lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)N1CCC(Cc2cc(-c3cccc(C(=O)O)c3)ncn2)C1
InChIKey: DDJJHCLJWKNMPN-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.41, ALogP 3.11, HBA 4, HBD 1, PSA 66.32, QED 0.91
Compound (SMILES): CC(C)N1CCC(Cc2cnc(-c3cccc(C(=O)O)c3)cn2)C1
InChIKey: KKRYAOGVHAPMNM-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.41, ALogP 3.11, HBA 4, HBD 1, PSA 66.32, QED 0.91
Compound (SMILES): CN(C(=O)C1CCCCC1)[C@@H]1CCC[C@@H](N2CCOCC2)[C@@H]1O
InChIKey: UHMBYIBIVBOOPD-BRWVUGGUSA-N
Target: Chromo domain-containing protein 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P32657
Assay: ScCHD-1 Enzyme Inhibition Assay
Measurement: IC50 > 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 324.47, ALogP 1.64, HBA 4, HBD 1, PSA 53.01, QED 0.86
Compound (SMILES): CCCN(C(=O)COC)c1nc2c(s1)CCc1c-2cnn1C
InChIKey: YBKSATXSWSWION-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 320.42, ALogP 2.03, HBA 6, HBD 0, PSA 60.25, QED 0.85
Compound (SMILES): NC[C@H]1CC[C@H](C(NC(=O)c2cccc(F)c2)c2ccccn2)CC1
InChIKey: GXMXIGPYLUTSHV-VNHLFDKOSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 51035.6 nM (pChEMBL 4.289999961853027)
Descriptors: MW 341.43, ALogP 3.46, HBA 3, HBD 2, PSA 68.01, QED 0.88
Compound (SMILES): COCC(=O)N1CCC(c2cc(C(F)(F)F)n3ccnc3n2)CC1
InChIKey: ROWVNRHORFCMPE-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 = 28368.64 nM (pChEMBL 4.550000190734863)
Descriptors: MW 342.32, ALogP 2.1, HBA 5, HBD 0, PSA 59.73, QED 0.86
Compound (SMILES): CC(NC(=O)NCCNc1ccccn1)c1cccs1
InChIKey: MLFKQZPECDZQSK-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 290.39, ALogP 2.62, HBA 4, HBD 3, PSA 66.05, QED 0.72
Compound (SMILES): CC(C)C(NC(=O)Nc1ccccn1)c1cccs1
InChIKey: CAJPHCLSJJMEPA-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 275.38, ALogP 3.66, HBA 3, HBD 2, PSA 54.02, QED 0.89
Compound (SMILES): CC(C)C(NC(=O)NCCNc1ncccn1)c1cccs1
InChIKey: HTNNCRHPAUXDPU-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.43, ALogP 2.65, HBA 5, HBD 3, PSA 78.94, QED 0.69
Compound (SMILES): CC(C)C(NC(=O)NCCNc1cnccn1)c1cccs1
InChIKey: OSCIIETWRQPYSI-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.43, ALogP 2.65, HBA 5, HBD 3, PSA 78.94, QED 0.69
Compound (SMILES): Cc1nc(C)n(CC2CCCN(Cc3ncc(C(C)(C)C)o3)C2)n1
InChIKey: MBPBWWVAGHYZAT-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.46, ALogP 3.09, HBA 6, HBD 0, PSA 59.98, QED 0.86
Compound (SMILES): CCC1CCCCN1Cc1ncc(C(C)(C)C)o1
InChIKey: KEPDSEDGNFHGNE-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 250.39, ALogP 3.74, HBA 3, HBD 0, PSA 29.27, QED 0.82
Compound (SMILES): CCc1nnc(CN2CCCCC2Cn2nc(C)nc2C)o1
InChIKey: JMGQPVGNXZYGEJ-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.4, ALogP 1.9, HBA 7, HBD 0, PSA 72.87, QED 0.84
Compound (SMILES): CCn1cnnc1C1CCN(C(=O)c2cc(C)n(CC)c2C)CC1
InChIKey: KQHSWUAPFTUNCJ-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 329.45, ALogP 2.76, HBA 5, HBD 0, PSA 55.95, QED 0.87
Compound (SMILES): Cc1nc(C)n(CC2CCCCN2Cc2nc3ccccc3o2)n1
InChIKey: BMZVWGUYYYKXLL-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.42, ALogP 3.09, HBA 6, HBD 0, PSA 59.98, QED 0.74
Compound (SMILES): Cc1nc(C)n(CC2CCCN2Cc2ncc(C(C)(C)C)o2)n1
InChIKey: PYGVAKJFVQGXJO-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.44, ALogP 2.85, HBA 6, HBD 0, PSA 59.98, QED 0.87
Compound (SMILES): Cc1nc(C)n(CC2CCCCN2Cc2cnc(C)s2)n1
InChIKey: GISVAKSRBZNFNX-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.45, ALogP 2.71, HBA 6, HBD 0, PSA 46.84, QED 0.87
Compound (SMILES): Cc1cnn(CC2CCCCN2Cc2ncc(C(C)(C)C)o2)c1
InChIKey: ONFGSERZOPDNQR-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.45, ALogP 3.53, HBA 5, HBD 0, PSA 47.09, QED 0.87
Compound (SMILES): Cc1nc(C)n(CC2CCCN2Cc2ncc(-c3ccccc3)o2)n1
InChIKey: YGXGTNKQRPCURT-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.43, ALogP 3.21, HBA 6, HBD 0, PSA 59.98, QED 0.72
Compound (SMILES): Cc1cc(C)n(CC2CCCN2Cc2ncc(C(C)(C)C)o2)n1
InChIKey: NRBNQILDUVDRLQ-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.45, ALogP 3.45, HBA 5, HBD 0, PSA 47.09, QED 0.87
Compound (SMILES): Cc1ccc(NC2CCN(C(=O)c3cnn(C(C)(C)C)c3)CC2)nn1
InChIKey: YREAEXQRFFCQIV-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 342.45, ALogP 2.45, HBA 6, HBD 1, PSA 75.94, QED 0.93
Compound (SMILES): CNC(=O)COc1ccc(CNc2cncc(-n3cccn3)n2)cc1
InChIKey: QAKGWASEZLMTML-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 = 11820.93 nM (pChEMBL 4.929999828338623)
Descriptors: MW 338.37, ALogP 1.4, HBA 7, HBD 2, PSA 93.96, QED 0.68
Compound (SMILES): COCc1ccc(CNc2cncc(-n3cccn3)n2)cc1
InChIKey: YJKUAVDGQQEQHI-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 > 57543.99 nM (pChEMBL 4.239999771118164)
Descriptors: MW 295.35, ALogP 2.42, HBA 6, HBD 1, PSA 64.86, QED 0.76
Compound (SMILES): NS(=O)(=O)Cc1ccc(CNc2cncc(-n3cccn3)n2)cc1
InChIKey: VQZYQGAIISXGAQ-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 = 19352.42 nM (pChEMBL 4.710000038146973)
Descriptors: MW 344.4, ALogP 1.06, HBA 7, HBD 2, PSA 115.79, QED 0.69
Compound (SMILES): COc1cc(CNC2CCc3nc(C)nn3C2)cc2c1OCO2
InChIKey: UYROETMURWSTPI-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 316.36, ALogP 1.43, HBA 7, HBD 1, PSA 70.43, QED 0.92
Compound (SMILES): Cc1cnn(CC(C)NCC(=O)NCCOc2ccccc2)c1
InChIKey: FLTNHFAUXTUBMA-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 316.4, ALogP 1.36, HBA 5, HBD 2, PSA 68.18, QED 0.69
Compound (SMILES): O=C(NCc1ccccc1Cn1cncn1)C1CCC1
InChIKey: AMHVNDBPUOBDFT-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 270.34, ALogP 1.74, HBA 4, HBD 1, PSA 59.81, QED 0.9
Compound (SMILES): O=C(NCc1ccccc1Cn1cncn1)C1CC1
InChIKey: BUTGPRTZVDWTSO-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 256.31, ALogP 1.35, HBA 4, HBD 1, PSA 59.81, QED 0.88
Compound (SMILES): O=C(NCc1ccccc1Cn1cncn1)C1CCCC1
InChIKey: RLKFWSZLACZEEL-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.36, ALogP 2.13, HBA 4, HBD 1, PSA 59.81, QED 0.91
Compound (SMILES): O=C(NCc1ccccc1Cn1cncn1)C1CCCCC1
InChIKey: DHYZXCWDIWFFRA-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.39, ALogP 2.52, HBA 4, HBD 1, PSA 59.81, QED 0.92
Compound (SMILES): O=C(CCS(=O)(=O)C1CCCC1)NCc1ccccc1Cn1cncn1
InChIKey: FJJTYENNGODFGS-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.48, ALogP 1.69, HBA 6, HBD 1, PSA 93.95, QED 0.76
Compound (SMILES): O=C(CCNC(=O)C1CCCC1)NCc1ccccc1Cn1ccnc1
InChIKey: AZAWNCPHHXSMGZ-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.45, ALogP 2.24, HBA 4, HBD 2, PSA 76.02, QED 0.76
Compound (SMILES): O=C(CCC1CCCO1)NCc1ccccc1Cn1cncn1
InChIKey: AXXVPFAHHYNASC-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.39, ALogP 1.9, HBA 5, HBD 1, PSA 69.04, QED 0.85
Compound (SMILES): CC(Cn1cccn1)NCCCc1nc(-c2cccs2)no1
InChIKey: MNFLVSQSXWHVJM-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.42, ALogP 2.61, HBA 7, HBD 1, PSA 68.77, QED 0.65
Compound (SMILES): CC(Cn1cccn1)NCc1nc(-c2ccccn2)no1
InChIKey: YQRARLROPDRQLV-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.32, ALogP 1.51, HBA 7, HBD 1, PSA 81.66, QED 0.74
Compound (SMILES): Cc1cnn(CC(C)NCc2nc(-c3cccs3)no2)c1
InChIKey: DHYFIDIJFTWWRG-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.39, ALogP 2.48, HBA 7, HBD 1, PSA 68.77, QED 0.76
Compound (SMILES): CC(Cn1cccn1)NCc1nc(-c2ccco2)no1
InChIKey: LUBLFSTXGLHMDF-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.3, ALogP 1.7, HBA 7, HBD 1, PSA 81.91, QED 0.74
Compound (SMILES): c1csc(-c2noc(CNCCn3cccn3)n2)c1
InChIKey: LSDJYDBVTFEKEI-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 275.34, ALogP 1.78, HBA 7, HBD 1, PSA 68.77, QED 0.69
Compound (SMILES): CC(Cn1cccn1)NCc1nc(-c2ccsc2)no1
InChIKey: VDPLQOPOEFNDOU-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.36, ALogP 2.17, HBA 7, HBD 1, PSA 68.77, QED 0.75
Compound (SMILES): CC(Cn1cccn1)NCc1nc(-c2ccccc2Cl)no1
InChIKey: SSGZVORVYQECSK-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.78, ALogP 2.76, HBA 6, HBD 1, PSA 68.77, QED 0.76
Compound (SMILES): CCOCC1CCCN(C(=O)NCc2ccc(-c3ccn[nH]3)cc2)C1
InChIKey: JGPKYAAXCKOJMB-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 342.44, ALogP 3.03, HBA 3, HBD 2, PSA 70.25, QED 0.85
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CCCN(CC4CC4)C3=O)C2)c(C)n1C
InChIKey: HBHNONRBXXYADG-UHFFFAOYSA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 = 85729.32 nM (pChEMBL 4.070000171661377)
Descriptors: MW 343.47, ALogP 2.51, HBA 3, HBD 0, PSA 45.55, QED 0.85
Compound (SMILES): CN(CCO)C(=O)c1coc(CN2CCN(c3ccccc3F)CC2)n1
InChIKey: BDAKKNZODGRWQQ-UHFFFAOYSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: in vitro enzyme assay to detect the production of urea directly proportional to the activity of Arginase II
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.4, ALogP 1.2, HBA 6, HBD 1, PSA 73.05, QED 0.83
Compound (SMILES): COCC1CCCN(C(=O)c2cc(Cn3ccc4ccccc43)[nH]n2)C1
InChIKey: GXSBEJIOLWAJIH-UHFFFAOYSA-N
Target: Chromo domain-containing protein 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P32657
Assay: ScCHD-1 Enzyme Inhibition Assay
Measurement: IC50 = 18830.8 nM (pChEMBL 4.71999979019165)
Descriptors: MW 352.44, ALogP 2.91, HBA 4, HBD 1, PSA 63.15, QED 0.77
Compound (SMILES): O=C(c1ccc(C2CCCO2)s1)N1Cc2ccccc2C1
InChIKey: YJLBXVWFCBRGEV-UHFFFAOYSA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 = 11443.38 nM (pChEMBL 4.940000057220459)
Descriptors: MW 299.4, ALogP 3.76, HBA 3, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): Cc1c(CN2CCOCC2)c(O)n(CCO)c(=O)c1C#N
InChIKey: WUUHKCNYGBLTOQ-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 35624.44 nM (pChEMBL 4.449999809265137)
Descriptors: MW 293.32, ALogP -0.44, HBA 7, HBD 2, PSA 98.72, QED 0.78
Compound (SMILES): N#CCCSc1sc2c(O)cc(O)nc2c1C#N
InChIKey: FYBRQWMMUDIJKS-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 27488.91 nM (pChEMBL 4.559999942779541)
Descriptors: MW 277.33, ALogP 2.58, HBA 7, HBD 2, PSA 100.93, QED 0.66
Compound (SMILES): CC1=C(C#N)C(=O)NC(=O)/C1=C\c1c(C)nn(-c2ccc(C)cc2)c1O
InChIKey: VZUICKHVFAHDHG-ZSOIEALJSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 48016.3 nM (pChEMBL 4.320000171661377)
Descriptors: MW 348.36, ALogP 2.07, HBA 6, HBD 2, PSA 108.01, QED 0.64
Compound (SMILES): CCn1cc(-c2cc(C(F)F)n3nc(CC(=O)O)nc3n2)cn1
InChIKey: OVYMLTVSDOZADO-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 = 16438.47 nM (pChEMBL 4.78000020980835)
Descriptors: MW 322.28, ALogP 1.57, HBA 7, HBD 1, PSA 98.2, QED 0.77
Compound (SMILES): NC(=O)CSc1nccc(-c2ccc3c(c2)OCO3)n1
InChIKey: IDKMKXFVUKLZNC-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 = 18921.5 nM (pChEMBL 4.71999979019165)
Descriptors: MW 289.32, ALogP 1.45, HBA 6, HBD 1, PSA 87.33, QED 0.68
Compound (SMILES): CC(C)c1cc(CN2CCC(CC(=O)O)CC2)no1
InChIKey: BJJNVYBAGWWOAY-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 = 7763.54 nM (pChEMBL 5.110000133514404)
Descriptors: MW 266.34, ALogP 2.48, HBA 4, HBD 1, PSA 66.57, QED 0.89
Compound (SMILES): Cn1cc(-c2cc(C(F)F)n3nc(CCC(=O)O)nc3n2)cn1
InChIKey: VAJOBSVZHAFTQD-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 = 19835.09 nM (pChEMBL 4.699999809265137)
Descriptors: MW 322.27, ALogP 1.48, HBA 7, HBD 1, PSA 98.2, QED 0.76
Compound (SMILES): CN(C(=O)c1ccccn1)c1nc2c(s1)CCc1c-2cnn1C
InChIKey: XNASMUZLMPPNEP-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 30668.77 nM (pChEMBL 4.510000228881836)
Descriptors: MW 325.4, ALogP 2.31, HBA 6, HBD 0, PSA 63.91, QED 0.73
Compound (SMILES): Cc1nccn1-c1cccc(C2CCCN(C3CCCCC3)C2)n1
InChIKey: UCFWEJOCIUJCGZ-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 33602.47 nM (pChEMBL 4.46999979019165)
Descriptors: MW 324.47, ALogP 4.09, HBA 4, HBD 0, PSA 33.95, QED 0.85
Compound (SMILES): NC(=O)C1CCCN(Cc2c(-c3ccco3)[nH]c3ncccc23)C1
InChIKey: MGOBOEIMDOXYRQ-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 45989.22 nM (pChEMBL 4.340000152587891)
Descriptors: MW 324.38, ALogP 2.52, HBA 4, HBD 2, PSA 88.15, QED 0.77
Compound (SMILES): OC1CCCN(Cc2c(-c3ccco3)[nH]c3ncccc23)C1
InChIKey: KREMQPAXYZWGNZ-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 38522.89 nM (pChEMBL 4.409999847412109)
Descriptors: MW 297.36, ALogP 2.78, HBA 4, HBD 2, PSA 65.29, QED 0.78
Compound (SMILES): CCCN(C(=O)c1ccccn1)c1nc2c(s1)CCc1c-2cnn1C
InChIKey: LBSDJBCYCRHYFS-UHFFFAOYSA-N
Target: Aspartate--tRNA(Asp/Asn) ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFW3
Assay: Assay for Asp RNA synthetase-1  from  Mycobacterium tuberculosis
Measurement: IC50 = 27320.44 nM (pChEMBL 4.559999942779541)
Descriptors: MW 353.45, ALogP 3.09, HBA 6, HBD 0, PSA 63.91, QED 0.72
Compound (SMILES): CCCN(C(=O)COC)c1nc2c(s1)CCc1c-2cnn1C
InChIKey: YBKSATXSWSWION-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 7024.1 nM (pChEMBL 5.150000095367432)
Descriptors: MW 320.42, ALogP 2.03, HBA 6, HBD 0, PSA 60.25, QED 0.85
Compound (SMILES): NC[C@H]1CC[C@H](C(NC(=O)c2cccc(F)c2)c2ccccn2)CC1
InChIKey: GXMXIGPYLUTSHV-VNHLFDKOSA-N
Target: Tyrosyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DSP6
Assay: Trypanosoma cruzi tyrosyl tRNA synthetase (TcYRS) SOP
Measurement: IC50 = 76018.94 nM (pChEMBL 4.119999885559082)
Descriptors: MW 341.43, ALogP 3.46, HBA 3, HBD 2, PSA 68.01, QED 0.88
Compound (SMILES): COCC(=O)N1CCC(c2cc(C(F)(F)F)n3ccnc3n2)CC1
InChIKey: ROWVNRHORFCMPE-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 = 36308.77 nM (pChEMBL 4.440000057220459)
Descriptors: MW 342.32, ALogP 2.1, HBA 5, HBD 0, PSA 59.73, QED 0.86
Compound (SMILES): CNC(=O)COc1ccc(CNc2cncc(-n3cccn3)n2)cc1
InChIKey: QAKGWASEZLMTML-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 338.37, ALogP 1.4, HBA 7, HBD 2, PSA 93.96, QED 0.68
Compound (SMILES): COCc1ccc(CNc2cncc(-n3cccn3)n2)cc1
InChIKey: YJKUAVDGQQEQHI-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 = 18910.87 nM (pChEMBL 4.71999979019165)
Descriptors: MW 295.35, ALogP 2.42, HBA 6, HBD 1, PSA 64.86, QED 0.76
Compound (SMILES): NS(=O)(=O)Cc1ccc(CNc2cncc(-n3cccn3)n2)cc1
InChIKey: VQZYQGAIISXGAQ-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 344.4, ALogP 1.06, HBA 7, HBD 2, PSA 115.79, QED 0.69
Compound (SMILES): COCCN(C)C(=O)Cn1cccc(OC)c1=O
InChIKey: PMDCVHDCPWFFKS-UHFFFAOYSA-N
Target: Aspartate--tRNA(Asp/Asn) ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFW3
Assay: Assay for Asp RNA synthetase-1  from  Mycobacterium tuberculosis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 254.29, ALogP -0.04, HBA 5, HBD 0, PSA 60.77, QED 0.71
Compound (SMILES): COc1ccc2c(c1)OCC(CNC(=O)c1ccncc1)C2
InChIKey: JCKYSRFAUAUAMX-UHFFFAOYSA-N
Target: Chromo domain-containing protein 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P32657
Assay: ScCHD-1 Enzyme Inhibition Assay
Measurement: IC50 > 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 298.34, ALogP 2.07, HBA 4, HBD 1, PSA 60.45, QED 0.94
Compound (SMILES): CNC(=O)C1(c2cnccn2)CCCN1C(=O)c1ccn(C)n1
InChIKey: LCPGWSSOBDVKCE-UHFFFAOYSA-N
Target: Tyrosyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DSP6
Assay: Trypanosoma cruzi tyrosyl tRNA synthetase (TcYRS) _High Tyrosine SOP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.35, ALogP 0.09, HBA 6, HBD 1, PSA 93.01, QED 0.87
Compound (SMILES): CCCN(C(=O)c1ccccn1)c1nc2c(s1)CCc1c-2cnn1C
InChIKey: LBSDJBCYCRHYFS-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 18697.72 nM (pChEMBL 4.730000019073486)
Descriptors: MW 353.45, ALogP 3.09, HBA 6, HBD 0, PSA 63.91, QED 0.72
Compound (SMILES): CCCN(C(=O)COC)c1nc2c(s1)CCc1c-2cnn1C
InChIKey: YBKSATXSWSWION-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.42, ALogP 2.03, HBA 6, HBD 0, PSA 60.25, QED 0.85
Compound (SMILES): NC[C@H]1CC[C@H](C(NC(=O)c2cccc(F)c2)c2ccccn2)CC1
InChIKey: GXMXIGPYLUTSHV-VNHLFDKOSA-N
Target: Tyrosyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DSP6
Assay: Trypanosoma cruzi tyrosyl tRNA synthetase (TcYRS) _High Tyrosine SOP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.43, ALogP 3.46, HBA 3, HBD 2, PSA 68.01, QED 0.88
Compound (SMILES): CN(C(=O)c1ccccn1)c1nc2c(s1)CCc1c-2cnn1C
InChIKey: XNASMUZLMPPNEP-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 23306.2 nM (pChEMBL 4.630000114440918)
Descriptors: MW 325.4, ALogP 2.31, HBA 6, HBD 0, PSA 63.91, QED 0.73
Compound (SMILES): CCCN(C(=O)c1ccccn1)c1nc2c(s1)CCc1c-2cnn1C
InChIKey: LBSDJBCYCRHYFS-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 353.45, ALogP 3.09, HBA 6, HBD 0, PSA 63.91, QED 0.72
Compound (SMILES): CCCN(C(=O)COC)c1nc2c(s1)CCc1c-2cnn1C
InChIKey: YBKSATXSWSWION-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 8634.55 nM (pChEMBL 5.059999942779541)
Descriptors: MW 320.42, ALogP 2.03, HBA 6, HBD 0, PSA 60.25, QED 0.85
Compound (SMILES): NC[C@H]1CC[C@H](C(NC(=O)c2cccc(F)c2)c2ccccn2)CC1
InChIKey: GXMXIGPYLUTSHV-VNHLFDKOSA-N
Target: Tyrosyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DSP6
Assay: Trypanosoma cruzi tyrosyl tRNA synthetase (TcYRS) _High Tyrosine SOP
Measurement: IC50 = 87683.3 nM (pChEMBL 4.059999942779541)
Descriptors: MW 341.43, ALogP 3.46, HBA 3, HBD 2, PSA 68.01, QED 0.88
Compound (SMILES): NC[C@H]1CC[C@H](C(NC(=O)c2cccc(F)c2)c2ccccn2)CC1
InChIKey: GXMXIGPYLUTSHV-VNHLFDKOSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 44156.23 nM (pChEMBL 4.360000133514404)
Descriptors: MW 341.43, ALogP 3.46, HBA 3, HBD 2, PSA 68.01, QED 0.88
Compound (SMILES): CCCN(C(=O)c1ccccn1)c1nc2c(s1)CCc1c-2cnn1C
InChIKey: LBSDJBCYCRHYFS-UHFFFAOYSA-N
Target: Aspartate--tRNA(Asp/Asn) ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFW3
Assay: Assay for Asp RNA synthetase-1  from  Mycobacterium tuberculosis
Measurement: IC50 = 35325.32 nM (pChEMBL 4.449999809265137)
Descriptors: MW 353.45, ALogP 3.09, HBA 6, HBD 0, PSA 63.91, QED 0.72
Compound (SMILES): NC[C@H]1CC[C@H](C(NC(=O)c2cccc(F)c2)c2ccccn2)CC1
InChIKey: GXMXIGPYLUTSHV-VNHLFDKOSA-N
Target: Tyrosyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DSP6
Assay: Trypanosoma cruzi tyrosyl tRNA synthetase (TcYRS) SOP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.43, ALogP 3.46, HBA 3, HBD 2, PSA 68.01, QED 0.88
Compound (SMILES): CCCN(C(=O)c1ccccn1)c1nc2c(s1)CCc1c-2cnn1C
InChIKey: LBSDJBCYCRHYFS-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 14427.37 nM (pChEMBL 4.840000152587891)
Descriptors: MW 353.45, ALogP 3.09, HBA 6, HBD 0, PSA 63.91, QED 0.72
Compound (SMILES): O=C(NCCNC(=O)c1nc(NCC(c2ccccc2)c2ccccc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1)NC1CCN(c2ccccn2)CC1
InChIKey: ZHQNOECYYOPOGK-AAAKGCLZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human recombinant adenosine receptor A2a
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 736.83, ALogP 1.77, HBA 13, HBD 7, PSA 211.91, QED 0.09
Compound (SMILES): COc1ccc(C2CCOCC2)c2oc(NC(=O)c3ccnc(N4CCOCC4)c3)nc12
InChIKey: FFSZJFKBYPFJNE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human recombinant adenosine receptor A2a
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 438.48, ALogP 3.21, HBA 8, HBD 1, PSA 98.95, QED 0.65
Compound (SMILES): COc1cnc(N2CCOCC2)c2sc(NC(=O)c3ccc(F)cc3)nc12
InChIKey: IVSNRJJOEPNTNL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human recombinant adenosine receptor A2a
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 388.42, ALogP 2.93, HBA 7, HBD 1, PSA 76.58, QED 0.74
Compound (SMILES): CC1(C)CCCN(c2nnc(N)nc2-c2ccccc2)C1
InChIKey: QRDFCTALHLWPRP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human recombinant adenosine receptor A2a
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 283.38, ALogP 2.75, HBA 5, HBD 1, PSA 67.93, QED 0.92
Compound (SMILES): CC1CN(c2nnc(N)nc2-c2ccccc2)CC(C)O1
InChIKey: FHMBLRWJWFTBHM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human recombinant adenosine receptor A2a
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 285.35, ALogP 1.73, HBA 6, HBD 1, PSA 77.16, QED 0.91
Compound (SMILES): O=C(c1ccc(C(=O)N2CCCCCC2)cc1)c1cnc2ccc(F)cn12
InChIKey: YBPAWHNMCWLDIZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human recombinant adenosine receptor A2a
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 365.41, ALogP 3.72, HBA 4, HBD 0, PSA 54.68, QED 0.66
Compound (SMILES): COC[C@H]1CCCN1C(=O)c1ccc2c(-c3cnc4ccc(C#N)cn34)nn(C)c2c1
InChIKey: DXNSJZNPTGVXTF-QGZVFWFLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human recombinant adenosine receptor A2a
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 414.47, ALogP 3.01, HBA 7, HBD 0, PSA 88.45, QED 0.51
Compound (SMILES): O=C(c1ccc2c(-c3cnc4ccc(F)cn34)noc2c1)N1CCCCCC1
InChIKey: BJPPZBFNKQTDEC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human recombinant adenosine receptor A2a
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 378.41, ALogP 4.3, HBA 5, HBD 0, PSA 63.64, QED 0.52
Compound (SMILES): Cc1nn2c(=O)n(Cc3ccc(C(F)(F)F)nc3)nc2c(-c2ccncc2)c1-c1ccc(Cl)cc1
InChIKey: FYKOHAALTGDKNQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor expressed in CHO cells by radioligand displacement based scintillation counting analysis
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 496.88, ALogP 5.04, HBA 7, HBD 0, PSA 77.97, QED 0.35
Compound (SMILES): COc1nn2c(=O)n(Cc3ccc(C(F)(F)F)nc3)nc2c(-c2ccncc2)c1-c1ccc(Cl)cc1
InChIKey: SQUIAAXWRYTPIR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor expressed in CHO cells by radioligand displacement based scintillation counting analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 512.88, ALogP 4.74, HBA 8, HBD 0, PSA 87.2, QED 0.34
Compound (SMILES): O=c1[nH]n2c(=O)n(Cc3ccc(C(F)(F)F)nc3)nc2c(-c2ccncc2)c1-c1ccc(Cl)cc1
InChIKey: VJYZJHYIWIUYFE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor expressed in CHO cells by radioligand displacement based scintillation counting analysis
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 498.85, ALogP 4.03, HBA 7, HBD 1, PSA 97.94, QED 0.4
Compound (SMILES): Cn1c(=O)c(-c2ccc(Cl)cc2)c(-c2ccncc2)c2nn(Cc3ccc(C(F)(F)F)nc3)c(=O)n21
InChIKey: VUVVUNWNTORMDJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor expressed in CHO cells by radioligand displacement based scintillation counting analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 512.88, ALogP 4.04, HBA 8, HBD 0, PSA 87.08, QED 0.36
Compound (SMILES): N#Cc1ccc(Cn2nc3c(-c4ccncc4)c(-c4ccc(Cl)cc4)c(=O)n(Cc4ccc(C#N)cc4)n3c2=O)cc1
InChIKey: PVXIFOSHNFKXHF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor expressed in CHO cells by radioligand displacement based scintillation counting analysis
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 570.01, ALogP 4.88, HBA 9, HBD 0, PSA 121.77, QED 0.28
Compound (SMILES): Cn1nc2c(-c3ccncc3)c(-c3ccc(Cl)cc3)c(=O)n(Cc3ccc(C#N)cc3)n2c1=O
InChIKey: LLYIGDJSRYWVSZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor expressed in CHO cells by radioligand displacement based scintillation counting analysis
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 468.9, ALogP 3.5, HBA 8, HBD 0, PSA 97.98, QED 0.4
Compound (SMILES): Cn1nc2c(-c3ccc(Cl)cc3)c(-c3ccncc3)c(=O)n(Cc3ccc(C#N)cc3)n2c1=O
InChIKey: XDYOZBCWFOVCNN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor expressed in CHO cells by radioligand displacement based scintillation counting analysis
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 468.9, ALogP 3.5, HBA 8, HBD 0, PSA 97.98, QED 0.4
Compound (SMILES): Cn1nc2c(-c3ccc(Cl)cc3)c(-c3ccncc3)c(=O)n(Cc3ccc(C(F)(F)F)nc3)n2c1=O
InChIKey: CHWARCWCRWGSGY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor expressed in CHO cells by radioligand displacement based scintillation counting analysis
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 512.88, ALogP 4.04, HBA 8, HBD 0, PSA 87.08, QED 0.36
Compound (SMILES): Cc1nc(C(F)(F)F)ccc1Cn1c(=O)c(-c2ccncc2)c(-c2ccc(Cl)cc2)c2nn(C)c(=O)n21
InChIKey: WQCVKQKJPUHDNW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor expressed in CHO cells by radioligand displacement based scintillation counting analysis
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 526.91, ALogP 4.35, HBA 8, HBD 0, PSA 87.08, QED 0.35
Compound (SMILES): CCn1nc2c(-c3ccc(Cl)cc3)c(-c3ccncc3)c(=O)n(Cc3ccc(C(F)(F)F)nc3)n2c1=O
InChIKey: PEMIFSRCWZWBKB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor expressed in CHO cells by radioligand displacement based scintillation counting analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 526.91, ALogP 4.52, HBA 8, HBD 0, PSA 87.08, QED 0.34
Compound (SMILES): CCn1nc2c(-c3ccc(Cl)cc3)c(-c3ccncc3)c(=O)n(Cc3ccc(C(F)(F)F)nc3C)n2c1=O
InChIKey: JCIBBNGOHWXOKG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor expressed in CHO cells by radioligand displacement based scintillation counting analysis
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 540.93, ALogP 4.83, HBA 8, HBD 0, PSA 87.08, QED 0.32
Compound (SMILES): CCn1nc2c(-c3ccc(Cl)cc3)c(-c3ccncc3C)c(=O)n(Cc3ccc(C(F)(F)F)nc3C)n2c1=O
InChIKey: SKEJACPDEDIHNP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor expressed in CHO cells by radioligand displacement based scintillation counting analysis
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 554.96, ALogP 5.14, HBA 8, HBD 0, PSA 87.08, QED 0.3
Compound (SMILES): CCn1nc2c(-c3ccc(Cl)cc3)c(-c3ccc(C#N)cc3)c(=O)n(Cc3ccc(C(F)(F)F)nc3C)n2c1=O
InChIKey: SBLRGVQPPNSJQZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor expressed in CHO cells by radioligand displacement based scintillation counting analysis
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 564.96, ALogP 5.31, HBA 8, HBD 0, PSA 97.98, QED 0.29
Compound (SMILES): CCn1nc2c(-c3ccc(Cl)cc3)c(-c3ccc(C#N)c(C)c3)c(=O)n(Cc3ccc(C(F)(F)F)nc3C)n2c1=O
InChIKey: JPACLMYSZXUFER-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor expressed in CHO cells by radioligand displacement based scintillation counting analysis
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 578.98, ALogP 5.62, HBA 8, HBD 0, PSA 97.98, QED 0.27
Compound (SMILES): CCc1nc(C(F)(F)F)ccc1Cn1c(=O)c(-c2ccc(C#N)cc2)c(-c2ccc(Cl)cc2)c2nn(CC)c(=O)n21
InChIKey: XJYCJEYAOBAVAG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor expressed in CHO cells by radioligand displacement based scintillation counting analysis
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 578.98, ALogP 5.56, HBA 8, HBD 0, PSA 97.98, QED 0.26
Compound (SMILES): Cc1nc(C(F)(F)F)ccc1Cn1c(=O)c(-c2ccc(C#N)cc2)c(-c2ccc(Cl)cc2)c2nn(C(C)C)c(=O)n21
InChIKey: WTKXOYGQRKUJPT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor expressed in CHO cells by radioligand displacement based scintillation counting analysis
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 578.98, ALogP 5.87, HBA 8, HBD 0, PSA 97.98, QED 0.26
Compound (SMILES): CCCn1nc2c(-c3ccc(Cl)cc3)c(-c3ccc(C#N)cc3)c(=O)n(Cc3ccc(C(F)(F)F)nc3C)n2c1=O
InChIKey: VFGFUMIWYNRESZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor expressed in CHO cells by radioligand displacement based scintillation counting analysis
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 578.98, ALogP 5.7, HBA 8, HBD 0, PSA 97.98, QED 0.26
Compound (SMILES): CCn1nc2c(-c3ccc(Cl)cc3)c(-c3ccc(C#N)cc3)c(=O)n(Cc3ccc(C)cc3)n2c1=O
InChIKey: MZUKDTHRHOKNRV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor expressed in CHO cells by radioligand displacement based scintillation counting analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 495.97, ALogP 4.89, HBA 7, HBD 0, PSA 85.09, QED 0.35
Compound (SMILES): CCn1nc2c(-c3ccc(C)cc3)c(-c3ccc(C#N)cc3)c(=O)n(Cc3ccc(C(F)(F)F)nc3C)n2c1=O
InChIKey: UOPZFIQCDUPXJE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor expressed in CHO cells by radioligand displacement based scintillation counting analysis
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 544.54, ALogP 4.96, HBA 8, HBD 0, PSA 97.98, QED 0.31
Compound (SMILES): CCn1nc2c(-c3ccc(Cl)cc3)c(-c3ccc(C#N)cc3)c(=O)n(Cc3ccc(C#N)cc3)n2c1=O
InChIKey: HXAXAFUBSPLSDK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor expressed in CHO cells by radioligand displacement based scintillation counting analysis
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 506.95, ALogP 4.46, HBA 8, HBD 0, PSA 108.88, QED 0.35
Compound (SMILES): CCn1nc2c(-c3ccc(Cl)cc3)c(-c3ccc(CO)nc3)c(=O)n(Cc3ccc(C(F)(F)F)nc3C)n2c1=O
InChIKey: WFYALYNJYYGABN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor expressed in CHO cells by radioligand displacement based scintillation counting analysis
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 570.96, ALogP 4.32, HBA 9, HBD 1, PSA 107.31, QED 0.33
Compound (SMILES): CCn1nc2c(-c3ccc(Cl)cc3)c(-c3cnc(C)nc3)c(=O)n(Cc3ccc(C(F)(F)F)nc3C)n2c1=O
InChIKey: KYOICGKIVJTIGW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor expressed in CHO cells by radioligand displacement based scintillation counting analysis
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 555.95, ALogP 4.53, HBA 9, HBD 0, PSA 99.97, QED 0.32
Compound (SMILES): CCn1nc2c(-c3ccc(Cl)cc3)c(-c3ccncc3F)c(=O)n(Cc3ccc(C(F)(F)F)nc3C)n2c1=O
InChIKey: RSYWEFIQLHVGST-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor expressed in CHO cells by radioligand displacement based scintillation counting analysis
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 558.92, ALogP 4.97, HBA 8, HBD 0, PSA 87.08, QED 0.28
Compound (SMILES): CCn1nc2c(-c3ccc(Cl)cc3)c(-c3cnn(C)c3)c(=O)n(Cc3ccc(C#N)cc3)n2c1=O
InChIKey: UBRBDDDFBPVEQF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor expressed in CHO cells by radioligand displacement based scintillation counting analysis
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 485.94, ALogP 3.32, HBA 9, HBD 0, PSA 102.91, QED 0.38
Compound (SMILES): CCn1nc2c(-c3ccc(Cl)cc3)c(-c3cnc(N(C)C)nc3)c(=O)n(Cc3ccc(C#N)cc3)n2c1=O
InChIKey: YIYAOMUUXPETBC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor expressed in CHO cells by radioligand displacement based scintillation counting analysis
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 526.99, ALogP 3.44, HBA 10, HBD 0, PSA 114.11, QED 0.33
Compound (SMILES): COc1ccc(-c2ccc(OCc3cc(C(=O)NS(=O)(=O)c4cccs4)oc3C)cc2)cc1
InChIKey: SNUFUHKOPCYEHX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in cell membranes by scintillation counting
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 483.57, ALogP 5.02, HBA 7, HBD 1, PSA 94.84, QED 0.38
Compound (SMILES): COc1ccc(-c2ccc(OCc3cc(C(=O)NS(=O)(=O)Cc4ccccc4)oc3C)cc2)cc1
InChIKey: LYEMEHOFTOJXCK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in cell membranes by scintillation counting
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 491.57, ALogP 5.1, HBA 6, HBD 1, PSA 94.84, QED 0.35
Compound (SMILES): COc1ccc(-c2ccc(OCc3cc(C(=O)NS(=O)(=O)c4ccccc4)oc3C)cc2)c(C)c1
InChIKey: MZQCUGJFZQRFIQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in cell membranes by scintillation counting
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 491.57, ALogP 5.27, HBA 6, HBD 1, PSA 94.84, QED 0.36
Compound (SMILES): COc1ccccc1-c1ccc(OCc2cc(C(=O)NS(=O)(=O)c3ccccc3)oc2C)cc1
InChIKey: USXGJSKJTPMMFQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in cell membranes by scintillation counting
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 477.54, ALogP 4.96, HBA 6, HBD 1, PSA 94.84, QED 0.39
Compound (SMILES): COc1ccc(-c2ccc(OCc3cc(C(=O)NS(=O)(=O)c4ccc(CN)cc4)oc3C)cc2)cc1
InChIKey: WTZUWZZMIDYYRE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in cell membranes by scintillation counting
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 506.58, ALogP 4.42, HBA 7, HBD 2, PSA 120.86, QED 0.34
Compound (SMILES): COc1ccc(-c2ccc(OCc3cc(C(=O)NS(=O)(=O)N(C)C)oc3C)cc2)cc1
InChIKey: ZXISUMMENLENRP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in cell membranes by scintillation counting
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 444.51, ALogP 3.38, HBA 6, HBD 1, PSA 98.08, QED 0.57
Compound (SMILES): COc1ccc(-c2ccc(OCc3cc(C(=O)NS(=O)(=O)c4ccc(C)cn4)oc3C)cc2)cc1
InChIKey: JUNABFZCPAWJPC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in cell membranes by scintillation counting
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 492.55, ALogP 4.66, HBA 7, HBD 1, PSA 107.73, QED 0.38
Compound (SMILES): COc1ccc(-c2ccc(OCc3cc(C(=O)NS(=O)(=O)CCCN4CCOCC4)oc3C)cc2)cc1
InChIKey: YTTXSYNRWIIHTM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in cell membranes by scintillation counting
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 528.63, ALogP 3.62, HBA 8, HBD 1, PSA 107.31, QED 0.4