lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(-c2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2)c1
InChIKey: PWEYXIBGVCKYDE-QHCPKHFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was evaluated for the inhibition of human Coagulation factor Xa
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 462.58, ALogP 3.03, HBA 4, HBD 3, PSA 116.35, QED 0.37
Compound (SMILES): CCC(CC)CC1(C(=O)Nc2ccccc2SC(=O)C(C)(C)C)CCCCC1
InChIKey: MJLUTSZKWAWVAY-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: In vitro concentration required to inhibit 50% of cholesteryl ester transfer protein mediated cholesteryl ester transfer from HDL to VLDL and LDL in human plasma
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 403.63, ALogP 7.07, HBA 3, HBD 1, PSA 46.17, QED 0.5
Compound (SMILES): CCC(Cc1ccc(OC)c(C(=O)NCc2ccc(Oc3ccccc3)cc2)c1)C(=O)O
InChIKey: VYRQBJZRNPNASW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro effective concentration for agonist activity on human Peroxisome proliferator activated receptor alpha-Gal4 chimeric receptor in transfected KRP-297 cells
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 433.5, ALogP 5.07, HBA 4, HBD 2, PSA 84.86, QED 0.47
Compound (SMILES): CN1CCN(C2Cn3cccc3Sc3ccccc32)CC1
InChIKey: PUSGNVOFKAPWQM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity which represents concentration giving half-maximal inhibition of [3H]SCH-23390 (Dopamine receptor D1) binding to rat tissue homogenate
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 299.44, ALogP 2.94, HBA 4, HBD 0, PSA 11.41, QED 0.8
Compound (SMILES): Clc1ccc(-c2c[nH]c(-c3cccnc3)n2)cc1
InChIKey: LJEJKDGGXSDXOV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 using [125I]-PYY as radioligand in baculovirus-infected Sf9 cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 255.71, ALogP 3.79, HBA 2, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): Nc1cccc2c1[nH]c(=O)c1nn(-c3ccc(O)cc3)c(=O)n12
InChIKey: KZMCSOWJVPFFRV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against adenosine A1 receptor in bovine brain membranes by [3H]CHA displacement.
Measurement: Ki = 996 nM (pChEMBL 6)
Descriptors: MW 309.29, ALogP 0.61, HBA 7, HBD 3, PSA 118.41, QED 0.45
Compound (SMILES): COc1ccc(-n2nc3c(=O)[nH]c4c(N)cccc4n3c2=O)cc1
InChIKey: JNPIRTYGCDDOMI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against human adenosine A3 receptor expressed in CHO cells by [125I]AB-MECA displacement.
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 323.31, ALogP 0.92, HBA 7, HBD 2, PSA 107.41, QED 0.53
Compound (SMILES): CN1CCN(c2ccc3c(n2)nc(-c2ccc(F)cc2)n3-c2ccnc(NC3CCCC3)n2)CC1
InChIKey: BARFMAOTOPEJFY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of murine phosphorylated His-Mitogen-activated protein kinase p38 alpha.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 472.57, ALogP 4.12, HBA 8, HBD 1, PSA 75, QED 0.47
Compound (SMILES): C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CC[C@@H](C[C@H](C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: MEGVWTLKRYCWEG-FIBWVYCGSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Concentration required to inhibit [125I]-MIP-1 alpha binding to C-C chemokine receptor type 5
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 619.78, ALogP 6.61, HBA 7, HBD 0, PSA 110.06, QED 0.11
Compound (SMILES): CCC(Cc1ccc(OC)c(C(=O)NCc2cccc(OC)c2)c1)C(=O)O
InChIKey: WCUNHWIFTCFEPT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro effective concentration for agonist activity on human Peroxisome proliferator activated receptor alpha-Gal4 chimeric receptor in transfected KRP-297 cells
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 371.43, ALogP 3.29, HBA 4, HBD 2, PSA 84.86, QED 0.71
Compound (SMILES): Fc1ccc(-c2nc(C3CCNCC3)cn2-c2ccnc(NC3CCCCC3)n2)cc1
InChIKey: MWSSBDJNSDXRDA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of murine phosphorylated His-Mitogen-activated protein kinase p38 alpha.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 420.54, ALogP 4.68, HBA 6, HBD 2, PSA 67.66, QED 0.63
Compound (SMILES): CCC(Cc1ccc(OC)c(C(=O)NCc2ccc(OC(F)(F)F)cc2)c1)C(=O)O
InChIKey: ZIUZYSIAUTXUHH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro effective concentration for agonist activity on human Peroxisome proliferator activated receptor alpha-Gal4 chimeric receptor in transfected KRP-297 cells
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 425.4, ALogP 4.18, HBA 4, HBD 2, PSA 84.86, QED 0.63
Compound (SMILES): CCCC[C@H](CS)C(=O)N[C@@H](CCCCN)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: USWGPESOCRONJJ-PBHICJAKSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Compound was evaluated for inhibition of peptide deformylase, PDF.Fe of Escherichia coli
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 410.54, ALogP 2.88, HBA 6, HBD 4, PSA 127.36, QED 0.17
Compound (SMILES): CCCC1Oc2ccc(Oc3ccccc3)cc2C=C1CN(O)C(N)=O
InChIKey: ARCXCEDIOSEFIK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against 5-lipoxygenase by reduction of 5-hydroxyeicosatetraenoic acid (5-HETE) formed in guinea pig polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 354.41, ALogP 4.19, HBA 4, HBD 2, PSA 85.02, QED 0.6
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccccn1
InChIKey: SWWWRCZKSOYBSJ-GSDHBNRESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against rat brain Opioid receptor mu 1 using [3H]DAMGO radioligand
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 529.64, ALogP 2.63, HBA 6, HBD 4, PSA 137.65, QED 0.34
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccnc1
InChIKey: UCJFKKFOEAOTGA-QKDODKLFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against rat brain Opioid receptor mu 1 using [3H]DAMGO radioligand
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 529.64, ALogP 2.63, HBA 6, HBD 4, PSA 137.65, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(C)C)C(=O)O
InChIKey: HLULITLQFLUZBB-HDTZAMLJSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: Binding affinity towards class I MHC HLA-A*0201 was assessed based on the inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 1614.36 nM (pChEMBL 5.789999961853027)
Descriptors: MW 882.03, ALogP -3.72, HBA 13, HBD 13, PSA 365.26, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C
InChIKey: GZXOJNRGTAGFSQ-ZTMCFKFMSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 940.24, ALogP 0.83, HBA 11, HBD 11, PSA 316.35, QED 0.05
Compound (SMILES): CC1=CC2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1
InChIKey: HLAKJNQXUARACO-ZDUSSCGKSA-N
Target: Prostaglandin reductase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97584
Assay: Cytotoxicity against HEK293 cells transfected with recombinant AOR by MTT assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 216.28, ALogP 2.3, HBA 2, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): COc1ccc(C(=O)O)cc1OC
InChIKey: DAUAQNGYDSHRET-UHFFFAOYSA-N
Target: Thiopurine S-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P51580
Assay: Inhibition of purified human kidney thiopurine methyltransferase (TPMT)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 182.17, ALogP 1.4, HBA 3, HBD 1, PSA 55.76, QED 0.77
Compound (SMILES): O=C(O)C[C@@](O)(C[C@H](O)CCCCCCc1ccc(Cl)cc1-n1cccc1)C(=O)O
InChIKey: XSYRXKPOOFUMNW-GCJKJVERSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 437.92, ALogP 3.67, HBA 5, HBD 4, PSA 119.99, QED 0.35
Compound (SMILES): O=C(O)C[C@@](O)(C[C@H](O)CCCCCCc1ccc(Cl)cc1-c1ccc(Cl)cc1Cl)C(=O)O
InChIKey: UGDVRQDJAXRJNJ-KOSHJBKYSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 517.83, ALogP 5.85, HBA 4, HBD 4, PSA 115.06, QED 0.25
Compound (SMILES): NC(=O)N(O)CC1=Cc2cc(Br)ccc2OC1
InChIKey: ATSJRCBQGLUOCE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against 5-lipoxygenase by reduction of 5-hydroxyeicosatetraenoic acid (5-HETE) formed in guinea pig polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 299.12, ALogP 1.99, HBA 3, HBD 2, PSA 75.79, QED 0.65
Compound (SMILES): CCC(Cc1ccc(OC)c(C(=O)NCc2cccc(Oc3ccccc3)c2)c1)C(=O)O
InChIKey: JZACFHMGKWLZCJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro effective concentration for agonist activity on human Peroxisome proliferator activated receptor alpha-Gal4 chimeric receptor in transfected KRP-297 cells
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 433.5, ALogP 5.07, HBA 4, HBD 2, PSA 84.86, QED 0.47
Compound (SMILES): O=C(O)C[C@@](O)(C[C@H](O)CCCCCCc1ccc(Cl)cc1-c1ccc(Cl)cc1)C(=O)O
InChIKey: WJJFIOJDQMIKKX-YKSBVNFPSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 483.39, ALogP 5.19, HBA 4, HBD 4, PSA 115.06, QED 0.29
Compound (SMILES): CCC(Cc1ccc(OC)c(C(=O)NCc2ccc(OC)cc2)c1)C(=O)O
InChIKey: MFLWROATQYHEKE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro effective concentration for agonist activity on human Peroxisome proliferator activated receptor alpha-Gal4 chimeric receptor in transfected KRP-297 cells
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 371.43, ALogP 3.29, HBA 4, HBD 2, PSA 84.86, QED 0.71
Compound (SMILES): FC(F)(F)Oc1cccc(-c2c[nH]c(-c3cccnc3)n2)c1
InChIKey: IFDXPJIBDSKXCY-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 using [125I]-PYY as radioligand in baculovirus-infected Sf9 cells
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 305.26, ALogP 4.04, HBA 3, HBD 1, PSA 50.8, QED 0.79
Compound (SMILES): COc1cccc(-c2c[nH]c(-c3cccnc3)n2)c1
InChIKey: WVEHTLXKAPWDJX-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 using [125I]-PYY as radioligand in baculovirus-infected Sf9 cells
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 251.29, ALogP 3.15, HBA 3, HBD 1, PSA 50.8, QED 0.78
Compound (SMILES): Cc1cccc(-c2c[nH]c(-c3cccnc3)n2)c1
InChIKey: FMSDHSGTVAIDQQ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 using [125I]-PYY as radioligand in baculovirus-infected Sf9 cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 235.29, ALogP 3.45, HBA 2, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccnc1
InChIKey: GVTHEAKCIMBDCQ-SDHOMARFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against rat brain Opioid receptor mu 1 using [3H]DAMGO radioligand
Measurement: Ki = 48.5 nM (pChEMBL 7.309999942779541)
Descriptors: MW 501.59, ALogP 2.01, HBA 6, HBD 4, PSA 137.65, QED 0.35
Compound (SMILES): C[C@H](Nc1nccc(-n2c(-c3ccc(F)cc3)nc3nc(N4CCN(C)CC4)ccc32)n1)c1ccccc1
InChIKey: XUQRICHQPSQKSS-FQEVSTJZSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of murine phosphorylated His-Mitogen-activated protein kinase p38 alpha.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 508.61, ALogP 4.94, HBA 8, HBD 1, PSA 75, QED 0.35
Compound (SMILES): CCC(Cc1ccc(OC)c(C(=O)NCc2ccccc2OC)c1)C(=O)O
InChIKey: MSVBKZWLLJIWPH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro effective concentration for agonist activity on human Peroxisome proliferator activated receptor alpha-Gal4 chimeric receptor in transfected KRP-297 cells
Measurement: EC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 371.43, ALogP 3.29, HBA 4, HBD 2, PSA 84.86, QED 0.71
Compound (SMILES): CN1CCC(O)(c2cn(-c3ccnc(NC4CCCC4)n3)c(-c3cccc(C(F)(F)F)c3)n2)CC1
InChIKey: NTPLIHVIDFWRGV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of murine phosphorylated His-Mitogen-activated protein kinase p38 alpha.
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 486.54, ALogP 4.62, HBA 7, HBD 2, PSA 79.1, QED 0.55
Compound (SMILES): O=C(O)C[C@@](O)(C[C@@H](O)CCCCCCc1ccc(Cl)cc1Cl)C(=O)O
InChIKey: NPZOIISFQXTCQN-KSSFIOAISA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 407.29, ALogP 3.53, HBA 4, HBD 4, PSA 115.06, QED 0.39
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)C(C)C)C(=O)O
InChIKey: LSABLLFLGVNCGX-PVZAMDIGSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 1315.22 nM (pChEMBL 5.880000114440918)
Descriptors: MW 1043.26
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: FWDJZENGHYFTGX-FMQKXHGPSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 1352.07 nM (pChEMBL 5.869999885559082)
Descriptors: MW 1082.23
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: VDJKWOGIZZHHIP-KVPQPOSESA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 1438.8 nM (pChEMBL 5.840000152587891)
Descriptors: MW 915.04, ALogP -5.84, HBA 15, HBD 15, PSA 408.35, QED 0.03
Compound (SMILES): CSCC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C
InChIKey: WQXZVTQZHUQCQB-KYHHBYFOSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 333.43 nM (pChEMBL 6.480000019073486)
Descriptors: MW 1038.39
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)O
InChIKey: ASDRSRQAEHHLFC-BIKWSMMYSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 381.07 nM (pChEMBL 6.420000076293945)
Descriptors: MW 940.24, ALogP 0.83, HBA 11, HBD 11, PSA 316.35, QED 0.05
Compound (SMILES): COc1ccccc1N1CCN(CC2CC(=O)c3c([nH]c4ccccc34)C2)CC1
InChIKey: IHQJQJGQVPNKSI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Negative log concentration of antagonist was determined on 5-hydroxytryptamine 2B receptor of Rat stomach fundus
Measurement: Kd = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 389.5, ALogP 3.74, HBA 4, HBD 1, PSA 48.57, QED 0.74
Compound (SMILES): CCOc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2c1
InChIKey: BXYKBEDSUVJZNR-QFIPXVFZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was evaluated for the inhibition of human Coagulation factor Xa
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 466.56, ALogP 2.6, HBA 5, HBD 3, PSA 125.58, QED 0.35
Compound (SMILES): COc1cccc(-c2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2)c1
InChIKey: SDNGWSCTWDAUBE-QHCPKHFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was evaluated for the inhibition of human Coagulation factor Xa
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 478.57, ALogP 2.73, HBA 5, HBD 3, PSA 125.58, QED 0.34
Compound (SMILES): CCCCCCCc1ccc2c(c1)C=C(CN(O)C(N)=O)CO2
InChIKey: ZVLVTOCEPANPQW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against 5-lipoxygenase by reduction of 5-hydroxyeicosatetraenoic acid (5-HETE) formed in guinea pig polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 318.42, ALogP 3.75, HBA 3, HBD 2, PSA 75.79, QED 0.44
Compound (SMILES): COc1ccc(-c2cc(Cl)ccc2CCCCCC[C@@H](O)C[C@](O)(CC(=O)O)C(=O)O)cc1
InChIKey: HLJWGJAQKDLDJT-NLFFAJNJSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 478.97, ALogP 4.55, HBA 5, HBD 4, PSA 124.29, QED 0.29
Compound (SMILES): CC(=O)N(O)CC1=Cc2cc(Oc3ccccc3)ccc2OC1
InChIKey: GLFMNGMSGIXJAK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against 5-lipoxygenase by reduction of 5-hydroxyeicosatetraenoic acid (5-HETE) formed in guinea pig polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 311.34, ALogP 3.49, HBA 4, HBD 1, PSA 59, QED 0.69
Compound (SMILES): Cc1ccc(-c2cc(Cl)ccc2CCCCCC[C@@H](O)C[C@](O)(CC(=O)O)C(=O)O)cc1
InChIKey: LDVDBXXLMFQBTL-BWKNWUBXSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 462.97, ALogP 4.85, HBA 4, HBD 4, PSA 115.06, QED 0.32
Compound (SMILES): Cc1[nH]c(-c2cccnc2)nc1-c1cccc(Cl)c1
InChIKey: MVPMAXOBWUAJBQ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 using [125I]-PYY as radioligand in baculovirus-infected Sf9 cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 269.74, ALogP 4.1, HBA 2, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): O=C(O)C[C@@](O)(CC(=O)CCCCCCc1ccc(Cl)cc1Cl)C(=O)O
InChIKey: YYQRLLLEXVHQGE-SFHVURJKSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16638
Assay: Inhibitory activity was tested against rat ATP-Citrate Lyase (ACL) enzyme
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 405.27, ALogP 3.74, HBA 4, HBD 3, PSA 111.9, QED 0.46
Compound (SMILES): O=C(O)C[C@@](O)(C[C@H](O)CCCCCCc1ccc(Cl)cc1Cl)C(=O)O
InChIKey: NPZOIISFQXTCQN-KDOFPFPSSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16638
Assay: Inhibitory activity was tested against rat ATP-Citrate Lyase (ACL) enzyme
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 407.29, ALogP 3.53, HBA 4, HBD 4, PSA 115.06, QED 0.39
Compound (SMILES): O=C(O)C[C@@](O)(C[C@H](O)CCCCCCc1ccc(Cl)cc1-c1ccccc1)C(=O)O
InChIKey: CYBVRYSOWHWHDT-YKSBVNFPSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 448.94, ALogP 4.54, HBA 4, HBD 4, PSA 115.06, QED 0.33
Compound (SMILES): O=C(O)C[C@](O)(C(=O)O)[C@@H](O)CCCCCCCCc1ccc(Cl)cc1Cl
InChIKey: PHSBRGPYVCDTFB-QFBILLFUSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 421.32, ALogP 3.92, HBA 4, HBD 4, PSA 115.06, QED 0.36
Compound (SMILES): FC(F)(F)c1cccc(-c2c[nH]c(-c3cccnc3)n2)c1
InChIKey: RTNVHSKLMITTMV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 using [125I]-PYY as radioligand in baculovirus-infected Sf9 cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 289.26, ALogP 4.16, HBA 2, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): Clc1cccc(-c2c[nH]c(-c3cccnc3)n2)c1
InChIKey: OKDYMXMUZBZJAC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 using [125I]-PYY as radioligand in baculovirus-infected Sf9 cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 255.71, ALogP 3.79, HBA 2, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): O=C(NCc1ccccc1)N(O)CC1=Cc2cc(Oc3ccccc3)ccc2OC1
InChIKey: CEFNSSXWJKNYCE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against 5-lipoxygenase by reduction of 5-hydroxyeicosatetraenoic acid (5-HETE) formed in guinea pig polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 402.45, ALogP 4.86, HBA 4, HBD 2, PSA 71.03, QED 0.46
Compound (SMILES): O=C(Nc1ccccc1)N(O)CC1=Cc2cc(Oc3ccccc3)ccc2OC1
InChIKey: QKSNUAVDJOQQGK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against 5-lipoxygenase by reduction of 5-hydroxyeicosatetraenoic acid (5-HETE) formed in guinea pig polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 388.42, ALogP 5.18, HBA 4, HBD 2, PSA 71.03, QED 0.47
Compound (SMILES): CC1(C)Oc2ccc(OCc3nc4cc(F)c(F)cc4s3)cc2[C@H](O)[C@@H]1Cc1cccc(NS(=O)(=O)C(F)(F)F)c1
InChIKey: GCSUOUQUUOIXEY-BVZFJXPGSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Antagonism of Cysteinyl leukotriene receptor 1 from guinea pig lung membranes
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 614.61, ALogP 6.48, HBA 7, HBD 2, PSA 97.75, QED 0.23
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NC1C2C[C@H]3C[C@@H](C2)C[C@@H]1C3
InChIKey: GOJXTKYLQRQDGD-BDHQYJNSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against rat brain Opioid receptor mu 1 using [3H]DAMGO radioligand
Measurement: Ki = 6.59 nM (pChEMBL 8.180000305175781)
Descriptors: MW 558.72, ALogP 2.92, HBA 5, HBD 4, PSA 124.76, QED 0.38
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: USGGMEBKJSOXKM-SCGIPALHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against rat brain Opioid receptor mu 1 using [3H]DAMGO radioligand
Measurement: Ki = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 558.72, ALogP 3.07, HBA 5, HBD 4, PSA 124.76, QED 0.38
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)N)C(=O)O
InChIKey: IIAYPBIIKSIALP-NQBGTIOHSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 399.94 nM (pChEMBL 6.400000095367432)
Descriptors: MW 742.88, ALogP -3.8, HBA 11, HBD 11, PSA 322.14, QED 0.05
Compound (SMILES): C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CCC(C)(CCS(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: IOWSGHOCXOCOON-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Concentration required to inhibit [125I]-MIP-1 alpha binding to C-C chemokine receptor type 5
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 619.78, ALogP 6.4, HBA 7, HBD 0, PSA 110.06, QED 0.12
Compound (SMILES): CCN(CC)CC1CC(=O)c2c(n(C)c3ccccc23)C1
InChIKey: QFCOCPQCMWDBNO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was measured for the inhibition of [3H]spiperone binding to striatal membrane Dopamine receptor D2
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 284.4, ALogP 3.27, HBA 3, HBD 0, PSA 25.24, QED 0.86
Compound (SMILES): O=C1CC(CN2CCOCC2)Cc2[nH]c3ccccc3c21
InChIKey: WMHDJYIJHLDOPN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was measured for the inhibition of [3H]spiperone binding to striatal membrane Dopamine receptor D2
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 284.36, ALogP 2.25, HBA 3, HBD 1, PSA 45.33, QED 0.92
Compound (SMILES): CCC(CC)CC1(C(=O)Nc2ccccc2SC(C)=O)CCCCC1
InChIKey: CCSJXVJLCREWRO-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: In vitro concentration required to inhibit 50% of cholesteryl ester transfer protein mediated cholesteryl ester transfer from HDL to VLDL and LDL in human plasma
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 361.55, ALogP 6.04, HBA 3, HBD 1, PSA 46.17, QED 0.6
Compound (SMILES): O=C(O)CC(O)(CSCCCCCCc1cccc(Cl)c1Cl)C(=O)O
InChIKey: QYUPBGVAGGNKEG-UHFFFAOYSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16638
Assay: Inhibitory activity against rat ATP-citrate lyase activity by the maleate dehydrogenase catalyzed reduction of oxaloacetate by NADH.
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 409.33, ALogP 4.12, HBA 4, HBD 3, PSA 94.83, QED 0.45
Compound (SMILES): COc1ccc(NS(=O)(=O)C(F)(F)F)cc1C[C@H]1[C@@H](O)c2cc(OCc3ccc4ccc(Cl)cc4n3)ccc2OC1(C)C
InChIKey: JKFSIVODIHADRI-CUBQBAPOSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Antagonism of Cysteinyl leukotriene receptor 1 from guinea pig lung membranes
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 637.08, ALogP 6.8, HBA 7, HBD 2, PSA 106.98, QED 0.22
Compound (SMILES): COc1ccc(NS(=O)(=O)C(F)(F)F)cc1C[C@H]1[C@@H](O)c2cc(OCc3nc4cc(F)c(F)cc4s3)ccc2OC1(C)C
InChIKey: PSEWRCAYQNYYPP-QYBDOPJKSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Antagonism of Cysteinyl leukotriene receptor 1 from guinea pig lung membranes
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 644.64, ALogP 6.49, HBA 8, HBD 2, PSA 106.98, QED 0.21
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C)C(C)C
InChIKey: OQHOTDQQFPUCMD-GOANTBCRSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 3.304 nM (pChEMBL 8.479999542236328)
Descriptors: MW 1017.19
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C)C(C)C
InChIKey: WNPIQWQYALJHNJ-LOVBEFMQSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 3.999 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1047.29
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)O
InChIKey: BFRWQSGFUOULOH-BSMIXSBWSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 4.498 nM (pChEMBL 8.350000381469727)
Descriptors: MW 884.13, ALogP -0.58, HBA 11, HBD 11, PSA 316.35, QED 0.05
Compound (SMILES): CCOC(=O)CNC(=O)N(O)CC1=Cc2cc(Oc3ccccc3)ccc2OC1
InChIKey: SUINSFHKXYSEPL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against 5-lipoxygenase by reduction of 5-hydroxyeicosatetraenoic acid (5-HETE) formed in guinea pig polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 398.42, ALogP 3.22, HBA 6, HBD 2, PSA 97.33, QED 0.42
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N(C)[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2c1
InChIKey: BKGPGDSCCKKTNT-QFIPXVFZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 466.56, ALogP 2.55, HBA 5, HBD 2, PSA 116.79, QED 0.41
Compound (SMILES): C=CCNC(=O)N(O)CC1=Cc2cc(Oc3ccccc3)ccc2OC1
InChIKey: KFNDCACNUFPHGC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against 5-lipoxygenase by reduction of 5-hydroxyeicosatetraenoic acid (5-HETE) formed in guinea pig polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 352.39, ALogP 3.84, HBA 4, HBD 2, PSA 71.03, QED 0.47
Compound (SMILES): CNC(=O)N(O)CC1=Cc2cc(Oc3ccc(F)cc3)ccc2OC1
InChIKey: SOEOWQASEQWFFZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against 5-lipoxygenase by reduction of 5-hydroxyeicosatetraenoic acid (5-HETE) formed in guinea pig polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 344.34, ALogP 3.42, HBA 4, HBD 2, PSA 71.03, QED 0.66
Compound (SMILES): CCOc1ccc2c(-c3c(-c4cccc(C)n4)nn4c3CCC4)ccnc2c1
InChIKey: SGMXHEIWJQTVMJ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR1
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 370.46, ALogP 4.81, HBA 5, HBD 0, PSA 52.83, QED 0.52
Compound (SMILES): CN1CCN(C2Cn3cccc3Sc3ccc(F)cc32)CC1
InChIKey: FNXVFVIKVBLUPH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Half-maximal inhibition of [3H]ketanserin binding to 5-hydroxytryptamine 2A receptor in rat cerebral cortex homogenate
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 317.43, ALogP 3.08, HBA 4, HBD 0, PSA 11.41, QED 0.8
Compound (SMILES): C[C@H](Nc1nccc(-n2cc(C3(O)CCN(C)CC3)nc2-c2ccc(F)cc2)n1)c1ccccc1
InChIKey: WOZNUFNHHCRSBL-IBGZPJMESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of murine phosphorylated His-Mitogen-activated protein kinase p38 alpha.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 472.57, ALogP 4.55, HBA 7, HBD 2, PSA 79.1, QED 0.43
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)C(=O)O
InChIKey: AZJIZXSJFZHRCA-KKOBKSLVSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 861.9, ALogP -5.49, HBA 14, HBD 14, PSA 411.18, QED 0.04
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4ccc(O)cc4c3)C2=O)c1
InChIKey: GPOFUALKQOPBLY-FQEVSTJZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was evaluated for the inhibition of human Coagulation factor Xa
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 438.51, ALogP 1.91, HBA 5, HBD 4, PSA 136.58, QED 0.34
Compound (SMILES): O=C1C[C@H](O)CC(CCc2cccc3ccccc23)O1
InChIKey: APQYISHFWANGRJ-GICMACPYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against HMG-CoA reductase
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 270.33, ALogP 2.84, HBA 3, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): CCCCCC1(C(=O)Nc2ccccc2S)CCCCC1
InChIKey: JUPWIWFSEBMYBY-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: In vitro concentration required to inhibit 50% of cholesteryl ester transfer protein mediated cholesteryl ester transfer from HDL to VLDL and LDL in human plasma
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 305.49, ALogP 5.44, HBA 2, HBD 2, PSA 29.1, QED 0.53
Compound (SMILES): CCCCC(=O)Nc1ccccc1SSc1ccccc1NC(=O)CCCC
InChIKey: YOEDOJCAWALZTA-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: In vitro concentration required to inhibit 50% of cholesteryl ester transfer protein mediated cholesteryl ester transfer from HDL to VLDL and LDL in human plasma
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 416.61, ALogP 6.74, HBA 4, HBD 2, PSA 58.2, QED 0.4
Compound (SMILES): O=C1CC(CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2[nH]c3ccccc3c21
InChIKey: SPBXLWNNWOLJEO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was measured for the inhibition of [3H]spiperone binding to striatal membrane Dopamine receptor D2
Measurement: Ki = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 417.48, ALogP 5.07, HBA 4, HBD 1, PSA 62.13, QED 0.51
Compound (SMILES): O=C1Cc2c([nH]c3ccc(C(F)(F)F)cc23)-c2cccnc2N1
InChIKey: CKDMACPQYLAOKO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 beta purified from insect sf9 cells
Measurement: IC50 = 5296.63 nM (pChEMBL 5.28000020980835)
Descriptors: MW 317.27, ALogP 3.74, HBA 2, HBD 2, PSA 57.78, QED 0.66
Compound (SMILES): CC(=O)Cc1ccc2c(c1)-c1[nH]c3ccc(C(F)(F)F)cc3c1CC(=O)N2
InChIKey: KQINIHDQMUXUNU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 beta purified from insect sf9 cells
Measurement: IC50 = 89.95 nM (pChEMBL 7.050000190734863)
Descriptors: MW 372.35, ALogP 4.48, HBA 2, HBD 2, PSA 61.96, QED 0.7
Compound (SMILES): CCS(=O)(=O)c1ccc2c(-c3c(-c4ccccn4)nn4c3CCC4)ccnc2c1
InChIKey: LHMZQSRTRFVDLD-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibitory activity against TGF-beta type I receptor
Measurement: IC50 = 9290 nM (pChEMBL 5.03000020980835)
Descriptors: MW 404.5, ALogP 3.9, HBA 6, HBD 0, PSA 77.74, QED 0.52
Compound (SMILES): CCSc1ccc2c(-c3c(-c4ccccn4)nn4c3CCC4)ccnc2c1
InChIKey: CXFUMQXKEITWKR-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibitory activity against TGF-beta type I receptor
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 372.5, ALogP 5.22, HBA 5, HBD 0, PSA 43.6, QED 0.46
Compound (SMILES): CCCN1C(=O)N2C[C@H](CC)N=C2c2[nH]c(C34CC5CC(CC3C5)C4)nc21
InChIKey: KWTCMZRWMFFRBW-BPQCLDNESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity towards Adenosine A1 receptor using N6-[3H]cyclohexyladenosine in guinea pig forebrain membranes
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 367.5, ALogP 3.68, HBA 3, HBD 1, PSA 64.59, QED 0.88
Compound (SMILES): O=C(O)CC(O)(CSCCCCCCc1ccc(Br)cc1)C(=O)O
InChIKey: MHOZMXFWPYYKBC-UHFFFAOYSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16638
Assay: Inhibitory activity against rat ATP-citrate lyase activity by the maleate dehydrogenase catalyzed reduction of oxaloacetate by NADH.
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 419.34, ALogP 3.58, HBA 4, HBD 3, PSA 94.83, QED 0.45
Compound (SMILES): CCCCC(CC(=N)NO)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C
InChIKey: ZDMXECWUWZELES-GLGOKHISSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Compound was evaluated for inhibition of peptide deformylase, PDF.Ni of Escherichia coli
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 328.46, ALogP 1.76, HBA 4, HBD 4, PSA 105.52, QED 0.31
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)C(C)C
InChIKey: WTHRVIDUTIXRTI-PQOYPMRYSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 11.99 nM (pChEMBL 7.920000076293945)
Descriptors: MW 991.2, ALogP -1.22, HBA 13, HBD 12, PSA 379.33, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)C(C)C)C(C)C
InChIKey: BUTXAHWFQUYLDT-JAOFDYSYSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1070.3
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCSC)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: JEXSWYMHPXKADP-JYPPYBKBSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 14.29 nM (pChEMBL 7.840000152587891)
Descriptors: MW 1018.23
Compound (SMILES): CC1(C)Oc2ccc(OCc3nc4cc(F)c(F)cc4s3)cc2[C@H](O)[C@@H]1Cc1cc(NS(=O)(=O)C(F)(F)F)ccc1Cl
InChIKey: IKNKBOLYHCLBJX-GKVSMKOHSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Antagonism of Cysteinyl leukotriene receptor 1 from guinea pig lung membranes
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 649.06, ALogP 7.13, HBA 7, HBD 2, PSA 97.75, QED 0.21
Compound (SMILES): O=C1Cc2c([nH]c3ccc(Br)cc23)-c2cc(I)ccc2N1
InChIKey: JKVBIBIZBZBAKL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 beta purified from insect sf9 cells
Measurement: IC50 = 4197.59 nM (pChEMBL 5.380000114440918)
Descriptors: MW 453.08, ALogP 4.7, HBA 1, HBD 2, PSA 44.89, QED 0.48
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N(Cc3ccsc3)[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2c1
InChIKey: HNEAWVZXDQKQPL-SANMLTNESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was evaluated for the inhibition of human Coagulation factor Xa
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 548.69, ALogP 4.19, HBA 6, HBD 2, PSA 116.79, QED 0.24
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)c1
InChIKey: RMTMXOQMCOBFOY-FQEVSTJZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was evaluated for the inhibition of human Coagulation factor Xa
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 456.95, ALogP 2.86, HBA 4, HBD 3, PSA 116.35, QED 0.39
Compound (SMILES): CCCCC1(C(=O)Nc2ccccc2S)CCCCC1
InChIKey: RPOWLQXTRJDTQA-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: In vitro concentration required to inhibit 50% of cholesteryl ester transfer protein mediated cholesteryl ester transfer from HDL to VLDL and LDL in human plasma
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 291.46, ALogP 5.05, HBA 2, HBD 2, PSA 29.1, QED 0.73
Compound (SMILES): CCCC1(C(=O)Nc2ccccc2S)CCCCC1
InChIKey: GIBQUYMCEXFBRU-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: In vitro concentration required to inhibit 50% of cholesteryl ester transfer protein mediated cholesteryl ester transfer from HDL to VLDL and LDL in human plasma
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 277.43, ALogP 4.66, HBA 2, HBD 2, PSA 29.1, QED 0.77
Compound (SMILES): O=C(O)C[C@@](O)(C[C@H](O)CCCCCn1ccc2ccc(Cl)cc21)C(=O)O
InChIKey: TXDDKPCPGBBGHA-BEFAXECRSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 397.86, ALogP 2.9, HBA 5, HBD 4, PSA 119.99, QED 0.43
Compound (SMILES): CCCN1C(=O)N2C[C@@H](CC)N=C2c2[nH]c(C34CC5CC(CC3C5)C4)nc21
InChIKey: KWTCMZRWMFFRBW-MJOKBVDLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for binding affinity against Adenosine A1 receptor from rat forebrain membranes, using N6-[3H]- cyclohexyladenosine as radioligand
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 367.5, ALogP 3.68, HBA 3, HBD 1, PSA 64.59, QED 0.88
Compound (SMILES): c1ccc(-c2c[nH]c(-c3cccnc3)n2)cc1
InChIKey: LTCDTRSZRYCRBC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 using [125I]-PYY as radioligand in baculovirus-infected Sf9 cells
Measurement: Ki = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 221.26, ALogP 3.14, HBA 2, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): CCC(Cc1ccc(OC)c(CCCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: TYVNBJSZYWXLCK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro effective concentration for agonist activity on human Peroxisome proliferator activated receptor alpha-Gal4 chimeric receptor in transfected KRP-297 cells
Measurement: EC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 394.43, ALogP 5.54, HBA 2, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): CCC(Cc1ccc(OC)c(C(=O)CCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: SXPBKUBQICKJQP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro effective concentration for agonist activity on human Peroxisome proliferator activated receptor alpha-Gal4 chimeric receptor in transfected KRP-297 cells
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 408.42, ALogP 5.18, HBA 3, HBD 1, PSA 63.6, QED 0.58
Compound (SMILES): CCCCC(Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: HVFLCVYXHRKXGN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human Peroxisome proliferator activated receptor alpha expressed in CHO-K1 cells
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 437.46, ALogP 5.08, HBA 3, HBD 2, PSA 75.63, QED 0.54
Compound (SMILES): N=C(N)c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4ccon4)s3)C2=O)c1
InChIKey: UPZCVHMIYOGCHJ-AWEZNQCLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor Xa
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 461.53, ALogP 1.47, HBA 8, HBD 4, PSA 162.61, QED 0.31
Compound (SMILES): CCCC[C@H](NCC(=O)O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C
InChIKey: CPIAAPOACQUXSQ-WCQYABFASA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Compound was evaluated for inhibition of peptide deformylase, PDF.Ni of Escherichia coli
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 329.44, ALogP 0.84, HBA 4, HBD 3, PSA 98.74, QED 0.58
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1
InChIKey: ONHHMRCXRCJFAN-GSDHBNRESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against rat brain Opioid receptor mu 1 using [3H]DAMGO radioligand
Measurement: Ki = 5.79 nM (pChEMBL 8.239999771118164)
Descriptors: MW 506.65, ALogP 2.43, HBA 5, HBD 4, PSA 124.76, QED 0.42