lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(F)cc1C(=O)N1CCN(c2ccc(C(=O)NCCC3CC3)nn2)CC1
InChIKey: AHZBLQTUNBWBJD-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water after 20 hrs by scintillation counting analysis
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 427.48, ALogP 2.12, HBA 6, HBD 1, PSA 87.66, QED 0.73
Compound (SMILES): O=C(NCCC1CC1)c1ccc(N2CCN(C(=O)c3cc(Cl)ccc3C(F)(F)F)CC2)nn1
InChIKey: XRUGFRWMDURAFZ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [14C]-stearate substrate assessed as decreased production of [14C]-oleic acid after 24 hrs
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 481.91, ALogP 3.64, HBA 5, HBD 1, PSA 78.43, QED 0.68
Compound (SMILES): Cc1ccc(C)c(C(=O)N2CCN(c3ccc(C(=O)NCCC4CC4)nn3)CC2)c1
InChIKey: KOCLPXHENKOLAS-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water after 20 hrs by scintillation counting analysis
Measurement: IC50 = 942 nM (pChEMBL 6.03000020980835)
Descriptors: MW 407.52, ALogP 2.59, HBA 5, HBD 1, PSA 78.43, QED 0.8
Compound (SMILES): O=C(NCCC1CC1)c1ccc(N2CCN(C(=O)c3cc(F)ccc3F)CC2)nn1
InChIKey: JTBDXEGRUZRAST-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water after 20 hrs by scintillation counting analysis
Measurement: IC50 = 3114 nM (pChEMBL 5.510000228881836)
Descriptors: MW 415.44, ALogP 2.25, HBA 5, HBD 1, PSA 78.43, QED 0.78
Compound (SMILES): O=C(NCCC1CC1)c1ccc(N2CCN(C(=O)c3cc(Cl)ccc3Cl)CC2)nn1
InChIKey: UPRHRDVCISBLNY-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [14C]-stearate substrate assessed as decreased production of [14C]-oleic acid after 24 hrs
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 448.35, ALogP 3.28, HBA 5, HBD 1, PSA 78.43, QED 0.73
Compound (SMILES): O=C(NCCC1CC1)c1ccc(N2CCN(C(=O)c3cc(C(F)(F)F)ccc3C(F)(F)F)CC2)nn1
InChIKey: MLKLPMJRLUEDSF-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water after 20 hrs by scintillation counting analysis
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 515.46, ALogP 4.01, HBA 5, HBD 1, PSA 78.43, QED 0.59
Compound (SMILES): O=C(NCCC1CC1)c1ccc(N2CCN(C(=O)c3cccc(F)c3C(F)(F)F)CC2)nn1
InChIKey: AHPITNKHMUCYLX-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [14C]-stearate substrate assessed as decreased production of [14C]-oleic acid after 24 hrs
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 465.45, ALogP 3.13, HBA 5, HBD 1, PSA 78.43, QED 0.66
Compound (SMILES): CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(N(C)C)cc3)c2n1
InChIKey: VMHMBWRBJAJUMB-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells by NFkappaB SEAP reporter gene assay
Measurement: EC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 355.45, ALogP 2.03, HBA 7, HBD 3, PSA 104.86, QED 0.56
Compound (SMILES): CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(N4CCCCC4)cc3)c2n1
InChIKey: MQQCZJHRYCOPSC-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells by NFkappaB SEAP reporter gene assay
Measurement: EC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 395.51, ALogP 2.95, HBA 7, HBD 3, PSA 104.86, QED 0.53
Compound (SMILES): CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(N4CCOCC4)cc3)c2n1
InChIKey: COMQXCCFYDDEER-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells by NFkappaB SEAP reporter gene assay
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 397.48, ALogP 1.8, HBA 8, HBD 3, PSA 114.09, QED 0.52
Compound (SMILES): CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(N4CCN(C)CC4)cc3)c2n1
InChIKey: GGPFOIAPLXDEAO-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells by NFkappaB SEAP reporter gene assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 410.53, ALogP 1.71, HBA 8, HBD 3, PSA 108.1, QED 0.51
Compound (SMILES): CCCCNc1nc(N)c2[nH]c(=O)n(Cc3cccc(N4CCCCC4)c3)c2n1
InChIKey: URCZUGVWFOOLTP-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells by NFkappaB SEAP reporter gene assay
Measurement: EC50 = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 395.51, ALogP 2.95, HBA 7, HBD 3, PSA 104.86, QED 0.53
Compound (SMILES): CCCCNc1nc(N)c2[nH]c(=O)n(Cc3cccc(N4CCN(C)CC4)c3)c2n1
InChIKey: VBLOHZGMOPXVBG-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells by NFkappaB SEAP reporter gene assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 410.53, ALogP 1.71, HBA 8, HBD 3, PSA 108.1, QED 0.51
Compound (SMILES): CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(OCCN(C)C)nc3)c2n1
InChIKey: SSZHESNDOMBSRV-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at mouse TLR7
Measurement: EC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 400.49, ALogP 1.3, HBA 9, HBD 3, PSA 126.98, QED 0.43
Compound (SMILES): CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(OCCCN(C)C)nc3)c2n1
InChIKey: ACRFYXBXIOQJSA-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells by NFkappaB SEAP reporter gene assay
Measurement: EC50 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 414.51, ALogP 1.69, HBA 9, HBD 3, PSA 126.98, QED 0.4
Compound (SMILES): CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(OCCCCN(C)C)nc3)c2n1
InChIKey: ACVUGGBXFAOEDQ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells by NFkappaB SEAP reporter gene assay
Measurement: EC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 428.54, ALogP 2.08, HBA 9, HBD 3, PSA 126.98, QED 0.37
Compound (SMILES): CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(OCCNC)nc3)c2n1
InChIKey: YWUQGJUAXOGFOV-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells by NFkappaB SEAP reporter gene assay
Measurement: EC50 = 165.7 nM (pChEMBL 6.78000020980835)
Descriptors: MW 386.46, ALogP 0.96, HBA 9, HBD 4, PSA 135.77, QED 0.38
Compound (SMILES): CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(OCCN4CCOCC4)nc3)c2n1
InChIKey: UTIYHCHOYXTXAM-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells by NFkappaB SEAP reporter gene assay
Measurement: EC50 = 50.2 nM (pChEMBL 7.300000190734863)
Descriptors: MW 442.52, ALogP 1.07, HBA 10, HBD 3, PSA 136.21, QED 0.39
Compound (SMILES): CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(N(C)CCCN(C)C)nc3)c2n1
InChIKey: CFZNMAOKNBSNFB-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells by NFkappaB SEAP reporter gene assay
Measurement: EC50 = 72.8 nM (pChEMBL 7.139999866485596)
Descriptors: MW 427.56, ALogP 1.75, HBA 9, HBD 3, PSA 120.99, QED 0.4
Compound (SMILES): CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(N4CCC(N(C)C)CC4)nc3)c2n1
InChIKey: JCXFUFGKTZEQLI-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells by NFkappaB SEAP reporter gene assay
Measurement: EC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 439.57, ALogP 1.89, HBA 9, HBD 3, PSA 120.99, QED 0.46
Compound (SMILES): CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(N4CCC(N(C)C)C4)nc3)c2n1
InChIKey: CBHXWFSOBALHGF-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells by NFkappaB SEAP reporter gene assay
Measurement: EC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 425.54, ALogP 1.5, HBA 9, HBD 3, PSA 120.99, QED 0.46
Compound (SMILES): CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(N4CCN(C)CC4)nc3)c2n1
InChIKey: HZIRXOVNKABCQD-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells by NFkappaB SEAP reporter gene assay
Measurement: EC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 411.51, ALogP 1.11, HBA 9, HBD 3, PSA 120.99, QED 0.49
Compound (SMILES): CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(N4CCNCC4)nc3)c2n1
InChIKey: RYSDMBBJASPMTK-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells by NFkappaB SEAP reporter gene assay
Measurement: EC50 = 48.5 nM (pChEMBL 7.309999942779541)
Descriptors: MW 397.49, ALogP 0.77, HBA 9, HBD 4, PSA 129.78, QED 0.43
Compound (SMILES): CC[C@@H]1C[C@@H]2[C@@H](CC[C@@]3(S(=O)(=O)c4ccc(C#N)cc4)C4=C(OC[C@@H]23)C(F)(F)C=CC4=O)NS1(=O)=O
InChIKey: UTKNCPXIXJKKPY-INEWRBNHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-42 production
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 538.59, ALogP 2.63, HBA 7, HBD 1, PSA 130.4, QED 0.63
Compound (SMILES): CC[C@@H]1C[C@@H]2[C@@H](CC[C@@]3(S(=O)(=O)c4ccc(C#N)cc4)c4c(F)ccc(F)c4OC[C@@H]23)NS1(=O)=O
InChIKey: PUMIRGMFFVZSOY-QOJWIFNCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-42 production
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 522.6, ALogP 3.39, HBA 6, HBD 1, PSA 113.33, QED 0.66
Compound (SMILES): CC[C@@H]1C[C@@H]2[C@@H](CC[C@@]3(S(=O)(=O)c4ccc(C(F)(F)F)cc4)C4=C(OC[C@@H]23)C(F)(F)C=CC4=O)NS1(=O)=O
InChIKey: OPSGVFWFNWOKAY-RSQVHZFPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-42 production
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 581.58, ALogP 3.77, HBA 6, HBD 1, PSA 106.61, QED 0.55
Compound (SMILES): O=C1C=CC(F)(F)C2=C1[C@]1(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC[C@@H](NS(=O)(=O)C3CC3)C[C@@H]1CO2
InChIKey: FXSNUTOVDYGLNG-PZPWOCDFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-42 production
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 567.55, ALogP 3.53, HBA 6, HBD 1, PSA 106.61, QED 0.55
Compound (SMILES): O=S(=O)(NC[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@H]2C1)C1CC1
InChIKey: QFKNPNBHMYPRLJ-SWHMAYCHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-42 production
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 565.58, ALogP 4.54, HBA 5, HBD 1, PSA 89.54, QED 0.52
Compound (SMILES): O=C1C=CC(F)(F)C2=C1[C@]1(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CCC[C@@H](CNS(=O)(=O)C(F)(F)F)[C@@H]1CO2
InChIKey: ZJQQIWPRJMXYQZ-ODYMNIRHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-42 production
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 609.51, ALogP 4.13, HBA 6, HBD 1, PSA 106.61, QED 0.5
Compound (SMILES): CS(=O)(=O)CC[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C3=C(OC[C@@H]12)C(F)(F)C=CC3=O
InChIKey: RGRUYCOTOBGFGW-LFRPXUGBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-42 production
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 554.56, ALogP 4.13, HBA 6, HBD 0, PSA 94.58, QED 0.51
Compound (SMILES): CS(=O)(=O)CC[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: KCCOATMDUQWJPX-JKXTWKSPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-42 production
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 538.56, ALogP 4.9, HBA 5, HBD 0, PSA 77.51, QED 0.51
Compound (SMILES): CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(C#N)cc3)C3=C(OC[C@@H]12)C(F)(F)C=CC3=O
InChIKey: ZEUUJHBHDGAHNI-MDKPJZGXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-42 production
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 513.54, ALogP 1.97, HBA 8, HBD 0, PSA 127.6, QED 0.58
Compound (SMILES): CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C3=C(OC[C@@H]12)C(F)(F)C=CC3=O
InChIKey: IGLFNXVWTXJYRG-KNBMTAEXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-42 production
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 556.53, ALogP 3.12, HBA 7, HBD 0, PSA 103.81, QED 0.51
Compound (SMILES): CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)C3=C(OC[C@@H]12)C(F)(F)C=CC3=O
InChIKey: SXTJGJFKTKXPMX-KNBMTAEXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-42 production
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 522.98, ALogP 2.75, HBA 7, HBD 0, PSA 103.81, QED 0.59
Compound (SMILES): N#Cc1cnc(N2CCC3(CC2)CCN(Cc2cccc(C(F)(F)F)c2)c2ccccc2O3)s1
InChIKey: SXXCTLCXNYGFRR-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1 by rat microsomal assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 484.55, ALogP 5.86, HBA 6, HBD 0, PSA 52.39, QED 0.47
Compound (SMILES): O=C(O)c1cnc(N2CCC3(CC2)CCN(Cc2cccc(C(F)(F)F)c2)c2ccccc2O3)s1
InChIKey: DTYMFBGMFULUJF-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1 by rat microsomal assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 503.55, ALogP 5.69, HBA 6, HBD 1, PSA 65.9, QED 0.49
Compound (SMILES): CNC(=O)c1cnc(N2CCC3(CC2)CCN(Cc2cccc(C(F)(F)F)c2)c2ccccc2O3)s1
InChIKey: OUNPQMQMRCEGEN-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1 by rat microsomal assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 516.59, ALogP 5.35, HBA 6, HBD 1, PSA 57.7, QED 0.51
Compound (SMILES): NCc1cnn(O)c1
InChIKey: SGFQVPARKZCZOT-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit rho-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24046
Assay: Agonist activity at human GABAA rho1 receptor expressed in HEK293 cells by patch clamp electrophysiology assay
Measurement: EC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 113.12, ALogP -0.42, HBA 4, HBD 2, PSA 64.07, QED 0.49
Compound (SMILES): NCc1cnn(O)c1Cl
InChIKey: XLQSRTOHPZFYPV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Agonist activity at human GABAA alpha1beta2gamma2S receptor expressed in HEK293 cells by patch clamp electrophysiology assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 147.56, ALogP 0.23, HBA 4, HBD 2, PSA 64.07, QED 0.56
Compound (SMILES): NCc1cnn(O)c1Br
InChIKey: OCYMDCZUBPZMRQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Agonist activity at human GABAA alpha1beta2gamma2S receptor expressed in HEK293 cells by patch clamp electrophysiology assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 192.02, ALogP 0.34, HBA 4, HBD 2, PSA 64.07, QED 0.63
Compound (SMILES): Cc1c(CN)cnn1O
InChIKey: LBQXYBCBPVSOGJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Agonist activity at human GABAA alpha1beta2gamma2S receptor expressed in HEK293 cells by patch clamp electrophysiology assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 127.15, ALogP -0.11, HBA 4, HBD 2, PSA 64.07, QED 0.52
Compound (SMILES): C[C@@H]1CN2CC(=O)Nc3ccc(cc3)C[C@@H](C(=O)NCc3ccc(C(=N)N)cc3)NC(=O)[C@H](NS(=O)(=O)Cc3ccccc3)Cc3ccc(cc3)NC(=O)CN1C[C@@H]2C.O=C(O)C(F)(F)F
InChIKey: ILXNFZFJPGWGAV-NSDLUCIFSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: Inhibition of pig trypsin using CH3SO2-D-Cha-Gly-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis
Measurement: Ki = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 822, ALogP 2.33, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): C[C@H]1CN2CC(=O)Nc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N[C@H](C(=O)NCc3ccc(C(=N)N)cc3)Cc3ccc(cc3)NC(=O)CN1C[C@@H]2C.O=C(O)C(F)(F)F
InChIKey: ILXNFZFJPGWGAV-YBMCEFHMSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: Inhibition of pig trypsin using CH3SO2-D-Cha-Gly-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 822, ALogP 2.33, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CN3CCN(CC3)CC(=O)NCc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1.O=C(O)C(F)(F)F
InChIKey: AGWPISFQDMJINO-CZZGGHMTSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: Inhibition of pig trypsin using CH3SO2-D-Cha-Gly-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis
Measurement: Ki = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 807.98, ALogP 1.23, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CN3CCCN(CC3)CC(=O)NCc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1.O=C(O)C(F)(F)F
InChIKey: PAIBNCBSDJSBKP-FYGBZDAYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: Inhibition of pig trypsin using CH3SO2-D-Cha-Gly-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis
Measurement: Ki = 41.7 nM (pChEMBL 7.380000114440918)
Descriptors: MW 822, ALogP 1.62, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): C[C@H]1CN2CC(=O)Nc3ccc(cc3)C[C@@H](C(=O)NCc3ccc(C(=N)N)cc3)NC(=O)[C@H](NS(=O)(=O)Cc3ccccc3)Cc3ccc(cc3)CNC(=O)CN1C[C@@H]2C.O=C(O)C(F)(F)F
InChIKey: ULKLAIIVICWYFS-YXKZONPNSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: Inhibition of pig trypsin using CH3SO2-D-Cha-Gly-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 836.03, ALogP 2.01, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CN3CCN(CC3)CC(=O)Nc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1.O=C(O)C(F)(F)F
InChIKey: WMLLWXCYJMFXSU-LTJSBYPUSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19 expressed in Trichoplusia ni BTI-TN-5B1-4 cells preincubated for 15 mins measured after 45 mins by spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 793.95, ALogP 1.55, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3cccc(c3)NC(=O)CN3CCN(CC3)CC(=O)Nc3cccc(c3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1.O=C(O)C(F)(F)F
InChIKey: XBLBJCJDIRIFMO-LTJSBYPUSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: Inhibition of pig trypsin using CH3SO2-D-Cha-Gly-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 793.95, ALogP 1.55, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3cccc(c3)NC(=O)CN3CCN(CC3)CC(=O)Nc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1.O=C(O)C(F)(F)F
InChIKey: AUCAZZWPUGEUHN-LTJSBYPUSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: Inhibition of pig trypsin using CH3SO2-D-Cha-Gly-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis
Measurement: Ki = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 793.95, ALogP 1.55, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CN3CCN(CC3)CC(=O)Nc3cccc(c3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1.O=C(O)C(F)(F)F
InChIKey: OSLGPDHWDMEVAV-LTJSBYPUSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: Inhibition of pig trypsin using CH3SO2-D-Cha-Gly-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 793.95, ALogP 1.55, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CCN3CCN(CCC(=O)Nc4ccc(cc4)C[C@@H](NS(=O)(=O)Cc4ccccc4)C(=O)N2)CC3)cc1.O=C(O)C(F)(F)F
InChIKey: RPXSHXJWFUDNDF-FYGBZDAYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19 expressed in Trichoplusia ni BTI-TN-5B1-4 cells preincubated for 15 mins measured after 45 mins by spectrofluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 822, ALogP 2.33, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3cccc(c3)NC(=O)CCN3CCN(CCC(=O)Nc4ccc(cc4)C[C@@H](NS(=O)(=O)Cc4ccccc4)C(=O)N2)CC3)cc1.O=C(O)C(F)(F)F
InChIKey: PKFMLTOTRJKTIB-FYGBZDAYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: Inhibition of pig trypsin using CH3SO2-D-Cha-Gly-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis
Measurement: Ki = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 822, ALogP 2.33, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CCN3CCN(CCC(=O)Nc4cccc(c4)C[C@@H](NS(=O)(=O)Cc4ccccc4)C(=O)N2)CC3)cc1.O=C(O)C(F)(F)F
InChIKey: YPEBQDSZJKJSGR-FYGBZDAYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: Inhibition of pig trypsin using CH3SO2-D-Cha-Gly-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 822, ALogP 2.33, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CN3CCCN(CC3)CC(=O)Nc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1.O=C(O)C(F)(F)F
InChIKey: OHHHKFISAUMLDW-CZZGGHMTSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: Inhibition of pig trypsin using CH3SO2-D-Cha-Gly-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 807.98, ALogP 1.94, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CCN3CCCN(CCC(=O)Nc4ccc(cc4)C[C@@H](NS(=O)(=O)Cc4ccccc4)C(=O)N2)CC3)cc1.O=C(O)C(F)(F)F
InChIKey: WZYRCJJNQVDXMC-MAVUKPMZSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: Inhibition of pig trypsin using CH3SO2-D-Cha-Gly-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 836.03, ALogP 2.72, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): CC(=O)c1ccccc1C#Cc1ccc(CCC(=O)O)cc1
InChIKey: ZOXPBDVUXQZFJD-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 assessed as calcium mobilization measured for 50 intervals of 0.4 secs by microplate reader analysis
Measurement: EC50 = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 292.33, ALogP 3.31, HBA 2, HBD 1, PSA 54.37, QED 0.69
Compound (SMILES): O=C(O)CCc1ccc(C#Cc2ccccc2CO)cc1
InChIKey: BGYHRAMMUCXREZ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 assessed as calcium mobilization measured for 50 intervals of 0.4 secs by microplate reader analysis
Measurement: EC50 = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 280.32, ALogP 2.6, HBA 2, HBD 2, PSA 57.53, QED 0.85
Compound (SMILES): O=C(O)CCc1ccc(C#Cc2ccccc2CCO)cc1
InChIKey: RUXGNTWWKFOXFD-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 assessed as calcium mobilization measured for 50 intervals of 0.4 secs by microplate reader analysis
Measurement: EC50 = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 294.35, ALogP 2.64, HBA 2, HBD 2, PSA 57.53, QED 0.83
Compound (SMILES): COCc1ccccc1C#Cc1ccc(CCC(=O)O)cc1
InChIKey: DBVOABRZGMEPAH-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 assessed as calcium mobilization measured for 50 intervals of 0.4 secs by microplate reader analysis
Measurement: EC50 = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 294.35, ALogP 3.25, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): COCc1cccc(C#Cc2ccc(CCC(=O)O)cc2)c1
InChIKey: VZDCITJDLMKGDH-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 assessed as calcium mobilization measured for 50 intervals of 0.4 secs by microplate reader analysis
Measurement: EC50 = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 294.35, ALogP 3.25, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): CS(=O)(=O)CCCOc1cccc(C#Cc2ccc(CCC(=O)O)cc2)c1
InChIKey: FEJUPJLJCPMMPD-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 assessed as calcium mobilization measured for 50 intervals of 0.4 secs by microplate reader analysis
Measurement: EC50 = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 386.47, ALogP 2.92, HBA 4, HBD 1, PSA 80.67, QED 0.56
Compound (SMILES): CS(=O)(=O)CCCCOc1cccc(C#Cc2ccc(CCC(=O)O)cc2)c1
InChIKey: SIANQIVMAWIQFN-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 assessed as calcium mobilization measured for 50 intervals of 0.4 secs by microplate reader analysis
Measurement: EC50 = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 400.5, ALogP 3.31, HBA 4, HBD 1, PSA 80.67, QED 0.52
Compound (SMILES): Cc1ccc(C#N)c(C#Cc2ccc(CCC(=O)O)cc2)c1
InChIKey: HFVAAKVWHZRPIK-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 assessed as calcium mobilization measured for 50 intervals of 0.4 secs by microplate reader analysis
Measurement: EC50 = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 289.33, ALogP 3.28, HBA 2, HBD 1, PSA 61.09, QED 0.88
Compound (SMILES): Cc1ccc(C#N)cc1C#Cc1ccc(CCC(=O)O)cc1
InChIKey: CFTAXOJAPNAVID-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 assessed as calcium mobilization measured for 50 intervals of 0.4 secs by microplate reader analysis
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 289.33, ALogP 3.28, HBA 2, HBD 1, PSA 61.09, QED 0.88
Compound (SMILES): Cn1nc(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2c1=O
InChIKey: MSDHPXMJBFNHHF-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay in presence of 0.05% BSA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 395.77, ALogP 3.79, HBA 4, HBD 1, PSA 63.99, QED 0.73
Compound (SMILES): Cn1nc(CC(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)c2ccccc2c1=O
InChIKey: BQEJPHGJMHASAD-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay in presence of 0.05% BSA
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 386.33, ALogP 3.01, HBA 5, HBD 1, PSA 87.78, QED 0.75
Compound (SMILES): Cn1nc(CC(=O)Nc2ccc(C#N)c(Cl)c2)c2ccccc2c1=O
InChIKey: VMXCTESHKUHUGJ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay in presence of 0.05% BSA
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 352.78, ALogP 2.64, HBA 5, HBD 1, PSA 87.78, QED 0.78
Compound (SMILES): Cn1nc(CC(=O)Nc2ccc(F)c(C(F)(F)F)c2)c2ccccc2c1=O
InChIKey: UFTIEOIFTSURBN-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay in presence of 0.05% BSA
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 379.31, ALogP 3.27, HBA 4, HBD 1, PSA 63.99, QED 0.71
Compound (SMILES): COc1ccc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1C(F)(F)F
InChIKey: STJYEWPPXHZJLU-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 391.35, ALogP 3.14, HBA 5, HBD 1, PSA 73.22, QED 0.74
Compound (SMILES): Cn1nc(CC(=O)Nc2ccc(N)c(C(F)(F)F)c2)c2ccccc2c1=O
InChIKey: LFLJXRJBUXHCMS-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 376.34, ALogP 2.72, HBA 5, HBD 2, PSA 90.01, QED 0.69
Compound (SMILES): Cn1nc(CC(=O)Nc2ccc(Cl)c(F)c2)c2ccccc2c1=O
InChIKey: INMIPHZIAWGHGE-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay in presence of 0.05% BSA
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 345.76, ALogP 2.91, HBA 4, HBD 1, PSA 63.99, QED 0.79
Compound (SMILES): Cc1cc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)ccc1Cl
InChIKey: JPTUPRPBQCUKMJ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay in presence of 0.05% BSA
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 341.8, ALogP 3.08, HBA 4, HBD 1, PSA 63.99, QED 0.8
Compound (SMILES): Cc1cc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)ccc1Br
InChIKey: MXQAXHRALMJEPB-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay in presence of 0.05% BSA
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 386.25, ALogP 3.19, HBA 4, HBD 1, PSA 63.99, QED 0.75
Compound (SMILES): Cc1cc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)ccc1C#N
InChIKey: CEPAJPMUOJNHKP-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay in presence of 0.05% BSA
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 332.36, ALogP 2.29, HBA 5, HBD 1, PSA 87.78, QED 0.8
Compound (SMILES): COc1cc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)ccc1Cl
InChIKey: QPMLJENOPRBTQL-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay in presence of 0.05% BSA
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 357.8, ALogP 2.78, HBA 5, HBD 1, PSA 73.22, QED 0.78
Compound (SMILES): Cn1nc(CC(=O)Nc2ccc(C#N)c(C#N)c2)c2ccccc2c1=O
InChIKey: IQBIDNGKFOCLAJ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay in presence of 0.05% BSA
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 343.35, ALogP 1.86, HBA 6, HBD 1, PSA 111.57, QED 0.78
Compound (SMILES): Cn1nc(CC(=O)Nc2ccc(Cl)cc2C(F)(F)F)c2ccccc2c1=O
InChIKey: ITPNOODNTKSDGX-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 395.77, ALogP 3.79, HBA 4, HBD 1, PSA 63.99, QED 0.73
Compound (SMILES): Cn1nc(CC(=O)Nc2ccc(Br)cc2C(F)(F)F)c2ccccc2c1=O
InChIKey: VHMSEXLYOKIUQW-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 440.22, ALogP 3.9, HBA 4, HBD 1, PSA 63.99, QED 0.67
Compound (SMILES): Cn1nc(CC(=O)Nc2ccc(Br)cc2F)c2ccccc2c1=O
InChIKey: UCCIQBGPJWNASB-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay in presence of 0.05% BSA
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 390.21, ALogP 3.02, HBA 4, HBD 1, PSA 63.99, QED 0.75
Compound (SMILES): Cn1nc(CC(=O)Nc2ccc(Br)cc2Br)c2ccccc2c1=O
InChIKey: KISBDYFKVSRJFF-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 451.12, ALogP 3.64, HBA 4, HBD 1, PSA 63.99, QED 0.66
Compound (SMILES): Cn1nc(CC(=O)Nc2ccc(Cl)cc2Cl)c2ccccc2c1=O
InChIKey: UYNLXFAECAIUCV-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 362.22, ALogP 3.42, HBA 4, HBD 1, PSA 63.99, QED 0.78
Compound (SMILES): Cn1nc(CC(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2c1=O
InChIKey: UKVVJERWHHSOEL-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 362.22, ALogP 3.42, HBA 4, HBD 1, PSA 63.99, QED 0.78
Compound (SMILES): Cn1nc(CC(=O)Nc2cc(Cl)c(Cl)c(Cl)c2)c2ccccc2c1=O
InChIKey: AXXWVZLXLSZFCV-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 396.66, ALogP 4.07, HBA 4, HBD 1, PSA 63.99, QED 0.68
Compound (SMILES): Cn1nc(CC(=O)Nc2cc(F)c(F)c(F)c2)c2ccccc2c1=O
InChIKey: DMJUSVKJSYCIEF-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 347.3, ALogP 2.53, HBA 4, HBD 1, PSA 63.99, QED 0.74
Compound (SMILES): Cn1nc(CC(=O)Nc2ccc3ccccc3c2)c2ccccc2c1=O
InChIKey: MAGPQVJKIDOPJY-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay in presence of 0.05% BSA
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 343.39, ALogP 3.27, HBA 4, HBD 1, PSA 63.99, QED 0.62
Compound (SMILES): O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: WVQGJRHIBMEEFC-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay in presence of 0.05% BSA
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 381.74, ALogP 3.78, HBA 3, HBD 2, PSA 74.85, QED 0.72
Compound (SMILES): O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1ccc(Br)c(C(F)(F)F)c1
InChIKey: FSRJJERAIVKGBW-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay in presence of 0.05% BSA
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 426.19, ALogP 3.89, HBA 3, HBD 2, PSA 74.85, QED 0.67
Compound (SMILES): Cn1nc(CC(=O)Nc2ccc3occc3c2)c2ccccc2c1=O
InChIKey: LYZMGGVCLGYJNI-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay in presence of 0.05% BSA
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 333.35, ALogP 2.86, HBA 5, HBD 1, PSA 77.13, QED 0.63
Compound (SMILES): Cn1nc(CC(=O)Nc2ccc3ocnc3c2)c2ccccc2c1=O
InChIKey: ZPQKLIJMZOEFEF-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 334.34, ALogP 2.26, HBA 6, HBD 1, PSA 90.02, QED 0.62
Compound (SMILES): Cc1cc2cc(NC(=O)Cc3nn(C)c(=O)c4ccccc34)ccc2o1
InChIKey: NKRLAJDUGUSQAW-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay in presence of 0.05% BSA
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 347.37, ALogP 3.17, HBA 5, HBD 1, PSA 77.13, QED 0.62
Compound (SMILES): Cn1nc(CC(=O)Nc2ccc3oc4c(c3c2)CCCC4)c2ccccc2c1=O
InChIKey: GMQDVIPGHXODOQ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay in presence of 0.05% BSA
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 387.44, ALogP 3.74, HBA 5, HBD 1, PSA 77.13, QED 0.58
Compound (SMILES): Cn1nc(CC(=O)Nc2ccc3oc4ccccc4c3c2)c2ccccc2c1=O
InChIKey: UTNLLWWRCUCXIN-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay in presence of 0.05% BSA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 383.41, ALogP 4.01, HBA 5, HBD 1, PSA 77.13, QED 0.51
Compound (SMILES): Cn1nc(CC(=O)Nc2ccc3c(c2)oc2ccccc23)c2ccccc2c1=O
InChIKey: LMLPQQLHKGGSAW-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 383.41, ALogP 4.01, HBA 5, HBD 1, PSA 77.13, QED 0.51
Compound (SMILES): Cn1nc(CC(=O)Nc2ccc3[nH]c4ccccc4c3c2)c2ccccc2c1=O
InChIKey: USWYPQNHQBOILE-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 382.42, ALogP 3.75, HBA 4, HBD 2, PSA 79.78, QED 0.5
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)Cc3nn(C)c(=O)c4ccccc34)ccc21
InChIKey: VYAJKNMRIBBZGG-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 410.48, ALogP 4.24, HBA 5, HBD 1, PSA 68.92, QED 0.48
Compound (SMILES): Nn1c(SSC2CCCCC2)nnc1-c1ccccc1
InChIKey: TXEAUHIEXKQBEH-UHFFFAOYSA-N
Target: Thioredoxin (SINGLE PROTEIN), Homo sapiens
UniProt: P10599
Assay: Inhibition of human recombinant thioredoxin-mediated TG2 activation expressed in T84 cells assessed as blockade of 5-biotinamidopentylamine incorporation after 3 hrs by fluorescence microscopic analysis
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 306.46, ALogP 3.73, HBA 6, HBD 1, PSA 56.73, QED 0.69
Compound (SMILES): c1ccc(-c2cnc(SSC3CCCCC3)[nH]2)cc1
InChIKey: YZUUEDUONFXARK-UHFFFAOYSA-N
Target: Thioredoxin (SINGLE PROTEIN), Homo sapiens
UniProt: P10599
Assay: Inhibition of human recombinant thioredoxin-mediated TG2 activation expressed in T84 cells assessed as blockade of 5-biotinamidopentylamine incorporation after 3 hrs by fluorescence microscopic analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 290.46, ALogP 5.15, HBA 3, HBD 1, PSA 28.68, QED 0.79
Compound (SMILES): Nc1nc(O)c2[nH]c(SSC3CCCCC3)nc2n1
InChIKey: UPPJQVDWNHBZEY-UHFFFAOYSA-N
Target: Thioredoxin (SINGLE PROTEIN), Homo sapiens
UniProt: P10599
Assay: Inhibition of human recombinant thioredoxin-mediated TG2 activation expressed in T84 cells assessed as blockade of 5-biotinamidopentylamine incorporation after 3 hrs by fluorescence microscopic analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 297.41, ALogP 2.71, HBA 7, HBD 3, PSA 100.71, QED 0.75
Compound (SMILES): O=C(c1ccccc1)c1ccc2nc(SSC3CCCCC3)[nH]c2c1
InChIKey: TYGGRMZGJNJNDQ-UHFFFAOYSA-N
Target: Thioredoxin (SINGLE PROTEIN), Homo sapiens
UniProt: P10599
Assay: Inhibition of human recombinant thioredoxin-mediated TG2 activation expressed in T84 cells assessed as blockade of 5-biotinamidopentylamine incorporation after 3 hrs by fluorescence microscopic analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 368.53, ALogP 5.87, HBA 4, HBD 1, PSA 45.75, QED 0.45
Compound (SMILES): O=[N+]([O-])c1ccc2nc(SSC3CCCCC3)[nH]c2c1
InChIKey: XUDFAUXQKSZQPE-UHFFFAOYSA-N
Target: Thioredoxin (SINGLE PROTEIN), Homo sapiens
UniProt: P10599
Assay: Inhibition of human recombinant thioredoxin-mediated TG2 activation expressed in T84 cells assessed as blockade of 5-biotinamidopentylamine incorporation after 3 hrs by fluorescence microscopic analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 309.42, ALogP 4.54, HBA 5, HBD 1, PSA 71.82, QED 0.51
Compound (SMILES): Fc1cc2nc(SSC3CCCCC3)[nH]c2cc1Cl
InChIKey: AGVIBOJVIZGZCC-UHFFFAOYSA-N
Target: Thioredoxin (SINGLE PROTEIN), Homo sapiens
UniProt: P10599
Assay: Inhibition of human recombinant thioredoxin-mediated TG2 activation expressed in T84 cells assessed as blockade of 5-biotinamidopentylamine incorporation after 3 hrs by fluorescence microscopic analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 316.85, ALogP 5.43, HBA 3, HBD 1, PSA 28.68, QED 0.77
Compound (SMILES): c1ccc2sc(SSC3CCCCC3)nc2c1
InChIKey: BUHXQMMNPJACLC-UHFFFAOYSA-N
Target: Thioredoxin (SINGLE PROTEIN), Homo sapiens
UniProt: P10599
Assay: Inhibition of human recombinant thioredoxin-mediated TG2 activation expressed in T84 cells assessed as blockade of 5-biotinamidopentylamine incorporation after 3 hrs by fluorescence microscopic analysis
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 281.47, ALogP 5.37, HBA 4, HBD 0, PSA 12.89, QED 0.7
Compound (SMILES): CC(C)(C)SSc1nc2ccccc2[nH]1
InChIKey: JUGXHSUVCKNTAC-UHFFFAOYSA-N
Target: Thioredoxin (SINGLE PROTEIN), Homo sapiens
UniProt: P10599
Assay: Inhibition of human recombinant thioredoxin-mediated TG2 activation expressed in T84 cells assessed as blockade of 5-biotinamidopentylamine incorporation after 3 hrs by fluorescence microscopic analysis
Measurement: IC50 = 7310 nM (pChEMBL 5.139999866485596)
Descriptors: MW 238.38, ALogP 4.1, HBA 3, HBD 1, PSA 28.68, QED 0.8
Compound (SMILES): CCSSc1nc2ccccc2[nH]1
InChIKey: JILYWMVQEHDOOD-UHFFFAOYSA-N
Target: Thioredoxin (SINGLE PROTEIN), Homo sapiens
UniProt: P10599
Assay: Inhibition of human recombinant thioredoxin-mediated TG2 activation expressed in T84 cells assessed as blockade of 5-biotinamidopentylamine incorporation after 3 hrs by fluorescence microscopic analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 210.33, ALogP 3.32, HBA 3, HBD 1, PSA 28.68, QED 0.79
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)N2CCC(C(=O)O)CC2)=C[C@@H]1N
InChIKey: ICMSQBMEPIBUCO-PWRGDLIESA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus (A/Guangdong/376/2001(H1N1)) neuraminidase infected in chick embryo using MUNANA as substrate after 1 hr by spectrophotometric analysis
Measurement: IC50 = 6330 nM (pChEMBL 5.199999809265137)
Descriptors: MW 401.42, ALogP -2.86, HBA 8, HBD 6, PSA 182.65, QED 0.27
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)N[C@@H](CCC(=O)O)C(=O)O)=C[C@@H]1NC(=N)N
InChIKey: MNHNMUMIBXRENT-KSHWUYIXSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus (A/Guangdong/376/2001(H1N1)) neuraminidase infected in chick embryo using MUNANA as substrate after 1 hr by spectrophotometric analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 461.43, ALogP -4.23, HBA 9, HBD 10, PSA 264.62, QED 0.1