lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1cnc(N2CCC3(CCCN(CC4CCCCC4)C3)C2)cn1
InChIKey: UFQLHZXMLWOCIJ-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 314.48, ALogP 3.35, HBA 4, HBD 0, PSA 32.26, QED 0.86
Compound (SMILES): Cc1nc(CCN)cc(N2CCOc3ccc(Cl)cc3C2)n1
InChIKey: HUSDXPDUBUGJCY-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 34233.23 nM (pChEMBL 4.46999979019165)
Descriptors: MW 318.81, ALogP 2.34, HBA 5, HBD 1, PSA 64.27, QED 0.94
Compound (SMILES): CN(Cc1ccccc1CN1CCCC1)c1ncnc2[nH]ccc12
InChIKey: UBELQTYAQDMUNY-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 48716.61 nM (pChEMBL 4.309999942779541)
Descriptors: MW 321.43, ALogP 3.19, HBA 4, HBD 1, PSA 48.05, QED 0.78
Compound (SMILES): COc1ccc(CCC(C)Nc2cccc(SC)c2)cc1
InChIKey: JBFNRZAXVFYVOB-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 = 23639.99 nM (pChEMBL 4.630000114440918)
Descriptors: MW 301.46, ALogP 4.85, HBA 3, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): CCN1CCC(Nc2ccc(OC)c(OC)c2)CC1
InChIKey: HBKVLFJIPPSYAF-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 53099.47 nM (pChEMBL 4.28000020980835)
Descriptors: MW 264.37, ALogP 2.6, HBA 4, HBD 1, PSA 33.73, QED 0.89
Compound (SMILES): CN(C)c1nc2c(c(N3CCc4ccccc4C3)n1)CCNC2
InChIKey: OWXQHIVLIMWCAN-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 22818.44 nM (pChEMBL 4.639999866485596)
Descriptors: MW 309.42, ALogP 1.75, HBA 5, HBD 1, PSA 44.29, QED 0.92
Compound (SMILES): CCC(C)Nc1ccc(-c2nc(-c3cccc(OC)c3OC)no2)cn1
InChIKey: POAMFRRWMUVUJP-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 = 13955.57 nM (pChEMBL 4.860000133514404)
Descriptors: MW 354.41, ALogP 4.03, HBA 7, HBD 1, PSA 82.3, QED 0.69
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCCCc3csc(N)n3)[nH]n2)s1
InChIKey: POEOQTUIHSMHNN-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 = 16955.41 nM (pChEMBL 4.769999980926514)
Descriptors: MW 347.47, ALogP 2.85, HBA 6, HBD 3, PSA 96.69, QED 0.6
Compound (SMILES): CCCc1nc(N(C)CCN2CCCCCC2)c2cnn(C)c2n1
InChIKey: RDVFAOBIWOZYGU-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 39518.5 nM (pChEMBL 4.400000095367432)
Descriptors: MW 330.48, ALogP 2.63, HBA 6, HBD 0, PSA 50.08, QED 0.81
Compound (SMILES): Cc1n[nH]c(C)c1-c1c(C#N)c(N)nc2c1CCc1[nH]ccc1-2
InChIKey: XXIITZFQSKJZLX-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 18078.42 nM (pChEMBL 4.739999771118164)
Descriptors: MW 304.36, ALogP 2.64, HBA 4, HBD 3, PSA 107.17, QED 0.64
Compound (SMILES): COc1ccc(-n2c(SC)nc(O)c(Cc3ccccc3)c2=O)cc1
InChIKey: GPXGQXGMKMLUOX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 354.43, ALogP 3.26, HBA 6, HBD 1, PSA 64.35, QED 0.56
Compound (SMILES): CCOc1ccc2nc(CN3CCC(CN)C3)ccc2c1
InChIKey: DLKBHHCGTDDXBD-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 46938.51 nM (pChEMBL 4.329999923706055)
Descriptors: MW 285.39, ALogP 2.41, HBA 4, HBD 1, PSA 51.38, QED 0.92
Compound (SMILES): Cc1ccccc1N1CCN(c2nc(N(C)C)nc3c2CCNC3)CC1
InChIKey: FPGLHACFSCQXJE-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 91299.71 nM (pChEMBL 4.039999961853027)
Descriptors: MW 352.49, ALogP 1.82, HBA 6, HBD 1, PSA 47.53, QED 0.91
Compound (SMILES): O=C(c1cc(=O)n(-c2ccccc2)[nH]1)N1CCCC(c2ccn[nH]2)C1
InChIKey: MAPSNFMLHNIKEP-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 44545.74 nM (pChEMBL 4.349999904632568)
Descriptors: MW 337.38, ALogP 1.91, HBA 4, HBD 2, PSA 86.78, QED 0.77
Compound (SMILES): Cc1cc(C)n(CC(=O)N2C[C@@H]3CC[C@H](C2)N(CC2CCC2)C3)c(=O)n1
InChIKey: MVQMNVMCPJNEGM-QZTJIDSGSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 12029.86 nM (pChEMBL 4.920000076293945)
Descriptors: MW 358.49, ALogP 1.58, HBA 5, HBD 0, PSA 58.44, QED 0.82
Compound (SMILES): Cn1cc(-c2c(C#N)c(N)nc3c2CCc2[nH]ccc2-3)cn1
InChIKey: KXYBMICMCYQSQZ-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 16868.8 nM (pChEMBL 4.769999980926514)
Descriptors: MW 290.33, ALogP 2.03, HBA 5, HBD 2, PSA 96.31, QED 0.72
Compound (SMILES): CCc1c(O)nc(SCC(=O)Nc2ccccc2)n(C(C)CC)c1=O
InChIKey: SYMTXAWPIZSAOX-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 361.47, ALogP 3.21, HBA 6, HBD 2, PSA 84.22, QED 0.58
Compound (SMILES): Cc1n[nH]c(C)c1-c1c(C#N)c(N)nc2c1CCc1[nH]ccc1-2
InChIKey: XXIITZFQSKJZLX-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 304.36, ALogP 2.64, HBA 4, HBD 3, PSA 107.17, QED 0.64
Compound (SMILES): COc1ccc(-n2c(SC)nc(O)c(Cc3ccccc3)c2=O)cc1
InChIKey: GPXGQXGMKMLUOX-UHFFFAOYSA-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 354.43, ALogP 3.26, HBA 6, HBD 1, PSA 64.35, QED 0.56
Compound (SMILES): COc1cccn(CC(=O)N2CCCC3(CCOCC3)C2)c1=O
InChIKey: XRNMIOFZOYEZHT-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 = 6941.04 nM (pChEMBL 5.159999847412109)
Descriptors: MW 320.39, ALogP 1.28, HBA 5, HBD 0, PSA 60.77, QED 0.84
Compound (SMILES): CCc1c(O)nc(SCC(=O)Nc2ccccc2)n(C(C)CC)c1=O
InChIKey: SYMTXAWPIZSAOX-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 361.47, ALogP 3.21, HBA 6, HBD 2, PSA 84.22, QED 0.58
Compound (SMILES): COc1ccc(-n2c(SC)nc(O)c(Cc3ccccc3)c2=O)cc1
InChIKey: GPXGQXGMKMLUOX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 354.43, ALogP 3.26, HBA 6, HBD 1, PSA 64.35, QED 0.56
Compound (SMILES): COc1ccc(-n2c(SC)nc(O)c(Cc3ccccc3)c2=O)cc1
InChIKey: GPXGQXGMKMLUOX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 354.43, ALogP 3.26, HBA 6, HBD 1, PSA 64.35, QED 0.56
Compound (SMILES): CCOC(=O)C[C@H](NC(=O)c1ccc(NCc2ccc3nc(N)nc(N)c3c2)cc1)C(=O)OCC
InChIKey: MJEKRVFLXCYWPZ-IBGZPJMESA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase using dihydrofolate as substrate
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 480.53, ALogP 2.02, HBA 10, HBD 4, PSA 171.55, QED 0.31
Compound (SMILES): Nc1nc(N)c2cc(CNc3ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: RJMVWPJFVJJJLO-HNNXBMFYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase using dihydrofolate as substrate
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 424.42, ALogP 1.06, HBA 8, HBD 6, PSA 193.55, QED 0.3
Compound (SMILES): CCOC(=O)C[C@H](NC(=O)c1ccc(NCc2ccc3nc(N)nc(N)c3c2Cl)cc1)C(=O)OCC
InChIKey: URPAFRKXOBUJCQ-KRWDZBQOSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase using dihydrofolate as substrate
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 514.97, ALogP 2.67, HBA 10, HBD 4, PSA 171.55, QED 0.29
Compound (SMILES): CCOC(=O)C[C@H](NC(=O)c1ccc(NCc2ccc3nc(N)nc(N)c3c2C)cc1)C(=O)OCC
InChIKey: GBLLLPBOUIEBSM-IBGZPJMESA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase using dihydrofolate as substrate
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 494.55, ALogP 2.33, HBA 10, HBD 4, PSA 171.55, QED 0.31
Compound (SMILES): CCOC(=O)CC[C@H](NC(=O)c1ccc(NCc2ccc3nc(N)nc(N)c3c2)cc1)C(=O)OCC
InChIKey: LPCYHYYLOMBMSO-FQEVSTJZSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase using dihydrofolate as substrate
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 494.55, ALogP 2.41, HBA 10, HBD 4, PSA 171.55, QED 0.29
Compound (SMILES): Nc1nc(N)c2cc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: IOLLERXPKZGYRA-INIZCTEOSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase using dihydrofolate as substrate
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 438.44, ALogP 1.45, HBA 8, HBD 6, PSA 193.55, QED 0.28
Compound (SMILES): CCOC(=O)CC[C@H](NC(=O)c1ccc(NCc2ccc3nc(N)nc(N)c3c2Cl)cc1)C(=O)OCC
InChIKey: KGFFIMOYCUIMHZ-SFHVURJKSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase using dihydrofolate as substrate
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 529, ALogP 3.06, HBA 10, HBD 4, PSA 171.55, QED 0.27
Compound (SMILES): Nc1nc(N)c2c(Cl)c(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: PFAJRSFHQCUKQB-AWEZNQCLSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase using dihydrofolate as substrate
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 472.89, ALogP 2.11, HBA 8, HBD 6, PSA 193.55, QED 0.27
Compound (SMILES): Nc1nc(N)c2cc(CN(C=O)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: WFKZHYAJLQEESN-KRWDZBQOSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase using dihydrofolate as substrate
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 466.45, ALogP 1, HBA 8, HBD 5, PSA 201.83, QED 0.27
Compound (SMILES): CCOC(=O)CC[C@H](NC(=O)c1ccc(NCc2ccc3nc(N)nc(O)c3c2)cc1)C(=O)OCC
InChIKey: NWZJUTQVCVCWMY-FQEVSTJZSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase using dihydrofolate as substrate
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 495.54, ALogP 2.53, HBA 10, HBD 4, PSA 165.76, QED 0.29
Compound (SMILES): CCOC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2ccc3nc(N)nc(O)c3c2)cc1)C(=O)OCC
InChIKey: ICWKNDJRQZHJHN-NRFANRHFSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase using dihydrofolate as substrate
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 509.56, ALogP 2.56, HBA 10, HBD 3, PSA 156.97, QED 0.33
Compound (SMILES): CCOC(=O)CC[C@H](NC(=O)c1ccc(CNc2ccc3nc(N)nc(N)c3c2)cc1)C(=O)OCC
InChIKey: NPIQPNPXZZGMBN-FQEVSTJZSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase using dihydrofolate as substrate
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 494.55, ALogP 2.41, HBA 10, HBD 4, PSA 171.55, QED 0.29
Compound (SMILES): CCOC(=O)CC[C@H](NC(=O)c1ccc(CNc2ccc3nc(N)nc(N)c3c2C)cc1)C(=O)OCC
InChIKey: VQTJZJPHQHDBPI-FQEVSTJZSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase using dihydrofolate as substrate
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 508.58, ALogP 2.72, HBA 10, HBD 4, PSA 171.55, QED 0.28
Compound (SMILES): Cc1c(NCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)ccc2nc(N)nc(N)c12
InChIKey: MKOYTAPWWOTATD-INIZCTEOSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase using dihydrofolate as substrate
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 452.47, ALogP 1.76, HBA 8, HBD 6, PSA 193.55, QED 0.28
Compound (SMILES): CCOC(=O)CC[C@H](NC(=O)c1ccc(CNc2ccc3nc(N)nc(O)c3c2)cc1)C(=O)OCC
InChIKey: SMXGSJAMTSZKBA-FQEVSTJZSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase using dihydrofolate as substrate
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 495.54, ALogP 2.53, HBA 10, HBD 4, PSA 165.76, QED 0.29
Compound (SMILES): Nc1nc(O)c2cc(NCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: MXBUWHDMZGKTHK-INIZCTEOSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase using dihydrofolate as substrate
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 439.43, ALogP 1.58, HBA 8, HBD 6, PSA 187.76, QED 0.29
Compound (SMILES): CCOC(=O)CC[C@H](NC(=O)c1ccc(CNc2ccc3nc(N)nc(O)c3c2C)cc1)C(=O)OCC
InChIKey: HOQQAXQHWMZNQW-FQEVSTJZSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase using dihydrofolate as substrate
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 509.56, ALogP 2.84, HBA 10, HBD 4, PSA 165.76, QED 0.28
Compound (SMILES): Cc1c(NCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)ccc2nc(N)nc(O)c12
InChIKey: PWDUHBWWDCSSPY-INIZCTEOSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase using dihydrofolate as substrate
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 453.46, ALogP 1.89, HBA 8, HBD 6, PSA 187.76, QED 0.28
Compound (SMILES): CCOC(=O)C(=O)Nc1cccc(NC(=O)C(=O)OCC)c1Cl
InChIKey: SMSKWQREPCWFLT-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in HEK293 cells co-expressing Galpha16 assessed as increase in calcium mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 79.5 nM (pChEMBL 7.099999904632568)
Descriptors: MW 342.74, ALogP 1.34, HBA 6, HBD 2, PSA 110.8, QED 0.63
Compound (SMILES): CCOC(=O)C(=O)Nc1cc(C(F)(F)F)cc(NC(=O)C(=O)OCC)c1Cl
InChIKey: KFGFHWFCZFBTOQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in HEK293 cells co-expressing Galpha16 assessed as increase in calcium mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 410.73, ALogP 2.36, HBA 6, HBD 2, PSA 110.8, QED 0.58
Compound (SMILES): O=C(O)C(=O)Nc1cccc(NC(=O)C(=O)O)c1
InChIKey: VWPKNXPWRGLLAE-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in HEK293 cells co-expressing Galpha16 assessed as increase in calcium mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 252.18, ALogP -0.27, HBA 4, HBD 4, PSA 132.8, QED 0.54
Compound (SMILES): O=C(O)C(=O)Nc1cccc(NC(=O)C(=O)O)c1Cl
InChIKey: TUFLKAATZFUDCY-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in HEK293 cells co-expressing Galpha16 assessed as increase in calcium mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 286.63, ALogP 0.39, HBA 4, HBD 4, PSA 132.8, QED 0.58
Compound (SMILES): N#Cc1cc(NC(=O)C(=O)O)cc(NC(=O)C(=O)O)c1
InChIKey: UCKMFSYWGLKPFY-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in HEK293 cells co-expressing Galpha16 assessed as increase in calcium mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 4480 nM (pChEMBL 5.349999904632568)
Descriptors: MW 277.19, ALogP -0.4, HBA 5, HBD 4, PSA 156.59, QED 0.54
Compound (SMILES): Cc1cc(NC(=O)C(=O)O)c(Cl)c(NC(=O)C(=O)O)c1
InChIKey: XDMTXGXUFPOQNK-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in HEK293 cells co-expressing Galpha16 assessed as increase in calcium mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 41.8 nM (pChEMBL 7.380000114440918)
Descriptors: MW 300.65, ALogP 0.69, HBA 4, HBD 4, PSA 132.8, QED 0.59
Compound (SMILES): O=C(O)C(=O)Nc1cc(C(F)(F)F)cc(NC(=O)C(=O)O)c1Cl
InChIKey: DIJMHGOKYQVRAM-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in HEK293 cells co-expressing Galpha16 assessed as increase in calcium mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 63.3 nM (pChEMBL 7.199999809265137)
Descriptors: MW 354.62, ALogP 1.4, HBA 4, HBD 4, PSA 132.8, QED 0.59
Compound (SMILES): O=C(O)c1cc(-c2cccs2)ccc1O
InChIKey: YJGBYWQLSZIMJL-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WU19
Assay: Inhibition of mouse recombinant glycolate oxidase expressed in Escherichia coli using glycolate as substrate by sulfonated DCIP dye-based assay
Measurement: IC50 = 39500 nM (pChEMBL 4.400000095367432)
Descriptors: MW 220.25, ALogP 2.82, HBA 3, HBD 2, PSA 57.53, QED 0.82
Compound (SMILES): OCc1cnc(Cl)c(O)c1CO
InChIKey: GCKKRKWKSUZWDO-UHFFFAOYSA-N
Target: Pyridoxal kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00764
Assay: Competitive inhibition of pyridoxal phosphokinase (unknown origin)
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 189.6, ALogP 0.43, HBA 4, HBD 3, PSA 73.58, QED 0.59
Compound (SMILES): CCCCS[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@H]12
InChIKey: MVAXWDUIVJXHHC-ABOBXUOQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent inhibition of human placental microsomal aromatase assessed as [C14]estrone/[C14]estradiol formation using 0.075 to 0.515 uM [C14]androstenedione substrate by liquid scintillation counting
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 374.59, ALogP 5.6, HBA 3, HBD 0, PSA 34.14, QED 0.6
Compound (SMILES): C[C@]12CCC(=O)C=C1C[C@@H](Sc1ccccc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: ZSWNULGLLRDKKW-RGJWXQDMSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Cytochrome P450 19A1
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 394.58, ALogP 5.86, HBA 3, HBD 0, PSA 34.14, QED 0.63
Compound (SMILES): C[C@]12CCC(=O)C=C1C[C@@H](SCc1ccccc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: JRMDCZYZYPIPIQ-BIUJGKDFSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 69.02 nM (pChEMBL 7.159999847412109)
Descriptors: MW 408.61, ALogP 6, HBA 3, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): C[C@]12CCC(=O)C=C1C[C@@H](SCCc1ccccc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: FZWHPBPVRBDEFM-UMIMZVJRSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent inhibition of human placental microsomal aromatase assessed as [C14]estrone/[C14]estradiol formation using 0.075 to 0.515 uM [C14]androstenedione substrate by liquid scintillation counting
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 422.63, ALogP 6.04, HBA 3, HBD 0, PSA 34.14, QED 0.59
Compound (SMILES): COc1ccc(CS[C@@H]2CC3=CC(=O)CC[C@]3(C)[C@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@H]23)cc1
InChIKey: IYYCIRLLVDXMID-UMIMZVJRSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent inhibition of human placental microsomal aromatase assessed as [C14]estrone/[C14]estradiol formation using 0.075 to 0.515 uM [C14]androstenedione substrate by liquid scintillation counting
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 438.63, ALogP 6.01, HBA 4, HBD 0, PSA 43.37, QED 0.58
Compound (SMILES): C[C@]12CCC(=O)C=C1C[C@@H](Sc1ccc(N)cc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: OFMCSMLOQKMMIX-RGJWXQDMSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent inhibition of human placental microsomal aromatase assessed as [C14]estrone/[C14]estradiol formation using 0.075 to 0.515 uM [C14]androstenedione substrate by liquid scintillation counting
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 409.6, ALogP 5.44, HBA 4, HBD 1, PSA 60.16, QED 0.66
Compound (SMILES): N=C(N)c1ccc(COc2cccc(C(F)(F)F)c2)cc1
InChIKey: GNUXLXIGBAEFTB-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Sus scrofa
UniProt: P08001
Assay: Reversible competitive inhibition of boar spermatozoa acrosin using BzArgOEt as substrate by Dixon plot analysis
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 294.28, ALogP 3.57, HBA 2, HBD 2, PSA 59.1, QED 0.67
Compound (SMILES): Cc1cc(COc2cccc(N(C)C)c2)ccc1C(=N)N
InChIKey: OGZOXBXRXZLJEF-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Sus scrofa
UniProt: P08001
Assay: Reversible competitive inhibition of boar spermatozoa acrosin using BzArgOEt as substrate by Dixon plot analysis
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 283.38, ALogP 2.92, HBA 3, HBD 2, PSA 62.34, QED 0.65
Compound (SMILES): N#Cc1ccc(OCc2ccc(C(=N)N)cc2)cc1
InChIKey: NZJCGBUNLXWCFF-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Sus scrofa
UniProt: P08001
Assay: Reversible competitive inhibition of boar spermatozoa acrosin using BzArgOEt as substrate by Dixon plot analysis
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 251.29, ALogP 2.42, HBA 3, HBD 2, PSA 82.89, QED 0.65
Compound (SMILES): N=C(N)c1cccc(COc2ccc([N+](=O)[O-])cc2)c1
InChIKey: IQBLGOAARUHTRR-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Sus scrofa
UniProt: P08001
Assay: Reversible competitive inhibition of boar spermatozoa acrosin using BzArgOEt as substrate by Dixon plot analysis
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 271.28, ALogP 2.46, HBA 4, HBD 2, PSA 102.24, QED 0.38
Compound (SMILES): N=C(N)c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: ZGLQXXHDCMSRFP-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Sus scrofa
UniProt: P08001
Assay: Reversible competitive inhibition of boar spermatozoa acrosin using BzArgOEt as substrate by Dixon plot analysis
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 271.28, ALogP 2.46, HBA 4, HBD 2, PSA 102.24, QED 0.38
Compound (SMILES): N=C(N)c1ccc(OCc2cccc([N+](=O)[O-])c2)cc1
InChIKey: MGIROGIBFLWEFW-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Sus scrofa
UniProt: P08001
Assay: Reversible competitive inhibition of boar spermatozoa acrosin using BzArgOEt as substrate by Dixon plot analysis
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 271.28, ALogP 2.46, HBA 4, HBD 2, PSA 102.24, QED 0.38
Compound (SMILES): N=C(N)c1ccc(OCCCOc2ccc(C(=N)N)cc2I)cc1
InChIKey: KCGONZRDOSPPFZ-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Sus scrofa
UniProt: P08001
Assay: Reversible competitive inhibition of boar spermatozoa acrosin using BzArgOEt as substrate by Dixon plot analysis
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 438.27, ALogP 2.71, HBA 4, HBD 4, PSA 118.2, QED 0.22
Compound (SMILES): N=C(N)c1ccc(OCCCOc2c(Br)cc(C(=N)N)cc2Br)cc1
InChIKey: TYAZDWDRNJOBHW-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Sus scrofa
UniProt: P08001
Assay: Reversible competitive inhibition of boar spermatozoa acrosin using BzArgOEt as substrate by Dixon plot analysis
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 470.17, ALogP 3.63, HBA 4, HBD 4, PSA 118.2, QED 0.27
Compound (SMILES): N=C(N)c1ccc(OCCCCCOc2ccccc2)cc1
InChIKey: QIDZISRKOLZRFJ-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Sus scrofa
UniProt: P08001
Assay: Reversible competitive inhibition of boar spermatozoa acrosin using BzArgOEt as substrate by Dixon plot analysis
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 298.39, ALogP 3.6, HBA 3, HBD 2, PSA 68.33, QED 0.42
Compound (SMILES): N=C(N)c1ccc(OCCCCCOc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: LDKDXQMFHSGLKV-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Sus scrofa
UniProt: P08001
Assay: Reversible competitive inhibition of boar spermatozoa acrosin using BzArgOEt as substrate by Dixon plot analysis
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 343.38, ALogP 3.51, HBA 5, HBD 2, PSA 111.47, QED 0.23
Compound (SMILES): N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2I)c(I)c1
InChIKey: XSKGQJKVEKGRNA-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Sus scrofa
UniProt: P08001
Assay: Reversible competitive inhibition of boar spermatozoa acrosin using BzArgOEt as substrate by Dixon plot analysis
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 592.22, ALogP 4.09, HBA 4, HBD 4, PSA 118.2, QED 0.14
Compound (SMILES): N=C(N)c1ccc(OCCCCCOc2cccc([N+](=O)[O-])c2)cc1
InChIKey: ARTYOKRXOPQAPY-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Sus scrofa
UniProt: P08001
Assay: Reversible competitive inhibition of boar spermatozoa acrosin using BzArgOEt as substrate by Dixon plot analysis
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 343.38, ALogP 3.51, HBA 5, HBD 2, PSA 111.47, QED 0.23
Compound (SMILES): N=C(N)c1ccc(OCCCCCOc2cccc([N+](=O)[O-])c2)c(I)c1
InChIKey: YBGLYCNUPHICLO-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Sus scrofa
UniProt: P08001
Assay: Reversible competitive inhibition of boar spermatozoa acrosin using BzArgOEt as substrate by Dixon plot analysis
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 469.28, ALogP 4.11, HBA 5, HBD 2, PSA 111.47, QED 0.14
Compound (SMILES): N=C(N)c1cccc(OCCCCCOc2ccc([N+](=O)[O-])cc2)c1
InChIKey: XUQGGXFSVXUKHK-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Sus scrofa
UniProt: P08001
Assay: Reversible competitive inhibition of boar spermatozoa acrosin using BzArgOEt as substrate by Dixon plot analysis
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 343.38, ALogP 3.51, HBA 5, HBD 2, PSA 111.47, QED 0.23
Compound (SMILES): N=C(N)c1cccc(OCCCCCOc2ccc(N)cc2)c1
InChIKey: KNSKWZRGTBIMMP-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Sus scrofa
UniProt: P08001
Assay: Reversible competitive inhibition of boar spermatozoa acrosin using BzArgOEt as substrate by Dixon plot analysis
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 313.4, ALogP 3.18, HBA 4, HBD 3, PSA 94.35, QED 0.29
Compound (SMILES): N=C(N)c1cccc(OCCCCCOc2ccc(C(=N)N)cc2I)c1
InChIKey: UPNRIFRKPXYOPC-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Sus scrofa
UniProt: P08001
Assay: Reversible competitive inhibition of boar spermatozoa acrosin using BzArgOEt as substrate by Dixon plot analysis
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 466.32, ALogP 3.49, HBA 4, HBD 4, PSA 118.2, QED 0.19
Compound (SMILES): N=C(N)c1ccc(OCCCCCCCCOc2ccccc2)cc1
InChIKey: AIXDOLKTSATPBI-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Sus scrofa
UniProt: P08001
Assay: Reversible competitive inhibition of boar spermatozoa acrosin using BzArgOEt as substrate by Dixon plot analysis
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 340.47, ALogP 4.77, HBA 3, HBD 2, PSA 68.33, QED 0.33
Compound (SMILES): N=C(N)c1ccc(OCCCCCCCCOc2ccc(C(=N)N)cc2)cc1
InChIKey: BCLQWSHAVPTCAD-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Sus scrofa
UniProt: P08001
Assay: Reversible competitive inhibition of boar spermatozoa acrosin using BzArgOEt as substrate by Dixon plot analysis
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 382.51, ALogP 4.05, HBA 4, HBD 4, PSA 118.2, QED 0.24
Compound (SMILES): N=C(N)c1ccc(OCCCCCCCCOc2ccc(C(=N)N)cc2I)c(I)c1
InChIKey: AWHFRAHOLOQKIY-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Sus scrofa
UniProt: P08001
Assay: Reversible competitive inhibition of boar spermatozoa acrosin using BzArgOEt as substrate by Dixon plot analysis
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 634.3, ALogP 5.26, HBA 4, HBD 4, PSA 118.2, QED 0.1
Compound (SMILES): N=C(N)c1ccc(OCCCCCCCCCCOc2ccc(C(=N)N)cc2)cc1
InChIKey: MADWRMXDSAGCDJ-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Sus scrofa
UniProt: P08001
Assay: Reversible competitive inhibition of boar spermatozoa acrosin using BzArgOEt as substrate by Dixon plot analysis
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 410.56, ALogP 4.83, HBA 4, HBD 4, PSA 118.2, QED 0.19
Compound (SMILES): N=C(N)c1ccc(OCCCCCCCCCCOc2ccc(C(=N)N)cc2Br)c(Br)c1
InChIKey: RPFSOMGYWMTNHN-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Sus scrofa
UniProt: P08001
Assay: Reversible competitive inhibition of boar spermatozoa acrosin using BzArgOEt as substrate by Dixon plot analysis
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 568.35, ALogP 6.36, HBA 4, HBD 4, PSA 118.2, QED 0.11
Compound (SMILES): N=C(N)c1ccc(OCCCCCCCCCCCCOc2ccc(C(=N)N)cc2)cc1
InChIKey: DTOASLVGGYJNHB-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Sus scrofa
UniProt: P08001
Assay: Reversible competitive inhibition of boar spermatozoa acrosin using BzArgOEt as substrate by Dixon plot analysis
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 438.62, ALogP 5.61, HBA 4, HBD 4, PSA 118.2, QED 0.15
Compound (SMILES): N=C(N)c1ccc(OCCCCCCCCCCCCCCOc2ccc(C(=N)N)cc2)cc1
InChIKey: UZAMQMRZMCQQJE-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Sus scrofa
UniProt: P08001
Assay: Reversible competitive inhibition of boar spermatozoa acrosin using BzArgOEt as substrate by Dixon plot analysis
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 466.67, ALogP 6.39, HBA 4, HBD 4, PSA 118.2, QED 0.11
Compound (SMILES): N=C(N)c1ccc(OCc2cc(COc3ccc(C(=N)N)cc3)cc(COc3ccc(C(=N)N)cc3)c2)cc1
InChIKey: MEXFTCPLIHLBSF-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Sus scrofa
UniProt: P08001
Assay: Reversible competitive inhibition of boar spermatozoa acrosin using BzArgOEt as substrate by Dixon plot analysis
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 522.61, ALogP 4.28, HBA 6, HBD 6, PSA 177.3, QED 0.12
Compound (SMILES): N=C(N)c1ccc(OCc2cc(COc3ccc(C(=N)N)cc3I)cc(COc3ccc(C(=N)N)cc3I)c2)c(I)c1
InChIKey: HRPSIRFRKQZGFE-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Sus scrofa
UniProt: P08001
Assay: Reversible competitive inhibition of boar spermatozoa acrosin using BzArgOEt as substrate by Dixon plot analysis
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 900.3, ALogP 6.09, HBA 6, HBD 6, PSA 177.3, QED 0.06
Compound (SMILES): N=C(N)c1ccc(OCc2cc(COc3ccc(C(=N)N)cc3)cc(COc3ccc([N+](=O)[O-])cc3)c2)cc1
InChIKey: IYUUOLZUJFLIIE-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Sus scrofa
UniProt: P08001
Assay: Reversible competitive inhibition of boar spermatozoa acrosin using BzArgOEt as substrate by Dixon plot analysis
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 525.57, ALogP 4.9, HBA 7, HBD 4, PSA 170.57, QED 0.09
Compound (SMILES): N=C(N)c1ccc(OCc2cc(COc3ccc([N+](=O)[O-])cc3)cc(COc3ccc(C(=N)N)cc3Cl)c2)c(Cl)c1
InChIKey: JMUOVWSZURAOCN-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Sus scrofa
UniProt: P08001
Assay: Reversible competitive inhibition of boar spermatozoa acrosin using BzArgOEt as substrate by Dixon plot analysis
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 594.46, ALogP 6.21, HBA 7, HBD 4, PSA 170.57, QED 0.07
Compound (SMILES): N=C(N)c1cccc(OCc2cc(COc3cccc(C(=N)N)c3)cc(COc3cccc(C(=N)N)c3)c2)c1
InChIKey: LLDOKDCPNKKICR-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Sus scrofa
UniProt: P08001
Assay: Reversible competitive inhibition of boar spermatozoa acrosin using BzArgOEt as substrate by Dixon plot analysis
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 522.61, ALogP 4.28, HBA 6, HBD 6, PSA 177.3, QED 0.12
Compound (SMILES): N=C(N)c1ccc(OCc2cccc(-c3cccc(COc4ccc(C(=N)N)cc4Br)c3)c2)c(Br)c1
InChIKey: OQBUBUCHAKKSKV-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Sus scrofa
UniProt: P08001
Assay: Reversible competitive inhibition of boar spermatozoa acrosin using BzArgOEt as substrate by Dixon plot analysis
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 608.33, ALogP 6.6, HBA 4, HBD 4, PSA 118.2, QED 0.13
Compound (SMILES): Cl.O=C1c2ccccc2CCC1CN1CCCCC1
InChIKey: DVUJZAFUMNITPR-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibition of C-terminal poly-His-tagged Escherichia coli MetAP expressed in Escherichia coli BL21(DE3) incubated for 30 mins before MGMM substrate addition by fluorescence assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 243.35, ALogP 2.92, HBA 2, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): CN(C)CC1CCc2ccccc2C1=O.Cl
InChIKey: KZZFWTKJICTRGU-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibition of C-terminal poly-His-tagged Escherichia coli MetAP expressed in Escherichia coli BL21(DE3) incubated for 30 mins before MGMM substrate addition by fluorescence assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 203.28, ALogP 1.99, HBA 2, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): COC(=O)C[C@H](NC(=O)Nc1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)OC
InChIKey: UCRGOHIYSDFDLY-AWEZNQCLSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibition of Lactobacillus casei ATCC 7469 dihydrofolate reductase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 483.49, ALogP 0.45, HBA 12, HBD 4, PSA 200.57, QED 0.32
Compound (SMILES): COC(=O)CC[C@H](NC(=O)Nc1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)OC
InChIKey: YBQKHHZUUFVONP-HNNXBMFYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibition of Lactobacillus casei ATCC 7469 dihydrofolate reductase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 497.52, ALogP 0.84, HBA 12, HBD 4, PSA 200.57, QED 0.3
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(NC(=O)NC(CC(=O)O)C(=O)O)cc1
InChIKey: PQDTXBOBMMIMKI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibition of Lactobacillus casei ATCC 7469 dihydrofolate reductase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 455.44, ALogP 0.27, HBA 10, HBD 6, PSA 222.57, QED 0.27
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(NC(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: DAOJZAXLOKDWKQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibition of Lactobacillus casei ATCC 7469 dihydrofolate reductase
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 469.46, ALogP 0.66, HBA 10, HBD 6, PSA 222.57, QED 0.25
Compound (SMILES): COC(=O)CCC1NC(=O)N(c2ccc(N(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)C1=O
InChIKey: AQLKDVVRYXBITI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibition of Lactobacillus casei ATCC 7469 dihydrofolate reductase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 465.47, ALogP 0.6, HBA 11, HBD 3, PSA 182.55, QED 0.33
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)C(C)(C)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: UGTRJJZQLVHLJP-HYPKMYQESA-N
Target: Oxytocin-like receptor (SINGLE PROTEIN), Gallus gallus
UniProt: Q5D7U5
Assay: Antagonist activity at oxytocin receptor in conscious chicken assessed as inhibition of oxytocin-induced vaspdepressor response
Measurement: Kd = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 1035.26
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)C(C)(C)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: IZFPNFFNWBZWMG-WKGPCHHNSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at oxytocin receptor (unknown origin) assessed as inhibition of agonist-induced oxytocic response
Measurement: Kd = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 1020.29
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CC(CC)(CC)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: FYKJOWNXDLYKOQ-AXVNUCKNSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at oxytocin receptor (unknown origin) assessed as inhibition of agonist-induced oxytocic response
Measurement: Kd = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 1033.33
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cc(Br)c(O)c(Br)c2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: JKKMBUNJYWLWFV-RQYOXCFFSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Antagonist activity at oxytocin receptor in rat assessed as inhibition of agonist-induced oxytocic response
Measurement: Kd = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 1149.98
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cc(Br)c(O)c(Br)c2)NC(=O)CC(CC)(CC)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: QGGVMUIUYLJJCE-HNBYFKDQSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Antagonist activity at oxytocin receptor in rat assessed as inhibition of agonist-induced oxytocic response
Measurement: Kd = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 1206.09
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)C(C)(C)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: VYJJNCPBSHEQPK-YZRZUMJVSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Antagonist activity at oxytocin receptor in isolated rat uterus assessed as inhibition of oxytocin-induced oxytocic response
Measurement: Kd = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 985.24, ALogP -2.73, HBA 14, HBD 11, PSA 379.3, QED 0.07
Compound (SMILES): COC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)OC
InChIKey: DIQFVFAFHNQUTG-HNNXBMFYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNX1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv DHFR expressed in Escherichia coli BL21(DE3) assessed as reduction in consumption of NADPH using DHF as substrate preincubated for 1 min followed by DHF addition and measured for 2 mins by spectrophotometric method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 482.5, ALogP 0.45, HBA 12, HBD 3, PSA 188.54, QED 0.36
Compound (SMILES): CCOC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)OCC
InChIKey: MZRRIAJJDAPQRO-KRWDZBQOSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNX1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv DHFR expressed in Escherichia coli BL21(DE3) assessed as reduction in consumption of NADPH using DHF as substrate preincubated for 1 min followed by DHF addition and measured for 2 mins by spectrophotometric method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 510.56, ALogP 1.23, HBA 12, HBD 3, PSA 188.54, QED 0.31
Compound (SMILES): N#Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: MAHMBNBBSHVKPJ-XLPZGREQSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Competitive inhibition of thymidylate synthase purified from methotrexate-resistant Lactobacillus casei using 2'-deoxy[5-3H]uridine 5'-phosphate by radioisotope assay
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 333.19, ALogP -1.83, HBA 8, HBD 4, PSA 174.87, QED 0.46
Compound (SMILES): COc1ccccc1C(O)CNC(C)C
InChIKey: RLJUZSQHQRIUSG-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Antagonist activity at beta1 adrenoceptor in guinea pig atrium assessed as inhibition of isoproterenol-induced response after 20 mins
Measurement: Kd = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 209.29, ALogP 1.73, HBA 3, HBD 2, PSA 41.49, QED 0.78
Compound (SMILES): CC(C)NCC(O)c1ccc(Br)cc1
InChIKey: SLAJIRWOQJXNHK-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Antagonist activity at beta2 adrenoceptor in guinea pig trachea assessed as inhibition of isoproterenol-induced response after 20 mins
Measurement: Kd = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 258.16, ALogP 2.48, HBA 2, HBD 2, PSA 32.26, QED 0.87
Compound (SMILES): COc1cc(Br)ccc1C(O)CNC(C)C.Cl
InChIKey: LGEKVENERQVGLW-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Antagonist activity at beta2 adrenoceptor in guinea pig trachea assessed as inhibition of isoproterenol-induced response after 20 mins
Measurement: Kd = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 288.18, ALogP 2.49, HBA 3, HBD 2, PSA 41.49, QED 0.87
Compound (SMILES): CC(C)NCC(O)c1cccc(Br)c1
InChIKey: IGZMHVKSWKYTBR-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Antagonist activity at beta2 adrenoceptor in guinea pig trachea assessed as inhibition of isoproterenol-induced response after 20 mins
Measurement: Kd = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 258.16, ALogP 2.48, HBA 2, HBD 2, PSA 32.26, QED 0.87
Compound (SMILES): COc1ccc(Br)cc1C(O)CNC(C)C.Cl
InChIKey: ACEOROZUSOAKFS-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Antagonist activity at beta1 adrenoceptor in guinea pig atrium assessed as inhibition of isoproterenol-induced response after 20 mins
Measurement: Kd = 1479.11 nM (pChEMBL 5.829999923706055)
Descriptors: MW 288.18, ALogP 2.49, HBA 3, HBD 2, PSA 41.49, QED 0.87
Compound (SMILES): Cc1ccc(C(O)CNC(C)C)cc1
InChIKey: PFKFCGHAGOLFNW-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Antagonist activity at beta2 adrenoceptor in guinea pig trachea assessed as inhibition of isoproterenol-induced response after 20 mins
Measurement: Kd = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 193.29, ALogP 2.03, HBA 2, HBD 2, PSA 32.26, QED 0.77
Compound (SMILES): COc1cc(C)ccc1C(O)CNC(C)C.Cl
InChIKey: UIOMCCPHBSHWJU-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Antagonist activity at beta2 adrenoceptor in guinea pig trachea assessed as inhibition of isoproterenol-induced response after 20 mins
Measurement: Kd = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 223.32, ALogP 2.04, HBA 3, HBD 2, PSA 41.49, QED 0.8
Compound (SMILES): Cc1cccc(C(O)CNC(C)C)c1
InChIKey: VHPYXWIPYRLYSB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Antagonist activity at beta2 adrenoceptor in guinea pig trachea assessed as inhibition of isoproterenol-induced response after 20 mins
Measurement: Kd = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 193.29, ALogP 2.03, HBA 2, HBD 2, PSA 32.26, QED 0.77
Compound (SMILES): COc1ccc(C)cc1C(O)CNC(C)C.Cl
InChIKey: BYUGJUSIQJQBOR-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Antagonist activity at beta1 adrenoceptor in guinea pig atrium assessed as inhibition of isoproterenol-induced response after 20 mins
Measurement: Kd = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 223.32, ALogP 2.04, HBA 3, HBD 2, PSA 41.49, QED 0.8
Compound (SMILES): CC(=O)NCc1cc(=O)c(O)co1
InChIKey: YQYQLORQYJZUGW-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 183.16, ALogP -0.02, HBA 4, HBD 2, PSA 79.54, QED 0.67
Compound (SMILES): CN(C)Cc1cc(=O)c(O)co1
InChIKey: AKPZVDDAEVBYSZ-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 169.18, ALogP 0.41, HBA 4, HBD 1, PSA 53.68, QED 0.7