lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cl)C1=Cc2cc([N+](=O)[O-])ccc2CC1=O
InChIKey: LTUSCXXTIXBJCQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human monoamine oxidase (MAO A)
Measurement: IC50 = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 251.62, ALogP 1.87, HBA 4, HBD 0, PSA 77.28, QED 0.35
Compound (SMILES): C#CCN(C)CCCCC.O=C(O)C(=O)O
InChIKey: QLAPBGOWPAREKM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Monoamine oxidase B of rat liver mitochondrial membranes
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 139.24, ALogP 1.74, HBA 1, HBD 0, PSA 3.24, QED 0.41
Compound (SMILES): CCO[C@@H]1C[C@@H](C(=O)NC(C)(C)C)N(C[C@H](O)CNC(=O)[C@@H]2N[C@@H](C(NC(=O)Cc3ccccc3)C(=O)NCc3ccccc3)SC2(C)C)C1
InChIKey: SRLQMLZZYWJJOR-RXOQULLMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV proteinase
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 710.94, ALogP 1.71, HBA 9, HBD 6, PSA 161.13, QED 0.16
Compound (SMILES): Cn1ccnc1Cc1ccc2ccccc2c1O
InChIKey: QTTUZHMUDCQVGZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 238.29, ALogP 2.87, HBA 3, HBD 1, PSA 38.05, QED 0.75
Compound (SMILES): NCC(=O)Nc1nccc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: PZBIVCGULFOUOI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 322.35, ALogP -0.24, HBA 7, HBD 4, PSA 153.09, QED 0.59
Compound (SMILES): Cn1cccc1Cc1ccc2ccccc2c1O
InChIKey: QBMAYTUJTYZNFS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 237.3, ALogP 3.47, HBA 2, HBD 1, PSA 25.16, QED 0.72
Compound (SMILES): Oc1c(Cc2ccco2)ccc2ccccc12
InChIKey: SXGZZKOBTKWQQC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 224.26, ALogP 3.73, HBA 2, HBD 1, PSA 33.37, QED 0.72
Compound (SMILES): CCCC(C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(C)CC3)cc2)c1
InChIKey: TUGOVYABBDCUDB-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In vitro inhibitory activity against human cathepsin K, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 390.53, ALogP 3.63, HBA 4, HBD 1, PSA 59.37, QED 0.73
Compound (SMILES): COC(=O)C1=CO[C@@H](C)[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]12
InChIKey: GRTOGORTSDXSFK-BMYCAMMWSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of [3H]rauwolscine binding to CHO cells expressing the human Alpha-2A adrenergic receptor
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 352.43, ALogP 3.18, HBA 4, HBD 1, PSA 54.56, QED 0.8
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CCCCN1C[C@H](O)CNC(=O)[C@@H]1N[C@@H](C(NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C
InChIKey: XASVNPBDYWQQOB-VBPLIROTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV proteinase
Measurement: IC50 > 2200 nM (pChEMBL 5.6579999923706055)
Descriptors: MW 680.92, ALogP 2.09, HBA 8, HBD 6, PSA 151.9, QED 0.19
Compound (SMILES): CCCCC1(CCCC)[C@H](O)[C@H](c2ccc(OCCOCCOCC[n+]3ccccc3)cc2)c2cc(N(C)C)ccc2S(=O)(=O)N1C.[I-]
InChIKey: KUYCSHYYQARLOR-OZBLHQGLSA-M
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibitory activity against uptake of [14C]taurocholate in baby hamster kidney cells transfected with cDNA from human Apical Sodium-Codependent Bile Acid Transporter
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 668.92, ALogP 5.4, HBA 7, HBD 1, PSA 92.42, QED 0.14
Compound (SMILES): Cc1cc(OCCCON=C(N)N)cc(C(=O)N(Cc2ccoc2)C(C)C)c1
InChIKey: ZKBAUVKUZNPEAU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 388.47, ALogP 2.61, HBA 5, HBD 2, PSA 116.31, QED 0.28
Compound (SMILES): Cc1cc(OCCCON=C(N)N)cc(C(=O)N(Cc2ccoc2)CC2CC2)c1
InChIKey: NAWLBHDYCGRLJX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 400.48, ALogP 2.61, HBA 5, HBD 2, PSA 116.31, QED 0.26
Compound (SMILES): Cc1cc(OCCCON=C(N)N)cc(C(=O)N(CCC(C)C)Cc2ccoc2)c1
InChIKey: PBFORUHJJLGZQB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 416.52, ALogP 3.25, HBA 5, HBD 2, PSA 116.31, QED 0.24
Compound (SMILES): CCCCN(Cc1ccoc1)C(=O)c1cc(C)cc(OCCCON=C(N)N)c1
InChIKey: FUZPCEDHMWOOBT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 402.5, ALogP 3, HBA 5, HBD 2, PSA 116.31, QED 0.24
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(CC(C)(C)N)CC3)cc2)c1
InChIKey: PEXIOKZYTCPDQD-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In vitro inhibitory activity against human cathepsin K, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 461.65, ALogP 3.98, HBA 5, HBD 2, PSA 85.39, QED 0.55
Compound (SMILES): CCCCC[C@H](O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](O)CO
InChIKey: XLNHYBZVRFENAR-PHLHWJNWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from rat forebrain membrane which expresses Cannabinoid receptor 1 in the presence of PMSF
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 394.55, ALogP 4, HBA 5, HBD 3, PSA 86.99, QED 0.15
Compound (SMILES): CCCCC[C@H](O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)CO
InChIKey: XLNHYBZVRFENAR-CGCDUOSSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from rat forebrain membrane which expresses Cannabinoid receptor 1 in the presence of PMSF
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 394.55, ALogP 4, HBA 5, HBD 3, PSA 86.99, QED 0.15
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](O)CO
InChIKey: DCPCOKIYJYGMDN-NZRYSPDRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from rat forebrain membrane which expresses Cannabinoid receptor 1 in the presence of PMSF
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 378.55, ALogP 5.03, HBA 4, HBD 2, PSA 66.76, QED 0.21
Compound (SMILES): C[C@]1(/C=C/COC(N)=O)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
InChIKey: SSPXJFPHCWPEHF-DXXCBAFQSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Compound was tested for inhibition of Escherichia coli AmpC, class C of Beta-lactamase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 318.31, ALogP -1.16, HBA 6, HBD 2, PSA 144.07, QED 0.49
Compound (SMILES): Oc1c(Cc2cccs2)ccc2ccccc12
InChIKey: HPJGETYZSVQVEO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 240.33, ALogP 4.2, HBA 2, HBD 1, PSA 20.23, QED 0.71
Compound (SMILES): CN1CCN(c2ccc(-c3cccc(C(Cc4ccccc4)C(=O)NCC#N)c3)cc2)CC1
InChIKey: MILUUTXLDNUOSK-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In vitro inhibitory activity against human cathepsin K, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 1405 nM (pChEMBL 5.849999904632568)
Descriptors: MW 438.58, ALogP 4.07, HBA 4, HBD 1, PSA 59.37, QED 0.57
Compound (SMILES): CCCCCC(=O)Nc1ccc2c(c1)C[C@@H](CO)NC(=O)[C@H](C(C)C)N2C
InChIKey: VQHYLMMCTRQCIX-PXNSSMCTSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Bos taurus
UniProt: P04409
Assay: Tested for ability to displace [20e3] phorbol 12,13- dibutyrate binding from recombinant bovine Protein kinase C alpha in presence of [Ca2+]
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 375.51, ALogP 2.7, HBA 4, HBD 3, PSA 81.67, QED 0.64
Compound (SMILES): CC(NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(N2CCOCC2)c(C(F)(F)F)c1
InChIKey: OWYUAWZVZOVGHB-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: In vitro inhibition of human coagulation factor VIIa
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 492.5, ALogP 2.82, HBA 5, HBD 5, PSA 132.57, QED 0.3
Compound (SMILES): Nc1nc(OCc2ccccc2)c2[nH]nnc2n1
InChIKey: ZHTBAYPUCDCQPX-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human MPO assessed as reduction in enzyme-mediated chlorination by measuring reduction in HOCl formation in presence of H2O2/NaCl measured at 30 secs time interval for 5 mins by APF dye based fluorescence assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 242.24, ALogP 0.91, HBA 6, HBD 2, PSA 102.6, QED 0.71
Compound (SMILES): CCc1cccc(CC)c1NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OCCOC)cc1
InChIKey: YPCZZHQNKFJAOP-FUKIBTTHSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human Endothelin B receptor (hET -B)
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 574.67, ALogP 5.05, HBA 7, HBD 2, PSA 106.56, QED 0.29
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCCCC(=O)O)cccn2c1Cc1ccccc1-c1ccccc1
InChIKey: OLMCVWJIZWLPLT-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibitory activity against recombinant human secretory phospholipase A2 (s-PLA2) by phosphatidylcholine/deoxycholate assay (PC/DOC).
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 484.55, ALogP 4.67, HBA 5, HBD 2, PSA 111.1, QED 0.18
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)CCC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: MHPBFBPRVCPAMY-VBWFMVIDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity against human melanocortin receptor 4 (hMC4R) (concentration of the peptide at 50% specific binding)
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 766.9, ALogP 0.87, HBA 7, HBD 10, PSA 266.28, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)CCC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: MHPBFBPRVCPAMY-LVVLYVGBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity against human melanocortin receptor 4 (hMC4R) (concentration of the peptide at 50% specific binding)
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 766.9, ALogP 0.87, HBA 7, HBD 10, PSA 266.28, QED 0.07
Compound (SMILES): Nc1ncnc(C#Cc2ccc(N3CCOCC3)nc2)c1CCCc1ccccc1
InChIKey: KYHBBKUJRQGLDD-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human cytosolic AK
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 399.5, ALogP 2.87, HBA 6, HBD 1, PSA 77.16, QED 0.67
Compound (SMILES): CSCC[C@@H]1NC[C@@H](CC(C)C)NC(=O)CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(N)=O)NC1=O
InChIKey: LYIZVKRYLGRVLP-ZIBKNMLNSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Tested for antagonist activity at NK-2 tachykinin receptors in hamster trachea
Measurement: Kd = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 762.98, ALogP 1.44, HBA 8, HBD 8, PSA 216.41, QED 0.13
Compound (SMILES): CC(C)C[C@@H]1CN[C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)NCCC(=O)N1
InChIKey: MKJJVMPEBJTMJI-VYGDIUANSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Tested for antagonist activity at NK-2 tachykinin receptors in hamster trachea
Measurement: Kd = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 894.09, ALogP 2.78, HBA 9, HBD 9, PSA 254.74, QED 0.07
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NCc3cccc(CNc4ccnc(NC[C@@H]5CCCO5)n4)c3)o1)C(C)(C)CCC2(C)C
InChIKey: OOIJQVADMZQMAU-PMERELPUSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro binding affinity towards rat gonadotropin-releasing hormone receptor
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 621.83, ALogP 7.45, HBA 7, HBD 3, PSA 101.31, QED 0.16
Compound (SMILES): CCc1c(C(=O)C(=O)NC)c2c(OCC(=O)O)cccn2c1Cc1ccccc1
InChIKey: ZBBLHSHKCPKCTH-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic screening assay.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 394.43, ALogP 2.48, HBA 5, HBD 2, PSA 97.11, QED 0.45
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCCC(=O)O)cccn2c1Cc1ccccc1-c1ccccc1
InChIKey: WDVOBWSBTAJYAL-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibitory activity against recombinant human secretory phospholipase A2 (s-PLA2) by phosphatidylcholine/deoxycholate assay (PC/DOC).
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 470.53, ALogP 4.28, HBA 5, HBD 2, PSA 111.1, QED 0.27
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CCC(=O)NCC(C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: OXIJPFTXSOSKGQ-BLFWRVEASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity against human melanocortin receptor 4 (hMC4R) (concentration of the peptide at 50% specific binding)
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 724.82, ALogP -0.3, HBA 7, HBD 10, PSA 266.28, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CCC(=O)NCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: SKCKLAWSWLNCJU-QNRWOPMTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity against human melanocortin receptor 4 (hMC4R) (concentration of the peptide at 50% specific binding)
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 738.85, ALogP 0.09, HBA 7, HBD 10, PSA 266.28, QED 0.06
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: KYRVGEKZJIYJKZ-YJYFDTPRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity against human melanocortin receptor 4 (hMC4R) (concentration of the peptide at 50% specific binding)
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 937.12, ALogP 0.45, HBA 9, HBD 11, PSA 326.98, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NCC(=O)CC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: PARQAANEDSREBR-YXOGWZJSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity against human melanocortin receptor 4 (hMC4R) (concentration of the peptide at 50% specific binding)
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 681.8, ALogP 0.63, HBA 7, HBD 9, PSA 237.18, QED 0.07
Compound (SMILES): Nc1cc(OCc2ccccc2)nc(N)n1
InChIKey: MVIHQMTVQZOYCE-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major PTR1 using H2B as substrate preincubated for 10 mins followed by NADPH addition and measured up to 50 mins relative to control
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 216.24, ALogP 1.22, HBA 5, HBD 2, PSA 87.05, QED 0.81
Compound (SMILES): N=C(N)NCCCNC(=O)[C@@H]1CS[C@H]2CC[C@@H](NS(=O)(=O)c3cccc4ccccc34)C(=O)N21.O=C(O)C(F)(F)F
InChIKey: PFLZMOIIUQZDNV-UVXJWDRCSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibition was measured against Human bovine pancreatic trypsin.
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 504.64, ALogP 0.54, HBA 6, HBD 5, PSA 157.48, QED 0.2
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CCC(=O)NCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: FWQGDGPDBUUACD-OKDNLZPVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity against human melanocortin receptor 4 (hMC4R) (concentration of the peptide at 50% specific binding)
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 752.88, ALogP 0.48, HBA 7, HBD 10, PSA 266.28, QED 0.07
Compound (SMILES): Oc1ccc2c(c1O)Cc1cccc3c1C2CNC3
InChIKey: ZQTSNGJHMUKLOM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of [125I]7-OH-PIPAT binding to Dopamine receptor D2 of rat striatal membrane
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 253.3, ALogP 2.24, HBA 3, HBD 3, PSA 52.49, QED 0.63
Compound (SMILES): Cc1cc(=O)c(O)co1
InChIKey: IQXWFHDFTAZGNB-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 126.11, ALogP 0.65, HBA 3, HBD 1, PSA 50.44, QED 0.55
Compound (SMILES): CCc1cc(F)cc(CC)c1NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: GAICYMPBDZVZOU-MLWJCNIFSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human Endothelin B receptor (hET -B)
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 548.61, ALogP 5.17, HBA 6, HBD 2, PSA 97.33, QED 0.38
Compound (SMILES): Nc1cccc(-c2ccc(S(=O)(=O)Nc3ccnn3-c3ccccc3)cc2)c1
InChIKey: HFOVGZDAQJHROY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibitory effect on human recombinant liver cytochrome P450 2C9 expressed in yeast strain
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 390.47, ALogP 3.92, HBA 5, HBD 2, PSA 90.01, QED 0.51
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: CJICLHCYDIQXQD-AEKROEBDSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Release of beta-glucuronidase from human polymorphonuclear leukocytes(PMN)
Measurement: EC50 = 46500 nM (pChEMBL 4.329999923706055)
Descriptors: MW 1253.49
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: KOHKSMHBADZVOX-AIZWDXKSSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Release of beta-glucuronidase from human polymorphonuclear leukocytes(PMN)
Measurement: EC50 = 57700 nM (pChEMBL 4.239999771118164)
Descriptors: MW 1227.45
Compound (SMILES): O=C(O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)NCC1C2CC3CC(C2)CC1C3
InChIKey: GGWIMKUMRZRPQK-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Tested for its receptor affinity from competition with 20 pM [125I]BH-CCK-8S for Cholecystokinin type A receptor binding sites on guinea pig-pancreatic cells
Measurement: Ki = 8317.64 nM (pChEMBL 5.079999923706055)
Descriptors: MW 441.57, ALogP 4.78, HBA 2, HBD 2, PSA 66.4, QED 0.72
Compound (SMILES): COC(=O)CNC(=O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)NCC1C2CC3CC(C2)CC1C3
InChIKey: QSPQXZXFFGUMGF-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Tested for its receptor affinity from competition with 20 pM [125I]BH-CCK-8S for Cholecystokinin type A receptor binding sites on guinea pig-pancreatic cells
Measurement: Ki = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 512.65, ALogP 3.99, HBA 4, HBD 2, PSA 84.5, QED 0.57
Compound (SMILES): COC(=O)COc1cccn2c(Cc3cccc4ccccc34)c(C3CC3)c(C(=O)C(N)=O)c12
InChIKey: MHHFPYRBROXXLV-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibitory activity against recombinant human secretory phospholipase A2 (s-PLA2) by phosphatidylcholine/deoxycholate assay (PC/DOC).
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 456.5, ALogP 3.78, HBA 6, HBD 1, PSA 100.1, QED 0.25
Compound (SMILES): CN(CC1CCc2nc(N)nc(N)c2C1)c1cccc2ccccc12
InChIKey: GUIFHQSZBXGPLV-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against purified Dihydrofolate reductase from Toxoplasma gondii.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 333.44, ALogP 3.04, HBA 5, HBD 2, PSA 81.06, QED 0.77
Compound (SMILES): Nc1nc(N)c2c(n1)CCC(CNc1cccc3ccccc13)C2
InChIKey: BALDIYHNZLXZIW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against purified DHFR (Dihydrofolate reductase) from Toxoplasma gondii
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 319.41, ALogP 3.01, HBA 5, HBD 3, PSA 89.85, QED 0.69
Compound (SMILES): Nc1nc(N)c2c(n1)CCC(CN1CCc3ccccc31)C2
InChIKey: QRPGXVPQNGORLI-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against purified DHFR (Dihydrofolate reductase) from Toxoplasma gondii.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 295.39, ALogP 1.81, HBA 5, HBD 2, PSA 81.06, QED 0.88
Compound (SMILES): C/C=C/c1cc(OC)c(OC)cc1OC
InChIKey: RKFAZBXYICVSKP-AATRIKPKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human liver microsome CYP2D6 in assessed as [14C]formaldehyde formation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 208.26, ALogP 2.75, HBA 3, HBD 0, PSA 27.69, QED 0.76
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCn3ncnn3)cccn2c1Cc1ccccc1-c1ccccc1
InChIKey: KMFNFWMXMRMZCO-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibitory activity against recombinant human secretory Phospholipase A2 (s-PLA2) by phosphatidylcholine/deoxycholate assay(PC/DOC).
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 480.53, ALogP 3.45, HBA 8, HBD 1, PSA 117.4, QED 0.26
Compound (SMILES): COC(=O)COc1cccn2c(CC3CCCCC3)c(C3CC3)c(C(=O)C(N)=O)c12
InChIKey: BZNPZMUHHGAJBJ-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibitory activity against recombinant human secretory phospholipase A2 (s-PLA2) by phosphatidylcholine/deoxycholate assay (PC/DOC).
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 412.49, ALogP 3.16, HBA 6, HBD 1, PSA 100.1, QED 0.41
Compound (SMILES): Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1CC1CCCC1
InChIKey: PYXYMPSJOTXCCY-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibitory activity against recombinant human secretory phospholipase A2 (s-PLA2) by phosphatidylcholine/deoxycholate assay (PC/DOC).
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 358.39, ALogP 2.11, HBA 5, HBD 2, PSA 111.1, QED 0.58
Compound (SMILES): CCC(=O)N(c1ccccc1)[C@@H]1CCN(C[C@H](O)c2ccccc2)C[C@H]1C
InChIKey: FRPRNNRJTCONEC-QIJUGHKUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibition against Opioid receptor delta 1 using [3H]DPDPE radioligand.
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 366.51, ALogP 3.87, HBA 3, HBD 1, PSA 43.78, QED 0.84
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1CC1CCCCCC1
InChIKey: XSEWJIKTVQTJFC-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibitory activity against recombinant human secretory phospholipase A2 (s-PLA2) by phosphatidylcholine/deoxycholate assay (PC/DOC).
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 400.48, ALogP 3.15, HBA 5, HBD 2, PSA 111.1, QED 0.4
Compound (SMILES): N=C(N)NCCCNC(=O)[C@@H]1CS[C@H]2CC[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N21.O=C(O)C(F)(F)F
InChIKey: SFYGUCXIALDIAY-BZSDZJHCSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibition was measured against Human bovine pancreatic trypsin.
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 468.61, ALogP -0.47, HBA 6, HBD 5, PSA 157.48, QED 0.19
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: QWKCNFCCXZHLNS-GMIRWQTLSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Release of beta-glucuronidase from human polymorphonuclear leukocytes(PMN)
Measurement: EC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 1213.43
Compound (SMILES): Cl.NCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2
InChIKey: XRCVODXFYLKFSO-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Competitive inhibition of human recombinant Tdp1 after 1 hr by FRET assay
Measurement: Ki = 3190 nM (pChEMBL 5.5)
Descriptors: MW 304.35, ALogP 2.56, HBA 4, HBD 1, PSA 65.09, QED 0.63
Compound (SMILES): CCCN(CCOC)c1cc(C)nc2c(-c3ccc(OC)cc3OC)c(C)nn12
InChIKey: AKFWXFDMKRSYRD-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]o-CRF binding to CHO cells expressing human CRF1 receptor
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 398.51, ALogP 3.89, HBA 7, HBD 0, PSA 61.12, QED 0.54
Compound (SMILES): Nc1nc(N)c2c(n1)CCC(CNc1ccc(Cl)cc1)C2
InChIKey: MCNPVOLBYMVRLQ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against purified DHFR (Dihydrofolate reductase) from Toxoplasma gondii.
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 303.8, ALogP 2.51, HBA 5, HBD 3, PSA 89.85, QED 0.81
Compound (SMILES): Nc1nc(N)c2c(n1)CCC(CNc1cc(Cl)ccc1Cl)C2
InChIKey: GVCZCLCMHNPXEZ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against purified DHFR (Dihydrofolate reductase) from Toxoplasma gondii.
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 338.24, ALogP 3.16, HBA 5, HBD 3, PSA 89.85, QED 0.8
Compound (SMILES): CCOc1ccc(OCC)c(NCC2CCc3nc(N)nc(N)c3C2)c1
InChIKey: HGKWDWXLYOQMCF-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against purified DHFR (Dihydrofolate reductase) from Toxoplasma gondii.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 357.46, ALogP 2.66, HBA 7, HBD 3, PSA 108.31, QED 0.7
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1ccccc1Cc1ccccc1
InChIKey: LNIJDTKDAASOIT-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibitory activity against recombinant human secretory phospholipase A2 (s-PLA2) by phosphatidylcholine/deoxycholate assay (PC/DOC).
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 470.53, ALogP 3.81, HBA 5, HBD 2, PSA 111.1, QED 0.27
Compound (SMILES): COc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)NC(CC(C)C)c2ccccc2)cc1.O=C(O)C(F)(F)F
InChIKey: JXUSOMTWCZWOBP-WKHAJUNXSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding ability determined by the displacement of [125 I]ET-3 from the human Endothelin B receptor
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 544.65, ALogP 5.17, HBA 6, HBD 2, PSA 97.33, QED 0.36
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)[C@@H]2N3C)cc1.O=C(O)C(O)C(O)C(=O)O
InChIKey: UWVIHPJPBZJMLR-QRIJJCFISA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Ex vivo inhibition of human plasma Butyrylcholinesterase.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 379.5, ALogP 4.79, HBA 4, HBD 1, PSA 44.81, QED 0.83
Compound (SMILES): Nc1nc(N)c2c(n1)CCC(CNc1c(Cl)cccc1Cl)C2
InChIKey: YATOXASERWLJFG-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against purified DHFR (Dihydrofolate reductase) from Toxoplasma gondii.
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 338.24, ALogP 3.16, HBA 5, HBD 3, PSA 89.85, QED 0.8
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2ccccc2[N+](=O)[O-])cc1
InChIKey: LEWMAZXEBPMBSY-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 395.39, ALogP 1.3, HBA 7, HBD 2, PSA 139.08, QED 0.39
Compound (SMILES): O=C(CN(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)NO
InChIKey: ROMGJVVZNVJOPW-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 455.32, ALogP 1.99, HBA 6, HBD 2, PSA 129.85, QED 0.16
Compound (SMILES): O=C(O)c1ccccc1S(=O)(=O)NO
InChIKey: USQRZPGPLTUIHD-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 217.2, ALogP 0.05, HBA 4, HBD 3, PSA 103.7, QED 0.62
Compound (SMILES): O=S(=O)(NO)c1cccc(C(F)(F)F)c1
InChIKey: ZQFMPAUDTOJXIB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 241.19, ALogP 1.37, HBA 3, HBD 2, PSA 66.4, QED 0.77
Compound (SMILES): COc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)NC(c2ccccc2)C(C)C)cc1.O=C(O)C(F)(F)F
InChIKey: BQIKJIDBSQMONA-JWXSOKOXSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding ability determined by the displacement of [125 I]ET-3 from the human Endothelin B receptor
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 530.62, ALogP 4.78, HBA 6, HBD 2, PSA 97.33, QED 0.41
Compound (SMILES): CCc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C.O=C(O)C(O)C(O)C(=O)O
InChIKey: DVWWOBHXSGWTOW-LBPAWUGGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Ex vivo inhibition of human plasma Butyrylcholinesterase.
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 365.48, ALogP 4.23, HBA 4, HBD 1, PSA 44.81, QED 0.88
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1ccccc1
InChIKey: ZMNHMLQLQBCOAW-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibitory activity against recombinant human secretory phospholipase A2 (s-PLA2) by phosphatidylcholine/deoxycholate assay (PC/DOC).
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 380.4, ALogP 2.22, HBA 5, HBD 2, PSA 111.1, QED 0.46
Compound (SMILES): NNC(=O)[C@H]1CCCCNC(=O)CCC(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1
InChIKey: SVNSNKFQLBXSEH-ISSPZXTRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity against human melanocortin receptor 4 (hMC4R) (concentration of the peptide at 50% specific binding)
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 781.92, ALogP 0.17, HBA 8, HBD 10, PSA 280.81, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CCC(=O)NCC(C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: UTARRQKZBUCQBR-ISPDCEQMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity against human melanocortin receptor 4 (hMC4R) (concentration of the peptide at 50% specific binding)
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 861.96, ALogP -0.85, HBA 9, HBD 12, PSA 324.06, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CCC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: HAIHKNYZIMVIIW-LDVAZLSXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity against human melanocortin receptor 4 (hMC4R) (concentration of the peptide at 50% specific binding)
Measurement: Ki = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 904.05, ALogP 0.32, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): CN(CC1CCc2nc(N)nc(N)c2C1)c1ccc(Cl)cc1
InChIKey: WNAGMBIEXCPQDC-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against purified Dihydrofolate reductase from Toxoplasma gondii.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 317.82, ALogP 2.54, HBA 5, HBD 2, PSA 81.06, QED 0.91
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1ccc2ccccc2c1
InChIKey: LJMISVQBZNJJDW-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibitory activity against recombinant human secretory phospholipase A2 (s-PLA2) by phosphatidylcholine/deoxycholate assay (PC/DOC).
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 430.46, ALogP 3.38, HBA 5, HBD 2, PSA 111.1, QED 0.33
Compound (SMILES): CN(CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)c1ccccn1
InChIKey: YASAKCUCGLMORW-HNNXBMFYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Final binding affinity against PPAR-gamma receptor
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 357.44, ALogP 2.49, HBA 6, HBD 1, PSA 71.53, QED 0.82
Compound (SMILES): CN(CCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1)c1ccccn1
InChIKey: YASAKCUCGLMORW-OAHLLOKOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Final binding affinity against PPAR-gamma receptor
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 357.44, ALogP 2.49, HBA 6, HBD 1, PSA 71.53, QED 0.82
Compound (SMILES): CCCCCCCc1nsnc1C1=CCCN(C)C1
InChIKey: KFMGSFKZOWXTCJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine (Pz) from rat hippocampus muscarinic acetylcholine receptor M1
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 279.45, ALogP 3.77, HBA 4, HBD 0, PSA 29.02, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)NO)cc1
InChIKey: XMJJPCJUQLGGND-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2
Measurement: Ki = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 187.22, ALogP 0.66, HBA 3, HBD 2, PSA 66.4, QED 0.67
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)NCCO
InChIKey: MWQCBVWCBTUPDQ-HZJYTTRNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: In vitro binding affinity was determined against rat brain Cannabinoid receptor 1
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 351.58, ALogP 5.69, HBA 2, HBD 2, PSA 49.33, QED 0.25
Compound (SMILES): CN(C)S(=O)(=O)NO
InChIKey: GJCGJVYGHHRTHL-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 140.16, ALogP -1.23, HBA 3, HBD 2, PSA 69.64, QED 0.47
Compound (SMILES): CN(CC1CCc2nc(N)nc(N)c2C1)c1ccc(Cl)c(Cl)c1
InChIKey: SWRZVDTZHDWPDS-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against purified Dihydrofolate reductase from Toxoplasma gondii.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 352.27, ALogP 3.19, HBA 5, HBD 2, PSA 81.06, QED 0.89
Compound (SMILES): Nc1nc(N)c2c(n1)CCC(CNc1ccc(Cl)c(Cl)c1)C2
InChIKey: QOFUANCNUPCYME-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against purified Dihydrofolate reductase from Toxoplasma gondii.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 338.24, ALogP 3.16, HBA 5, HBD 3, PSA 89.85, QED 0.8
Compound (SMILES): CCOc1ccc(OCC)c(N(C)CC2CCc3nc(N)nc(N)c3C2)c1
InChIKey: MFXYIYYEAGBYLS-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against purified Dihydrofolate reductase from Toxoplasma gondii.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 371.49, ALogP 2.68, HBA 7, HBD 2, PSA 99.52, QED 0.77
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)NO)c1
InChIKey: YNYVAXYTOIAEND-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 218.19, ALogP 0.26, HBA 5, HBD 2, PSA 109.54, QED 0.56
Compound (SMILES): O=S(=O)(NO)c1ccc(I)cc1
InChIKey: YNOGLIGOUAHYJD-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2
Measurement: Ki = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 299.09, ALogP 0.96, HBA 3, HBD 2, PSA 66.4, QED 0.63
Compound (SMILES): O=C(Cc1ccccc1)O[C@H]1C[C@H]2CC[C@@H](C1)N2C(=O)NC(=O)c1ccc(Cl)cc1
InChIKey: RYOBLXRNTLNNIU-PMOLBWCYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against Steroid sulfatase expressed in CHO cells
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 426.9, ALogP 3.97, HBA 4, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): N#CC1(OC(=O)Cc2ccccc2)CCN(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: XACJCUXCVSVDBT-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against Steroid sulfatase expressed in CHO cells
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 461.93, ALogP 2.88, HBA 6, HBD 1, PSA 116.57, QED 0.68
Compound (SMILES): COc1cc(CNCC2CCc3nc(N)nc(N)c3C2)cc(OC)c1OC
InChIKey: OUNHLGVVKWJLHP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against purified dihydrofolate reductase from rat
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 373.46, ALogP 1.56, HBA 8, HBD 3, PSA 117.54, QED 0.67
Compound (SMILES): Nc1nc(N)c2c(n1)CCC(CNc1cccc(Br)c1)C2
InChIKey: UAMDEXSCILGGGD-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against purified Dihydrofolate reductase from Toxoplasma gondii.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 348.25, ALogP 2.62, HBA 5, HBD 3, PSA 89.85, QED 0.79
Compound (SMILES): CCc1c(CC(N)=O)c2c(OCC(=O)O)cccn2c1Cc1ccccc1
InChIKey: YNIHIMLFYUSBMR-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibitory activity against recombinant human secretory phospholipase A2 (s-PLA2) by phosphatidylcholine/deoxycholate assay (PC/DOC).
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 366.42, ALogP 2.58, HBA 4, HBD 2, PSA 94.03, QED 0.64
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)NCCO
InChIKey: ULQWKETUACYZLI-QNEBEIHSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: In vitro binding affinity was determined against rat brain Cannabinoid receptor 1
Measurement: Ki = 53.4 nM (pChEMBL 7.269999980926514)
Descriptors: MW 349.56, ALogP 5.46, HBA 2, HBD 2, PSA 49.33, QED 0.27
Compound (SMILES): CCN(CC1CCc2nc(N)nc(N)c2C1)c1cc(OC)ccc1OC
InChIKey: VAGYLFHVULQBKC-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against purified Dihydrofolate reductase from Toxoplasma gondii.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 357.46, ALogP 2.29, HBA 7, HBD 2, PSA 99.52, QED 0.82
Compound (SMILES): COc1ccc(OC)c(N(C)CC2CCc3nc(N)nc(N)c3C2)c1
InChIKey: VAOOOSSVEKNDAZ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against purified Dihydrofolate reductase from Toxoplasma gondii.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 343.43, ALogP 1.9, HBA 7, HBD 2, PSA 99.52, QED 0.86
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)NO)cc1
InChIKey: UYGXLIUFUDWVHR-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 218.19, ALogP 0.26, HBA 5, HBD 2, PSA 109.54, QED 0.56
Compound (SMILES): O=C(Cc1ccccc1)O[C@H]1C[C@H]2CC[C@@H](C1)N2C(=O)NS(=O)(=O)c1ccc(Br)cc1
InChIKey: CZEFQTBSZRBFMF-BWTSREIZSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against Steroid sulfatase expressed in CHO cells
Measurement: IC50 = 6150 nM (pChEMBL 5.210000038146973)
Descriptors: MW 507.41, ALogP 3.63, HBA 5, HBD 1, PSA 92.78, QED 0.62
Compound (SMILES): COc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)NC(C)c2ccccc2)cc1.O=C(O)C(F)(F)F
InChIKey: LGUCCMIEHUEPTE-AXPCQMCESA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding ability determined by the displacement of [125 I]ET-3 from the human Endothelin B receptor
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 502.57, ALogP 4.14, HBA 6, HBD 2, PSA 97.33, QED 0.48
Compound (SMILES): CCc1ccccc1C(NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1)c1ccccc1CC.O=C(O)C(F)(F)F
InChIKey: WEBNVTAIYHSDRG-YRHLNFCOSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding ability determined by the displacement of [125 I]ET-3 from the human Endothelin B receptor
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 620.75, ALogP 6.3, HBA 6, HBD 2, PSA 97.33, QED 0.2
Compound (SMILES): CCc1ccccc1C(NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1)c1ccccc1C.O=C(O)C(F)(F)F
InChIKey: IQVIBVNVTBEFDK-VLYFGHRVSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding ability determined by the displacement of [125 I]ET-3 from the human Endothelin B receptor
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 606.72, ALogP 6.04, HBA 6, HBD 2, PSA 97.33, QED 0.23
Compound (SMILES): O=C(Cc1ccccc1)OC1CCN(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: YEUJUBHGRMJCBP-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against Steroid sulfatase expressed in CHO cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 436.92, ALogP 2.99, HBA 5, HBD 1, PSA 92.78, QED 0.73
Compound (SMILES): O=C(Cc1ccccc1)O[C@H]1C[C@H]2CC[C@@H](C1)N2C(=O)CS(=O)(=O)c1ccc(Cl)cc1
InChIKey: ZQTQESKMPTYKMW-PMOLBWCYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against Steroid sulfatase expressed in CHO cells
Measurement: IC50 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 461.97, ALogP 3.42, HBA 5, HBD 0, PSA 80.75, QED 0.62
Compound (SMILES): CC(C)CC(NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)NO
InChIKey: HHJKMUMZRIIHIU-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 376.3, ALogP 1.58, HBA 4, HBD 3, PSA 95.5, QED 0.23
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1cccc2ccccc12
InChIKey: DUKKAKKHERVCSN-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibitory activity against recombinant human secretory phospholipase A2 (s-PLA2) by phosphatidylcholine/deoxycholate assay (PC/DOC).
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 430.46, ALogP 3.38, HBA 5, HBD 2, PSA 111.1, QED 0.33
Compound (SMILES): NC(=O)Cc1c(C2CC2)c(Cc2ccccc2-c2ccccc2)n2cccc(OCC(=O)O)c12
InChIKey: RMLGAGWBUQOFMZ-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibitory activity against recombinant human secretory phospholipase A2 (s-PLA2) by phosphatidylcholine/deoxycholate assay (PC/DOC).
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 454.53, ALogP 4.57, HBA 4, HBD 2, PSA 94.03, QED 0.39
Compound (SMILES): CCc1c(CC(N)=O)c2c(OCC(=O)O)cccn2c1Cc1cccc(Cl)c1
InChIKey: YLWWHCVCLJHJAY-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibitory activity against recombinant human secretory phospholipase A2 (s-PLA2) by phosphatidylcholine/deoxycholate assay (PC/DOC).
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 400.86, ALogP 3.24, HBA 4, HBD 2, PSA 94.03, QED 0.61
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCn3ncnn3)cccn2c1Cc1cccc(Cl)c1
InChIKey: IFGJDUKIYADOQD-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibitory activity against recombinant human secretory Phospholipase A2 (s-PLA2) by phosphatidylcholine/deoxycholate assay(PC/DOC).
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 438.88, ALogP 2.44, HBA 8, HBD 1, PSA 117.4, QED 0.33