary screen (OXTR potentiators in singlicate))]
Measurement: EC50 > 29913 nM (pChEMBL 4.52400016784668)
Descriptors: MW 452.86, ALogP 2.72, HBA 10, HBD 2, PSA 146.34, QED 0.32
Compound (SMILES): C=CCOc1ccc2ccccc2c1/C=N/O
InChIKey: ZWZMXMHJPULWOB-XNTDXEJSSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 227.26, ALogP 3.21, HBA 3, HBD 1, PSA 41.82, QED 0.38
Compound (SMILES): CN(C)c1ccc(C(=O)/N=c2\sccn2C)cc1[N+](=O)[O-]
InChIKey: GRHGCPJLPFIBNI-YPKPFQOOSA-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 306.35, ALogP 1.8, HBA 6, HBD 0, PSA 80.74, QED 0.64
Compound (SMILES): C(=N\N1CCN(c2ccccc2)CC1)\c1cccs1
InChIKey: ITCIBPUXUFQHKN-SSZFMOIBSA-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 271.39, ALogP 2.9, HBA 4, HBD 0, PSA 18.84, QED 0.8
Compound (SMILES): S=C(/N=c1/sccn1Cc1ccccc1)NC1CC1
InChIKey: LPCRNEXYKCTQHU-JQIJEIRASA-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 289.43, ALogP 2.54, HBA 3, HBD 1, PSA 29.32, QED 0.88
Compound (SMILES): C/C(=N\O)c1ccc2c3c([nH]c2c1)CCCC3
InChIKey: CDSRKPKYKHCXSQ-CXUHLZMHSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 228.29, ALogP 3.24, HBA 2, HBD 2, PSA 48.38, QED 0.44
Compound (SMILES): CC/C(=N\NC(=O)COc1ccc(Br)cc1)c1ccc(OC)c(OC)c1
InChIKey: QNVITNUQWRHYSA-LTGZKZEYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 421.29, ALogP 3.78, HBA 5, HBD 1, PSA 69.15, QED 0.52
Compound (SMILES): COc1ccc(/N=C/c2c(O)cc(C)oc2=O)cc1
InChIKey: GBZYSFGDZWJCST-OVCLIPMQSA-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 259.26, ALogP 2.41, HBA 5, HBD 1, PSA 72.03, QED 0.86
Compound (SMILES): COc1ccc(/C=N/NC(=O)CN2CCSCC2)c(OC)c1
InChIKey: BHPDPQFCRGJERA-MHWRWJLKSA-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 323.42, ALogP 1.2, HBA 6, HBD 1, PSA 63.16, QED 0.63
Compound (SMILES): CCO/C(O)=C1\C(C)=Nc2ncnn2C1c1c[nH]c2ccccc12
InChIKey: BNYWQQCMOUBNDB-JQIJEIRASA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 323.36, ALogP 3.26, HBA 6, HBD 2, PSA 88.32, QED 0.72
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(NC(=O)C3CCCCC3)cc2)cc1O
InChIKey: KSQUHBQQIOVWTQ-OEAKJJBVSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 395.46, ALogP 3.68, HBA 5, HBD 3, PSA 100.02, QED 0.51
Compound (SMILES): CCOC(=O)/C(C#N)=C/Nc1cc(OC)ccc1OC
InChIKey: ANCXEDMYFAOHJU-MDZDMXLPSA-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 276.29, ALogP 2.09, HBA 6, HBD 1, PSA 80.58, QED 0.49
Compound (SMILES): C/C(CC(=O)Nc1ccccn1)=N\NC(=O)c1ccccc1
InChIKey: HQDWRFNBMIGLTC-XDHOZWIPSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 296.33, ALogP 2.22, HBA 4, HBD 2, PSA 83.45, QED 0.66
Compound (SMILES): CCCNC(=O)OC[C@H]1O[C@H](CCO/N=C/C[C@@H]2C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)C=C[C@@H]1Oc1ccc(OC)cc1
InChIKey: FLSWTLDSOZMTGJ-DTQOPSCESA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 618.68, ALogP 3.5, HBA 12, HBD 1, PSA 149.44, QED 0.07
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: WSXBXXNKKASMCN-LPYMAVHISA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 401.38, ALogP 3.8, HBA 7, HBD 1, PSA 115.56, QED 0.3
Compound (SMILES): Cc1c(C(=O)N/N=C/c2cccs2)nc2ccccn12
InChIKey: OJJGVXZHZSDSCS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 284.34, ALogP 2.47, HBA 5, HBD 1, PSA 58.76, QED 0.59
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1N/N=C/c1cccs1
InChIKey: RBVSMCDAQXRLAQ-LFIBNONCSA-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 380.45, ALogP 2.89, HBA 7, HBD 1, PSA 104.91, QED 0.47
Compound (SMILES): CC(O/N=C/c1ccccc1OC(F)F)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: OEAKITQJTBIPBX-ZVHZXABRSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 483.49, ALogP 2.69, HBA 7, HBD 1, PSA 106.53, QED 0.43
Compound (SMILES): CC1(C)S/C(=N\c2ccccc2)N(S(=O)(=O)c2ccccc2)C1=O
InChIKey: UIOLWSPKFBPVRI-VLGSPTGOSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 360.46, ALogP 3.42, HBA 5, HBD 0, PSA 66.81, QED 0.84
Compound (SMILES): Cc1cccc2c3n[nH]c(N/N=C\c4ccco4)nc-3nc12
InChIKey: XJGWSMTUSJRZQG-PXNMLYILSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 292.3, ALogP 2.81, HBA 6, HBD 2, PSA 91.99, QED 0.45
Compound (SMILES): CCOc1nn(-c2ccccc2)c(O)c1/C=N/c1ccc(Cl)cc1
InChIKey: YKCOFSVUVCTDEH-UDWIEESQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 341.8, ALogP 4.38, HBA 5, HBD 1, PSA 59.64, QED 0.7
Compound (SMILES): COc1ccc(/C(C)=N/N=C(\C)c2ccc(OC)cc2OC)c(OC)c1
InChIKey: ALPRNNHLTNJSAQ-JFMUQQRKSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 356.42, ALogP 3.95, HBA 6, HBD 0, PSA 61.64, QED 0.56
Compound (SMILES): CCOC(=O)N1CCC(Nc2c(Nc3ccc(F)cc3)c(=O)c2=O)CC1
InChIKey: MGDOTMPLHSGJNQ-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 361.37, ALogP 2.2, HBA 6, HBD 2, PSA 87.74, QED 0.79
Compound (SMILES): Cc1ccc(/C=N/c2ccccc2C#N)s1
InChIKey: DWURSIIDCCTTQW-OQLLNIDSSA-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 226.3, ALogP 3.68, HBA 3, HBD 0, PSA 36.15, QED 0.72
Compound (SMILES): COc1ccc(/C=N/c2oc(C)c(C)c2C#N)c(OC)c1
InChIKey: QBCUKMZGRDUXQT-GIJQJNRQSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 284.31, ALogP 3.54, HBA 5, HBD 0, PSA 67.75, QED 0.81
Compound (SMILES): COc1ccccc1/C=N\Nc1cnnc(O)c1Cl
InChIKey: GCPRUEPCLFXJOD-NSIKDUERSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 278.7, ALogP 2.29, HBA 6, HBD 2, PSA 79.63, QED 0.66
Compound (SMILES): COc1cc(/C=N/NC(=O)COc2cccc(F)c2)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIKey: VGXINSUWYYPGPG-AFUMVMLFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 472.49, ALogP 3.44, HBA 7, HBD 1, PSA 103.29, QED 0.29
Compound (SMILES): COCc1c(C(=O)N/N=C\c2cccs2)nnn1-c1nonc1N
InChIKey: XRYYOSZWFRRKHB-RZNTYIFUSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 348.35, ALogP 0.2, HBA 11, HBD 2, PSA 146.34, QED 0.47
Compound (SMILES): Sc1nnc(C2CCCCC2)n1/N=C/c1ccncc1
InChIKey: OMFCAACFAWWMLF-MHWRWJLKSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 287.39, ALogP 2.89, HBA 6, HBD 1, PSA 55.96, QED 0.7
Compound (SMILES): Cn1c(/C=N/NC(=O)c2ccccc2Br)nc2ccccc21
InChIKey: UQXURCDEPPHUHS-VCHYOVAHSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 357.21, ALogP 3.1, HBA 4, HBD 1, PSA 59.28, QED 0.58
Compound (SMILES): Cc1cc(O)c(C(C)C)cc1/N=C/c1cc([N+](=O)[O-])ccc1O
InChIKey: ROSPJCSOKYZZKR-GIJQJNRQSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 314.34, ALogP 4.19, HBA 5, HBD 2, PSA 95.96, QED 0.5