lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1cc(CN2CCC(c3ncc(Cl)cc3S(C)(=O)=O)CC2)c(C)n1
InChIKey: ANSOGKKOOWIORS-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 396.94, ALogP 3.04, HBA 6, HBD 0, PSA 68.09, QED 0.78
Compound (SMILES): Cc1sc(Oc2ccccc2Cl)nc1C(=O)O
InChIKey: MULYPOXYUIOYEM-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 269.71, ALogP 3.6, HBA 4, HBD 1, PSA 59.42, QED 0.92
Compound (SMILES): CCCn1cc(CN2CCOCC2c2[nH]ncc2C)cn1
InChIKey: QIAZZWSGEKDKQX-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 1.9, HBA 5, HBD 1, PSA 58.97, QED 0.91
Compound (SMILES): CN(C)Cc1cccc(-c2cccnc2C(=O)NCc2cn(C)cn2)c1
InChIKey: KRBOQXYTRWBESN-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 349.44, ALogP 2.47, HBA 5, HBD 1, PSA 63.05, QED 0.74
Compound (SMILES): Cc1ccccc1S(=O)(=O)N[C@@H]1CC[C@@H](N2CCNC(=O)C2)[C@@H]1O
InChIKey: GBIDVGMDQGDMLG-XJKCOSOUSA-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 353.44, ALogP -0.4, HBA 5, HBD 3, PSA 98.74, QED 0.68
Compound (SMILES): COCCN1CCN(Cc2cnc(C3(C)CCCCO3)nc2)CC1
InChIKey: YQTYFFWZKVBOCI-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 334.46, ALogP 1.66, HBA 6, HBD 0, PSA 50.72, QED 0.79
Compound (SMILES): Cc1ccccc1CN1CCCC1c1cccc(Nc2nccs2)n1
InChIKey: PMWOFRNAUCNAMR-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 350.49, ALogP 4.93, HBA 5, HBD 1, PSA 41.05, QED 0.71
Compound (SMILES): CN(C)c1ccc(C(=O)N2CCC(c3cc4cnccc4[nH]3)CC2)cc1
InChIKey: PJQBSJLOWAHCGX-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 348.45, ALogP 3.65, HBA 3, HBD 1, PSA 52.23, QED 0.79
Compound (SMILES): CC(=O)N1CC(c2ccnc(Nc3nccs3)n2)C1
InChIKey: MEMVTVRFIREJMP-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 275.34, ALogP 1.62, HBA 6, HBD 1, PSA 71.01, QED 0.92
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(CN2CC(c3ccncn3)C2)o1
InChIKey: KATQDTCMJMUTEQ-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 = 52267.5 nM (pChEMBL 4.28000020980835)
Descriptors: MW 335.36, ALogP 3.03, HBA 5, HBD 1, PSA 79.46, QED 0.77
Compound (SMILES): COc1cccc([C@@]2(O)CC[C@@H]3CN(C(=O)c4ccn(C)n4)C[C@@H]32)c1
InChIKey: ASIAHKMSWACXBZ-AZOIQLNYSA-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 341.41, ALogP 1.8, HBA 5, HBD 1, PSA 67.59, QED 0.92
Compound (SMILES): CCC(=O)NCCc1cc2nc(-c3ccncc3)ccn2n1
InChIKey: OYEJVBJFAHQTTD-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 295.35, ALogP 1.86, HBA 5, HBD 1, PSA 72.18, QED 0.78
Compound (SMILES): Cc1cc(N2CCC(O)CC2)nc(C2CCCN2C)n1
InChIKey: XBQZRAMFFYUTCH-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 30955.56 nM (pChEMBL 4.510000228881836)
Descriptors: MW 276.38, ALogP 1.51, HBA 5, HBD 1, PSA 52.49, QED 0.89
Compound (SMILES): CCC1CCCCN1C(=O)Cn1nc(-c2ccc(C)o2)cc(N)c1=O
InChIKey: QJAGQLIAVYPXAJ-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 344.42, ALogP 2.19, HBA 6, HBD 1, PSA 94.36, QED 0.92
Compound (SMILES): Cc1nccc(C2CN(Cc3ccc(-c4ccccc4C(=O)O)o3)C2)n1
InChIKey: KZONBDHQVPGWRS-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 349.39, ALogP 3.34, HBA 5, HBD 1, PSA 79.46, QED 0.76
Compound (SMILES): Nc1nccc(C2CN(Cc3ccc(-c4ccccc4C(=O)O)o3)C2)n1
InChIKey: DLFLDYQKIHSQDA-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 25348.51 nM (pChEMBL 4.599999904632568)
Descriptors: MW 350.38, ALogP 2.62, HBA 6, HBD 2, PSA 105.48, QED 0.73
Compound (SMILES): CN(C)C(=O)c1cn[nH]c1C1(C)CCN(c2ncccn2)CC1
InChIKey: FTOYQBRAKWEEKZ-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 314.39, ALogP 1.46, HBA 5, HBD 1, PSA 78.01, QED 0.93
Compound (SMILES): Cc1ccnc(C2CN(Cc3ccc(-c4ccccc4C(=O)O)o3)C2)n1
InChIKey: AHKMKTMGBCIBHW-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 = 48122.1 nM (pChEMBL 4.320000171661377)
Descriptors: MW 349.39, ALogP 3.34, HBA 5, HBD 1, PSA 79.46, QED 0.76
Compound (SMILES): CC(C)NC(=O)[C@@H]1CN(C(=O)C2CC2)C[C@]12Cc1ccccc1C(=O)N2
InChIKey: KXHGCZLDIGVDCH-OXJNMPFZSA-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 355.44, ALogP 1.1, HBA 3, HBD 2, PSA 78.51, QED 0.85
Compound (SMILES): CCC(=O)N1CCCCC1c1nc(O)c2c(n1)CN(S(=O)(=O)CC)CC2
InChIKey: KQFPLMBLPNMRTQ-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 382.49, ALogP 1.35, HBA 6, HBD 1, PSA 103.7, QED 0.84
Compound (SMILES): CC1CCN(c2nc(O)cc(C3CC(=O)N(C4CCCCC4)C3)n2)CC1
InChIKey: VNMPDCRKEDUPIA-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 358.49, ALogP 3.07, HBA 5, HBD 1, PSA 69.56, QED 0.9
Compound (SMILES): CC(=O)N1CCCC1c1ccc(Br)cn1
InChIKey: TUYFQBZSYSTZEE-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 269.14, ALogP 2.53, HBA 2, HBD 0, PSA 33.2, QED 0.78
Compound (SMILES): Cc1ccc2nc(C(=O)N(C)[C@@H]3CC[C@@H](N4CCCC4)[C@@H]3O)cn2c1
InChIKey: PFLFMZZPDMLVEK-JFIYKMOQSA-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 342.44, ALogP 1.7, HBA 5, HBD 1, PSA 61.08, QED 0.92
Compound (SMILES): CNc1[nH]nc(N)c1NC(=O)c1ccccc1
InChIKey: GCKQBJCRCUHBPQ-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 14292.46 nM (pChEMBL 4.840000152587891)
Descriptors: MW 231.26, ALogP 1.29, HBA 4, HBD 4, PSA 95.83, QED 0.64
Compound (SMILES): CCOc1cc(C(=O)n2cc(C)cn2)cc(OCC)c1OCC
InChIKey: XOYTZZKQXPOGRB-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 = 11213.15 nM (pChEMBL 4.949999809265137)
Descriptors: MW 318.37, ALogP 3.08, HBA 6, HBD 0, PSA 62.58, QED 0.78
Compound (SMILES): Cc1cccc(-n2nnnc2C(C)(C)Nc2ccccc2C)c1
InChIKey: REVHSOLBINARQO-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 = 11734.3 nM (pChEMBL 4.929999828338623)
Descriptors: MW 307.4, ALogP 3.63, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): Cc1ccc(CN2C(=O)CCC2C(=O)Nc2cnn(C)c2)o1
InChIKey: OPKIUCIOJFAJCA-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 90105.27 nM (pChEMBL 4.039999961853027)
Descriptors: MW 302.33, ALogP 1.45, HBA 5, HBD 1, PSA 80.37, QED 0.93
Compound (SMILES): O=C(O)CSc1nccc(-c2ccc3c(c2)OCO3)n1
InChIKey: YIMXKGNILPFLGQ-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 = 18614.88 nM (pChEMBL 4.730000019073486)
Descriptors: MW 290.3, ALogP 2.05, HBA 6, HBD 1, PSA 81.54, QED 0.68
Compound (SMILES): O=C1CC(c2ccc(C(=O)O)cc2)c2c(sc3c2CCCC3)N1
InChIKey: YTZPSRRECXHMIO-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 327.41, ALogP 3.8, HBA 3, HBD 2, PSA 66.4, QED 0.88
Compound (SMILES): O=C(c1cc(-c2ccco2)cs1)N1CCCC1
InChIKey: KAXGMDJRUJEWPU-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 52978.91 nM (pChEMBL 4.28000020980835)
Descriptors: MW 247.32, ALogP 3.24, HBA 3, HBD 0, PSA 33.45, QED 0.82
Compound (SMILES): CCN(CC)C(=O)c1nnc2ccc(N3CCOCC3)cc2n1
InChIKey: BWDGLHVMVNZBDH-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 = 15850.07 nM (pChEMBL 4.800000190734863)
Descriptors: MW 315.38, ALogP 1.34, HBA 6, HBD 0, PSA 71.45, QED 0.85
Compound (SMILES): O=C(NCc1ccccc1)c1nnc2ccc(N3CCOCC3)cc2n1
InChIKey: DTQJKHQPLMLNBU-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 = 24543.7 nM (pChEMBL 4.610000133514404)
Descriptors: MW 349.39, ALogP 1.79, HBA 6, HBD 1, PSA 80.24, QED 0.77
Compound (SMILES): Cc1cc(C(=O)N2CCCC(c3cc(=O)nc4n3CCC4)C2)on1
InChIKey: XIUFWHIOIIUCDR-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 328.37, ALogP 1.51, HBA 6, HBD 0, PSA 81.23, QED 0.83
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(CN2CC(c3ccncn3)C2)o1
InChIKey: KATQDTCMJMUTEQ-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 = 57761.15 nM (pChEMBL 4.239999771118164)
Descriptors: MW 335.36, ALogP 3.03, HBA 5, HBD 1, PSA 79.46, QED 0.77
Compound (SMILES): Cc1cc(N2CCC(O)CC2)nc(C2CCCN2C)n1
InChIKey: XBQZRAMFFYUTCH-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 38055.43 nM (pChEMBL 4.420000076293945)
Descriptors: MW 276.38, ALogP 1.51, HBA 5, HBD 1, PSA 52.49, QED 0.89
Compound (SMILES): Nc1nccc(C2CN(Cc3ccc(-c4ccccc4C(=O)O)o3)C2)n1
InChIKey: DLFLDYQKIHSQDA-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 = 32196.7 nM (pChEMBL 4.489999771118164)
Descriptors: MW 350.38, ALogP 2.62, HBA 6, HBD 2, PSA 105.48, QED 0.73
Compound (SMILES): Cc1ccnc(C2CN(Cc3ccc(-c4ccccc4C(=O)O)o3)C2)n1
InChIKey: AHKMKTMGBCIBHW-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 = 40712.73 nM (pChEMBL 4.389999866485596)
Descriptors: MW 349.39, ALogP 3.34, HBA 5, HBD 1, PSA 79.46, QED 0.76
Compound (SMILES): Nc1ncc2c(n1)CN(C1CCCC1)C2=O
InChIKey: RUUUZPDEYNEEEZ-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 = 3162.38 nM (pChEMBL 5.5)
Descriptors: MW 218.26, ALogP 0.96, HBA 4, HBD 1, PSA 72.11, QED 0.76
Compound (SMILES): O=C(c1ccc2c(c1)CCCC2)N1CCn2ncnc2C1
InChIKey: CUTGYXQEPMRBKJ-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 282.35, ALogP 1.81, HBA 4, HBD 0, PSA 51.02, QED 0.8
Compound (SMILES): Cc1cc(N2CCC(O)CC2)nc(C2CCCN2C)n1
InChIKey: XBQZRAMFFYUTCH-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 276.38, ALogP 1.51, HBA 5, HBD 1, PSA 52.49, QED 0.89
Compound (SMILES): Nc1nccc(C2CN(Cc3ccc(-c4ccccc4C(=O)O)o3)C2)n1
InChIKey: DLFLDYQKIHSQDA-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 25375.45 nM (pChEMBL 4.599999904632568)
Descriptors: MW 350.38, ALogP 2.62, HBA 6, HBD 2, PSA 105.48, QED 0.73
Compound (SMILES): Nc1nccc(C2CN(Cc3ccc(-c4ccccc4C(=O)O)o3)C2)n1
InChIKey: DLFLDYQKIHSQDA-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 = 50527.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 350.38, ALogP 2.62, HBA 6, HBD 2, PSA 105.48, QED 0.73
Compound (SMILES): Cc1cccc2c1OCC/C2=N\NC(=O)COc1ccccc1
InChIKey: ASDMANOYDPMRGA-KNTRCKAVSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 310.35, ALogP 2.68, HBA 4, HBD 1, PSA 59.92, QED 0.88
Compound (SMILES): COc1ccc(OC)c(/C=N/NC(=O)c2csc3ccccc23)c1
InChIKey: WAIWUWXDMJXWKI-VXLYETTFSA-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 340.4, ALogP 3.68, HBA 5, HBD 1, PSA 59.92, QED 0.57
Compound (SMILES): CC(=O)Oc1ccc(/C=c2\sc3ncnn3c2=O)cc1
InChIKey: UYQQUCAHDOTULG-WDZFZDKYSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 287.3, ALogP 0.62, HBA 7, HBD 0, PSA 73.56, QED 0.51
Compound (SMILES): CC(/C=C/c1ccccc1)=N\NC(=O)Cn1nc(C)cc1C
InChIKey: PBRVQPWFHNISIX-BXCLKCLZSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 296.37, ALogP 2.71, HBA 4, HBD 1, PSA 59.28, QED 0.68
Compound (SMILES): CCOC(=O)COc1c(/C=N\O)cc(Cl)cc1OC
InChIKey: OJYOXWFALNHYGF-NSIKDUERSA-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 287.7, ALogP 2.1, HBA 6, HBD 1, PSA 77.35, QED 0.38
Compound (SMILES): CC(C)(C)/N=C1\SCC(C)(/C=N/O)S1
InChIKey: VZXPRSDUKJLRAH-JRNXONEVSA-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 232.37, ALogP 2.84, HBA 5, HBD 1, PSA 44.95, QED 0.43
Compound (SMILES): O=C(N/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1cccs1
InChIKey: SYLNMJWYKMOKSK-LICLKQGHSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 341.35, ALogP 3.68, HBA 6, HBD 1, PSA 97.74, QED 0.43
Compound (SMILES): O=C1NCC(c2ccccc2)C1C(=O)N/N=C/c1ccc(Cl)s1
InChIKey: PLHMXBHYYNWJTI-UFWORHAWSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 347.83, ALogP 2.38, HBA 4, HBD 2, PSA 70.56, QED 0.51
Compound (SMILES): CN1CCN(CC(=O)N/N=C\c2c[nH]c3ccccc23)CC1
InChIKey: UDIKBQBJXBZMFC-WQRHYEAKSA-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 299.38, ALogP 0.87, HBA 4, HBD 2, PSA 63.73, QED 0.65
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(/C=N/NC3=NC(=O)C(CC(=O)O)S3)cc2)cc1
InChIKey: QNKYBOBXGBOWNM-SRZZPIQSSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 490.52, ALogP 1.81, HBA 9, HBD 3, PSA 163.59, QED 0.28
Compound (SMILES): O=C(N/N=C/c1cccnc1)c1ccc(O)cc1
InChIKey: ONZXDTREJDWPHF-OQLLNIDSSA-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 241.25, ALogP 1.55, HBA 4, HBD 2, PSA 74.58, QED 0.63
Compound (SMILES): O=C(O)COc1ccc(/C=N/NC(=O)c2ccccc2Br)cc1
InChIKey: IDMAJPJOLBLADK-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 377.19, ALogP 2.68, HBA 4, HBD 2, PSA 87.99, QED 0.6
Compound (SMILES): NC(=O)N/N=C/c1ccc(OCc2cccc(Cl)c2)cc1
InChIKey: QEKGRPBESPKSOF-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 303.75, ALogP 2.92, HBA 3, HBD 2, PSA 76.71, QED 0.66
Compound (SMILES): CCCCC#Cc1cncc(C(=O)N/N=C/c2ccccc2)c1
InChIKey: VMKYSWIFBXIYGX-KGENOOAVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 305.38, ALogP 3.39, HBA 3, HBD 1, PSA 54.35, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C/c2ccc3c(c2)OCO3)c([N+](=O)[O-])c1
InChIKey: DOTLGZABYYOANA-FRKPEAEDSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 364.34, ALogP 1.42, HBA 8, HBD 2, PSA 146.15, QED 0.46
Compound (SMILES): CNC1=C(C(=O)CCCN2C(=O)c3ccccc3C2=O)C(=O)CC(C)(C)C1
InChIKey: IHIRHMYWAIRSSY-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 368.43, ALogP 2.49, HBA 5, HBD 1, PSA 83.55, QED 0.62
Compound (SMILES): COCc1cc(/C=N\NC(=O)COc2ccc(Cl)cc2)ccc1OC
InChIKey: IZJHOIJEGMLYAD-JMIUGGIZSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 362.81, ALogP 3.02, HBA 5, HBD 1, PSA 69.15, QED 0.58
Compound (SMILES): Cc1ccc(/C=N/NC(=O)Cn2cnc3ccccc32)cc1
InChIKey: BJJDHZIXHBGTLV-VXLYETTFSA-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 292.34, ALogP 2.5, HBA 4, HBD 1, PSA 59.28, QED 0.59
Compound (SMILES): O=C(N/N=C/c1cccc2ccccc12)c1cccs1
InChIKey: YJFIQKQWEALGTC-GZTJUZNOSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 280.35, ALogP 3.67, HBA 3, HBD 1, PSA 41.46, QED 0.58
Compound (SMILES): C=CCOc1c(Br)cc(/C=N/NC(=O)Cc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1OC
InChIKey: BEPARTHKWJITIG-OPEKNORGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 516.27, ALogP 4.64, HBA 6, HBD 1, PSA 103.06, QED 0.23
Compound (SMILES): COc1cccc(/C=N/n2c(-c3ccco3)nc3ccccc3c2=O)c1
InChIKey: CPZLWYHTRFCASD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 345.36, ALogP 3.55, HBA 6, HBD 0, PSA 69.62, QED 0.53
Compound (SMILES): CNC(=S)N/N=C(\C)c1ccc(C)c(C)c1
InChIKey: DIEHCOWDEVGPAM-GXDHUFHOSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 235.36, ALogP 2.12, HBA 2, HBD 2, PSA 36.42, QED 0.47
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1/N=C/c1cn(Cc2ccc(F)cc2)c2ccccc12
InChIKey: HWSWHKDGQZHUPT-KKMKTNMSSA-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 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 413.45, ALogP 3.97, HBA 4, HBD 0, PSA 54.67, QED 0.37
Compound (SMILES): CCO/C(C)=N/n1c2nc3ccccc3nc2c2c(=O)n(CC(C)C)c(C)nc21
InChIKey: VANBXBBWVZDVSC-AFUMVMLFSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 392.46, ALogP 3.48, HBA 8, HBD 0, PSA 87.19, QED 0.39
Compound (SMILES): C/C(N)=C(/C#N)C(=O)COC(=O)CSc1ccc2ccccc2c1
InChIKey: OPRQUXIMMCOZFP-FOWTUZBSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.4, ALogP 2.8, HBA 6, HBD 1, PSA 93.18, QED 0.38
Compound (SMILES): O=[N+]([O-])c1cccc(/C=N\N2CCN(c3ccc(Cl)cc3)CC2)c1
InChIKey: GCDNRXNIYPHICA-UYRXBGFRSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 344.8, ALogP 3.4, HBA 5, HBD 0, PSA 61.98, QED 0.48
Compound (SMILES): C/C(=N\O)C1(C)N(O)C(C)(C)C(c2ccc(Br)cc2)=[N+]1[O-]
InChIKey: ZRJYUWUPXPVMMA-CXUHLZMHSA-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 = 6261.4 nM (pChEMBL 5.199999809265137)
Descriptors: MW 356.22, ALogP 2.8, HBA 5, HBD 2, PSA 82.13, QED 0.28
Compound (SMILES): Cn1c(=O)c2c(ncn2CC(=O)N/N=C/C(Cl)=C/c2ccccc2)n(C)c1=O
InChIKey: UYQNKRFDYQWNCV-VMPQGERRSA-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 400.83, ALogP 0.82, HBA 8, HBD 1, PSA 103.28, QED 0.51
Compound (SMILES): Cc1nnc(N/N=C/c2ccc([N+](=O)[O-])cc2)n1N
InChIKey: GFDFGMSQHRBFNC-WUXMJOGZSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 261.25, ALogP 0.65, HBA 8, HBD 2, PSA 124.26, QED 0.36
Compound (SMILES): CCOc1ccc(NC(=O)CCC(=O)N/N=C/c2ccc3c(c2)OCO3)cc1
InChIKey: XGKPRCFXLYKDEQ-CIAFOILYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 383.4, ALogP 2.68, HBA 6, HBD 2, PSA 98.25, QED 0.54
Compound (SMILES): C/C(=N\NC(=O)C1CC1c1ccccc1)c1cccs1
InChIKey: GSMWWBMUSIFMDC-GZTJUZNOSA-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 284.38, ALogP 3.39, HBA 3, HBD 1, PSA 41.46, QED 0.68
Compound (SMILES): CC(=O)Nc1ccccc1NC(=O)C/C(C)=N/NC(=O)C1CCCCC1
InChIKey: ODVYGFJKCIYKJR-LPYMAVHISA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 358.44, ALogP 3.05, HBA 4, HBD 3, PSA 99.66, QED 0.54
Compound (SMILES): C/C(=N\OCc1ccccc1C#N)c1cc2ccccc2o1
InChIKey: ZSOWGVTYURXFSS-DEDYPNTBSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 290.32, ALogP 4.25, HBA 4, HBD 0, PSA 58.52, QED 0.53
Compound (SMILES): C/C(=N\NC(=O)C1CC1)c1ccc(OC(F)F)cc1
InChIKey: KSSJAVDETXARHZ-LZYBPNLTSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 268.26, ALogP 2.54, HBA 3, HBD 1, PSA 50.69, QED 0.66
Compound (SMILES): Nc1c(C(=O)NC2CCCC2)c2nc3ccccc3nc2n1/N=C/c1cccnc1
InChIKey: UPAZZUOHTPZBCK-DHRITJCHSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 399.46, ALogP 3.12, HBA 7, HBD 2, PSA 111.08, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(/C=N/NC(=O)Cc2c[nH]c3ccccc23)cc1
InChIKey: UPNAKFCRNVRIIP-YDZHTSKRSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 333.44, ALogP 4.16, HBA 2, HBD 2, PSA 57.25, QED 0.55
Compound (SMILES): CCOCCCn1c(SCC(=O)/C(C#N)=C(\C)N)nc2ccccc2c1=O
InChIKey: KXUNQKDTMALAKO-FYWRMAATSA-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 386.48, ALogP 2.24, HBA 8, HBD 1, PSA 111, QED 0.23
Compound (SMILES): Cc1nc(/C=[N+](\[O-])C(C)(C)/C=N/O)n(O)c1C
InChIKey: LGYMHBUHJJPWJY-WIMWZFCHSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 240.26, ALogP 0.91, HBA 6, HBD 2, PSA 96.71, QED 0.2
Compound (SMILES): CCOC(=O)c1ccc(/N=C/C2=C(O)OC3(CCCCC3)OC2=O)cc1
InChIKey: UBQRZBBTJRLWCE-UDWIEESQSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 359.38, ALogP 3.57, HBA 7, HBD 1, PSA 94.42, QED 0.65
Compound (SMILES): C/C(=N\NC(=O)c1ccc(Cl)cc1)c1cccnc1
InChIKey: BMVYHADWCOPCCZ-LICLKQGHSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 273.72, ALogP 2.89, HBA 3, HBD 1, PSA 54.35, QED 0.69
Compound (SMILES): C/C(=N/NC(=O)CNC(=O)C1COc2ccccc2O1)c1cccc(O)c1
InChIKey: QSUJOIXITWHIGB-MTJSOVHGSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 369.38, ALogP 1.19, HBA 6, HBD 3, PSA 109.25, QED 0.54
Compound (SMILES): C/C(=N\S(=O)(=O)c1ccc(C)cc1)N1CCN(S(=O)(=O)c2ccccc2)C1C(C)C
InChIKey: NTVNUHYITHCYCQ-RELWKKBWSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 449.6, ALogP 3.09, HBA 4, HBD 0, PSA 87.12, QED 0.52
Compound (SMILES): O/N=C(/CCc1ccccc1)C1(O)CCCCC1
InChIKey: TVHJIXPWADGYMQ-PEZBUJJGSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 247.34, ALogP 3.14, HBA 3, HBD 2, PSA 52.82, QED 0.49
Compound (SMILES): C/C(=N\Nc1nc(C(C)(C)C)cs1)c1ccccc1
InChIKey: ODOWVDWRSHDFOA-GZTJUZNOSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 273.4, ALogP 4.28, HBA 4, HBD 1, PSA 37.28, QED 0.67
Compound (SMILES): O=[N+]([O-])c1ccc(N/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)cc1
InChIKey: MJTZPQBISXJJMC-HZHRSRAPSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 383.41, ALogP 4.89, HBA 6, HBD 1, PSA 85.35, QED 0.29
Compound (SMILES): O=C1CCCC/C1=N\Nc1ccc(OCc2ccccc2)cc1
InChIKey: GCCGWFDURFMKJE-DYTRJAOYSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 308.38, ALogP 4.18, HBA 4, HBD 1, PSA 50.69, QED 0.84
Compound (SMILES): COc1cc(/C=N/n2cnnc2)ccc1OC(=O)N(C)C
InChIKey: UTGFXEATIZSYBQ-FRKPEAEDSA-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 289.3, ALogP 1.23, HBA 7, HBD 0, PSA 81.84, QED 0.79
Compound (SMILES): ClCC1CS/C(=N\C23CC4CC(CC(C4)C2)C3)O1
InChIKey: WVLPOLIDXIHVBY-SSZFMOIBSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 285.84, ALogP 3.68, HBA 3, HBD 0, PSA 21.59, QED 0.72
Compound (SMILES): CCO/C(O)=C(/C=N/c1ccccc1)[N+](=O)[O-]
InChIKey: PKBPJRVNRABPBT-WROCRQLKSA-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 236.23, ALogP 2.43, HBA 5, HBD 1, PSA 84.96, QED 0.37
Compound (SMILES): CC(=O)Nc1ccc(/C(C)=N/NS(=O)(=O)c2ccccc2)cc1
InChIKey: PRXZGLNQUFDJFZ-LDADJPATSA-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 331.4, ALogP 2.35, HBA 4, HBD 2, PSA 87.63, QED 0.65
Compound (SMILES): COc1ccc(/C=N/n2c(=O)c(C(C)(C)C)nn3cnnc23)cc1
InChIKey: RBGOGBQROMUFOU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 326.36, ALogP 1.47, HBA 8, HBD 0, PSA 86.67, QED 0.68
Compound (SMILES): CCOC(=O)C(=N/O)/C(C)=N/NC(=O)C(=O)Nc1cc(Cl)ccc1Cl
InChIKey: DDAHMRCKZVWVGP-NALKXVEFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 389.2, ALogP 1.82, HBA 7, HBD 3, PSA 129.45, QED 0.23
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2c(C)nc3ccc(Cl)cn23)c1OC
InChIKey: PQKOVORJJIMTTL-AWQFTUOYSA-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 372.81, ALogP 3.08, HBA 6, HBD 1, PSA 77.22, QED 0.55
Compound (SMILES): CCc1cc(/C=N/C2CCCCC2)c(O)s1
InChIKey: YXMAXVKXWVMHSZ-NTEUORMPSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 237.37, ALogP 3.77, HBA 3, HBD 1, PSA 32.59, QED 0.8
Compound (SMILES): CCn1cc(/C=N\NC(=O)Cc2ccc(Cl)cc2)cn1
InChIKey: DSLMXVUSWWZKJA-PXNMLYILSA-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 290.75, ALogP 2.25, HBA 4, HBD 1, PSA 59.28, QED 0.68
Compound (SMILES): COc1ccccc1/C=C\C(=O)NCC(=O)N/N=C(\C)Cc1ccccc1
InChIKey: COWKXEFLKKKGKZ-KAHMWRCASA-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 365.43, ALogP 2.56, HBA 4, HBD 2, PSA 79.79, QED 0.43
Compound (SMILES): Cc1ccc(/C=N/Nc2nc(Cl)c(Cl)cc2Cl)s1
InChIKey: KVNXFKMMVOABSE-PJQLUOCWSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 320.63, ALogP 4.86, HBA 4, HBD 1, PSA 37.28, QED 0.5
Compound (SMILES): FC(F)Oc1ccc(/C=N/c2c(-c3ccc(OC(F)F)cc3)nc3n2CCS3)cc1
InChIKey: LHTCYTITHFDZQG-OPEKNORGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 437.42, ALogP 5.61, HBA 6, HBD 0, PSA 48.64, QED 0.36
Compound (SMILES): COCCC/N=C/C1=C(O)CC(C)(C)CC1=O
InChIKey: CPULBFRGFFHQOR-NTEUORMPSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 239.31, ALogP 2.29, HBA 4, HBD 1, PSA 58.89, QED 0.59