lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CCCCO/N=C(\c1ccccc1)C(Cc1ccc(F)cc1)n1ccnc1
InChIKey: AFEOYNXQWALUNY-WNAAXNPUSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: In vitro inhibition of thromboxane-A2 synthase in rat whole blood during clotting at 37 degrees Centigrade
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 409.46, ALogP 4.48, HBA 5, HBD 1, PSA 76.71, QED 0.29
Compound (SMILES): O=C(Nc1ccccc1)NC1C(=O)N(c2ccccc2)c2ccccc2N(C2CC3CCC2C3)C1=O
InChIKey: WHMWUOJBKDLJPK-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 480.57, ALogP 5.08, HBA 3, HBD 2, PSA 81.75, QED 0.51
Compound (SMILES): O=C(NCc1c[nH]c2ccccc12)N1C2CCC(C2)C1Cc1ccccc1
InChIKey: UENKSTZFYXQHBC-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for binding affinity against [125I]BH-SP binding to neurokinin-1 (NK-1) receptor in human IM-9 cells
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 359.47, ALogP 4.47, HBA 1, HBD 2, PSA 48.13, QED 0.71
Compound (SMILES): OC1(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NC4CCCCC4)c3)s2)CCNCC1
InChIKey: SVMCMXOGSRFALQ-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 452.6, ALogP 5.33, HBA 6, HBD 3, PSA 70.07, QED 0.49
Compound (SMILES): CCC(Cc1ccc(OC)c(C(=O)NCc2cccc(C(F)(F)F)c2)c1)C(=O)O
InChIKey: NGHPKMCZJBQCQX-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 409.4, ALogP 4.3, HBA 3, HBD 2, PSA 75.63, QED 0.68
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccncc1
InChIKey: AMHQCADGPIEYBO-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 = 0.36 nM (pChEMBL 9.4399995803833)
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)Nc1ccccc1
InChIKey: RCJHFKYFTWOAKY-KCHLEUMXSA-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 = 1.11 nM (pChEMBL 8.960000038146973)
Descriptors: MW 528.65, ALogP 3.24, HBA 5, HBD 4, PSA 124.76, QED 0.34
Compound (SMILES): CC(C)(C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: HHQCUGBDBZSMKQ-VABKMULXSA-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 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 480.61, ALogP 1.9, HBA 5, HBD 4, PSA 124.76, QED 0.46
Compound (SMILES): Fc1ccc(-c2c(-c3cccc(C(F)(F)F)n3)nn3c2CCC3)cc1
InChIKey: JFQHZKYTJUOQDK-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR1
Measurement: IC50 = 877 nM (pChEMBL 6.059999942779541)
Descriptors: MW 347.31, ALogP 4.72, HBA 3, HBD 0, PSA 30.71, QED 0.63
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc(F)c(F)c2)CCC3)n1
InChIKey: JQLXLCYSWMVCLC-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibitory activity against TGF-beta type I receptor
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 311.33, ALogP 4.14, HBA 3, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): CCCCNC(=O)N(O)CC1=Cc2cc(Oc3ccccc3)ccc2OC1
InChIKey: DSHMDPQTDXKKIG-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 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 368.43, ALogP 4.46, HBA 4, HBD 2, PSA 71.03, QED 0.43
Compound (SMILES): CC(C)NC(=O)N(O)CC1=Cc2cc(Oc3ccccc3)ccc2OC1
InChIKey: HYKGMNOZTPIPSO-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 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 354.41, ALogP 4.06, HBA 4, HBD 2, PSA 71.03, QED 0.63
Compound (SMILES): Nc1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3
InChIKey: XBWNKFNHKYBWMV-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 = 11994.99 nM (pChEMBL 4.920000076293945)
Descriptors: MW 263.3, ALogP 2.91, HBA 2, HBD 3, PSA 70.91, QED 0.55
Compound (SMILES): O=C(O)C[C@@](O)(C[C@H](O)CCCCCn1cc(Cc2ccccc2)c2cc(Cl)ccc21)C(=O)O
InChIKey: VCDSFTGSUSPFFJ-RLWLMLJZSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 487.98, ALogP 4.49, HBA 5, HBD 4, PSA 119.99, QED 0.26
Compound (SMILES): Cc1ccc(C(=O)NC(CN2CC3CCC2CC3Cc2ccc(Cl)c(Cl)c2)C(C)C)cc1
InChIKey: ZAUGGEMEVXODPN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity was determined towards C-C chemokine receptor type 3 using [125I]-labeled eotaxin as radioligand
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 473.49, ALogP 6.4, HBA 2, HBD 1, PSA 32.34, QED 0.5
Compound (SMILES): O=c1ccc(-n2cnc3ccccc32)nn1CCCN1CCN(c2ccccc2Cl)CC1
InChIKey: XLYXHBNISMVAHH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor by displacing [3H]8-OH-DPAT radioligand in rat cortex membrane
Measurement: Ki = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 448.96, ALogP 3.45, HBA 7, HBD 0, PSA 59.19, QED 0.45
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)O[C@@](C)(CCCI)[C@@H]1CC[C@@H](CO)C[C@@H]21
InChIKey: FGPMIFWWXRALGV-UOTIDGTBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity to Cannabinoid receptor 1 from rat forebrain synaptosomal membranes was measured using [3H]CP-55940 as radioligand
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 542.54, ALogP 7.5, HBA 3, HBD 2, PSA 49.69, QED 0.18
Compound (SMILES): O[C@H]([C@H](O)[C@H](COCc1ccccc1)OCc1ccccc1)[C@@H](COCc1ccccc1)OCc1ccccc1
InChIKey: KBMAJZXSAFWWNW-XDPXVBSOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 542.67, ALogP 5.31, HBA 6, HBD 2, PSA 77.38, QED 0.19
Compound (SMILES): O=c1ccc(-n2cnc3ccccc32)nn1CCN1CCN(c2ccccc2Cl)CC1
InChIKey: TWUFSDSLHHRPHO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor by displacing [3H]8-OH-DPAT radioligand in rat cortex membrane
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 434.93, ALogP 3.06, HBA 7, HBD 0, PSA 59.19, QED 0.48
Compound (SMILES): COc1ccccc1N1CCN(CCCCCCn2nc(-n3cnc4ccccc43)ccc2=O)CC1
InChIKey: NGAJEFYPJKOEID-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor by displacing [3H]8-OH-DPAT radioligand in rat cortex membrane
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 486.62, ALogP 3.97, HBA 8, HBD 0, PSA 68.42, QED 0.32
Compound (SMILES): O=C(O)CCCCO/N=C(/c1ccccc1)C(Cc1ccccc1)n1ccnc1
InChIKey: IHGLFOLBKRRQID-BZZOAKBMSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: In vitro inhibition of thromboxane-A2 synthase in rat whole blood during clotting at 37 degrees Centigrade
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 391.47, ALogP 4.34, HBA 5, HBD 1, PSA 76.71, QED 0.3
Compound (SMILES): CCC(Cc1ccc(OC)c(C(=O)NCc2ccc(Cl)cc2)c1)C(=O)O
InChIKey: QEPXZUSTRAATMJ-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 375.85, ALogP 3.93, HBA 3, HBD 2, PSA 75.63, QED 0.73
Compound (SMILES): CC(C)(C)NC(=O)N(O)CC1=Cc2cc(Oc3ccccc3)ccc2OC1
InChIKey: YFMRPLLDOHHMCW-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 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 368.43, ALogP 4.45, HBA 4, HBD 2, PSA 71.03, QED 0.62
Compound (SMILES): O=C(O)CC(CSCCCCCCc1ccc(Cl)cc1Cl)C(=O)O
InChIKey: NYQCQTSIIIUTFF-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 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 393.33, ALogP 5.01, HBA 3, HBD 2, PSA 74.6, QED 0.49
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c3c(c2c1)CC(S)=Nc1ccccc1-3
InChIKey: AVIIETUEUKVYCP-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 = 599.79 nM (pChEMBL 6.21999979019165)
Descriptors: MW 309.35, ALogP 4.26, HBA 3, HBD 2, PSA 71.29, QED 0.4
Compound (SMILES): CCC(Cc1ccc(OC)c(NC(=O)Cc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: RENIXNFHBZKVGV-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 409.4, ALogP 4.55, HBA 3, HBD 2, PSA 75.63, QED 0.67
Compound (SMILES): O=S(=O)(O)NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: PQPCJTAAVUUABH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human Carbonic anhydrase II (hCA II)
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 327.21, ALogP 0.46, HBA 4, HBD 2, PSA 100.54, QED 0.36
Compound (SMILES): CNc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@H](CO)Cc2ccccc2)C(=O)N2CCC(CCF)CC2)cc1
InChIKey: LAMITAYQAYQNRZ-YTMVLYRLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro binding affinity for human thrombin.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 597.76, ALogP 3.63, HBA 7, HBD 4, PSA 123.66, QED 0.22
Compound (SMILES): O=C([C@H](Cc1ccc(F)cc1)NS(=O)(=O)c1cnccc1N[C@H](CO)Cc1ccccc1)N1CCC(CCF)CC1
InChIKey: SDAOUWYEKBIKRY-XCZPVHLTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro binding affinity for human thrombin.
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 586.71, ALogP 3.72, HBA 6, HBD 3, PSA 111.63, QED 0.28
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: CAAYPQDZRNYGTA-BOOYLCFMSA-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 1075.14
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: MYAQIKZEVHULJE-QGYIIIHSSA-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 1060.46
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C)C(C)C)[C@@H](C)O
InChIKey: OEQFDIFOFSMHOP-YQEBCOOESA-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 = 27.99 nM (pChEMBL 7.550000190734863)
Descriptors: MW 902.17, ALogP -0.88, HBA 12, HBD 11, PSA 316.35, QED 0.05
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cc(C(=N)N)ccc4OCC(=O)O)C3=O)cc2c1
InChIKey: LPWNNXLXMMTLKO-NRFANRHFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor Xa
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 526.57, ALogP 1.68, HBA 7, HBD 4, PSA 172.11, QED 0.23
Compound (SMILES): COC(=O)COc1ccc(C(=N)N)cc1CN1CC[C@H](NS(=O)(=O)c2ccc3ccc(OC)cc3c2)C1=O
InChIKey: HHGGWCFPUIXQJD-QFIPXVFZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor Xa
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 540.6, ALogP 1.76, HBA 8, HBD 3, PSA 161.11, QED 0.2
Compound (SMILES): Cl.Cn1cc2c(nc(NC(=O)Nc3ccncc3)n3nc(-c4ccco4)nc23)n1
InChIKey: VMRFIOVYQIWKEF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from Human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 375.35, ALogP 2.31, HBA 9, HBD 2, PSA 128.06, QED 0.5
Compound (SMILES): O=C(O)CC(O)(CSCCCC/C=C/c1ccc(Cl)cc1Cl)C(=O)O
InChIKey: QIPBDFRVBPUFTR-HWKANZROSA-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 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 407.32, ALogP 4.2, HBA 4, HBD 3, PSA 94.83, QED 0.48
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(N)=O)C(=O)O
InChIKey: SZISZSOVZYKMAE-WJQKJTMHSA-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 = 17.22 nM (pChEMBL 7.760000228881836)
Descriptors: MW 1112.2
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCSC)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: BDQMCYCLZBSYJZ-BBXCZNCNSA-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 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1035.23
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)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: NRNLFZZXYZIDOK-NCWQSHPVSA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 989.18, ALogP -2.32, HBA 13, HBD 12, PSA 370.88, QED 0.04
Compound (SMILES): O=C(O)CC(O)(CC(=O)CCCCCc1ccc(Cl)cc1Cl)C(=O)O
InChIKey: MQMYPPFSSSYPDG-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 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 391.25, ALogP 3.35, HBA 4, HBD 3, PSA 111.9, QED 0.5
Compound (SMILES): O=C(O)CC(O)(CC(=O)CCCCCCc1ccc(Cl)cc1Cl)C(=O)O
InChIKey: YYQRLLLEXVHQGE-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 405.27, ALogP 3.74, HBA 4, HBD 3, PSA 111.9, QED 0.46
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc(F)cc2)CCC3)n1
InChIKey: NBDZLUOYAAVYHF-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR1
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 293.35, ALogP 4.01, HBA 3, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): O=c1[nH]c2c([N+](=O)[O-])cccc2n2c(=O)n(-c3ccc([N+](=O)[O-])cc3)nc12
InChIKey: QXWJVWVXPIOWBX-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 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 368.26, ALogP 1.14, HBA 9, HBD 1, PSA 158.44, QED 0.42
Compound (SMILES): CCCNC(=O)N(O)CC1=Cc2cc(Oc3ccccc3)ccc2OC1
InChIKey: MLTTVVZNUHJHEE-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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 354.41, ALogP 4.07, HBA 4, HBD 2, PSA 71.03, QED 0.61
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cc(N)cc(C(=N)N)c4)C3=O)cc2c1
InChIKey: QYBYIJVOSNTBCB-NRFANRHFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor Xa
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 467.55, ALogP 1.79, HBA 6, HBD 4, PSA 151.6, QED 0.24
Compound (SMILES): COc1ccc2c(c1)NC(=O)Cc1c-2[nH]c2ccc(C(F)(F)F)cc12
InChIKey: KOCOMOINJCQZSQ-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 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 346.31, ALogP 4.36, HBA 2, HBD 2, PSA 54.12, QED 0.69
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)O[C@@](C)(CCI)[C@@H]1CC[C@@H](CO)C[C@@H]21
InChIKey: XDFCGCWTWSKRLQ-STLTWMRASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity to Cannabinoid receptor 1 from rat forebrain synaptosomal membranes was measured using [3H]CP-55940 as radioligand
Measurement: Ki = 40.7 nM (pChEMBL 7.389999866485596)
Descriptors: MW 528.52, ALogP 7.11, HBA 3, HBD 2, PSA 49.69, QED 0.2
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)O[C@@](C)(CC)[C@@H]1CC[C@@H](CO)C[C@@H]21
InChIKey: XSWSALXKDAAJCQ-STLTWMRASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity to Cannabinoid receptor 1 from rat forebrain synaptosomal membranes was measured using [3H]CP-55940 as radioligand
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 402.62, ALogP 6.69, HBA 3, HBD 2, PSA 49.69, QED 0.48
Compound (SMILES): Cc1cccc(NC(=O)NC2C(=O)N(CC34C[C@H]5C[C@@H](C3)C[C@@H](C4)C5)c3ccccc3N(c3ccccc3)C2=O)c1
InChIKey: QBUHNQJVPVTJOB-NZSQPJRMSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 548.69, ALogP 6.41, HBA 3, HBD 2, PSA 81.75, QED 0.36
Compound (SMILES): O=C(Nc1cccc(O)c1)NC1C(=O)N(CC23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)c2ccccc2N(c2ccccc2)C1=O
InChIKey: VHYGZCPBEMKCDW-BNQLQADTSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 550.66, ALogP 5.81, HBA 4, HBD 3, PSA 101.98, QED 0.35
Compound (SMILES): O=C(O)CCCCCO/N=C(/c1ccccc1)C(Cc1ccccc1)n1ccnc1
InChIKey: HYJNXVDECKJAJZ-LCUIJRPUSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: In vitro inhibition of thromboxane-A2 synthase in rat whole blood during clotting at 37 degrees Centigrade
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 405.5, ALogP 4.73, HBA 5, HBD 1, PSA 76.71, QED 0.27
Compound (SMILES): O=C(O)CCCCO/N=C(\c1ccccc1)C(Cc1ccccc1)n1ccnc1
InChIKey: IHGLFOLBKRRQID-WJTDDFOZSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: In vitro inhibition of thromboxane-A2 synthase in rat whole blood during clotting at 37 degrees Centigrade
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 391.47, ALogP 4.34, HBA 5, HBD 1, PSA 76.71, QED 0.3
Compound (SMILES): CC(/C(=N/OCCCCC(=O)O)c1ccccc1)n1ccnc1
InChIKey: SJAQZNJEJWIJOZ-ZPHPHTNESA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: In vitro inhibition of thromboxane-A2 synthase in rat whole blood during clotting at 37 degrees Centigrade
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 315.37, ALogP 3.12, HBA 5, HBD 1, PSA 76.71, QED 0.44
Compound (SMILES): Cc1ccc(C(=O)NC(CC2CCN(Cc3ccc(C)c(C)c3)CC2)C(C)C)cc1
InChIKey: YSUZANLXQIVPEN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity was determined towards C-C chemokine receptor type 3 using [125I]-labeled eotaxin as radioligand
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 406.61, ALogP 5.67, HBA 2, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): N=C(N)c1ccc(N)c(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4ccon4)s3)C2=O)c1
InChIKey: JZYCCVRLQKHTCR-HNNXBMFYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor Xa
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 460.54, ALogP 1.35, HBA 8, HBD 4, PSA 168.4, QED 0.23
Compound (SMILES): O=C1Cc2c([nH]c3ncccc23)-c2ccccc2N1
InChIKey: IMVYUVOHSQUHJD-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 = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 249.27, ALogP 2.72, HBA 2, HBD 2, PSA 57.78, QED 0.64
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: XVQUTJBVXXLMIB-XLKHTNDYSA-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1213.4
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C)C(C)C
InChIKey: PPUHGNUKDZOFLP-VRDCTLMRSA-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 976.14, ALogP -1.38, HBA 13, HBD 12, PSA 365.09, QED 0.05
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: UVGCBOSBUYHJPJ-OOXFPACXSA-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 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 1013.23
Compound (SMILES): O=C([C@H](Cc1ccccc1)NS(=O)(=O)c1cnccc1N[C@H](CO)Cc1ccccc1)N1CCC(CCF)CC1
InChIKey: UZAUROHKLWZYDK-XCZPVHLTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro binding affinity for human thrombin.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 568.72, ALogP 3.58, HBA 6, HBD 3, PSA 111.63, QED 0.29
Compound (SMILES): CCCNC[C@H](Cc1ccccc1)Nc1ccncc1S(=O)(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N1CCC(CCF)CC1
InChIKey: XYRUNBCIDWUSPO-SMCANUKXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro binding affinity for human thrombin.
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 624.83, ALogP 4.17, HBA 7, HBD 4, PSA 129.45, QED 0.14
Compound (SMILES): O=C1Cc2c([nH]c3ccc(C(F)(F)F)cc23)-c2cc(I)ccc2N1
InChIKey: BHZJERIYLOTNFQ-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 = 2197.86 nM (pChEMBL 5.659999847412109)
Descriptors: MW 442.18, ALogP 4.95, HBA 1, HBD 2, PSA 44.89, QED 0.48
Compound (SMILES): COC(=O)/C=C/c1ccc2c(c1)-c1[nH]c3ccc(C(F)(F)F)cc3c1CC(=O)N2
InChIKey: DJCQWLAUTLNODY-XVNBXDOJSA-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 = 349.95 nM (pChEMBL 6.460000038146973)
Descriptors: MW 400.36, ALogP 4.53, HBA 3, HBD 2, PSA 71.19, QED 0.49
Compound (SMILES): N#Cc1ccc2c(c1)-c1[nH]c3ccccc3c1CC(=O)N2
InChIKey: UQYAOCPYYWTPID-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 = 1300.17 nM (pChEMBL 5.889999866485596)
Descriptors: MW 273.3, ALogP 3.2, HBA 2, HBD 2, PSA 68.68, QED 0.66
Compound (SMILES): O=C(O)C[C@@](O)(C[C@H](O)CCCCCCc1ccc(Cl)cc1OCc1ccccc1)C(=O)O
InChIKey: AJHJFBBIYGHUOD-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 478.97, ALogP 4.45, HBA 5, HBD 4, PSA 124.29, QED 0.28
Compound (SMILES): O=C(O)CCCCO/N=C(\Cn1ccnc1)c1ccccn1
InChIKey: GFZADAUSKRRDKH-NBVRZTHBSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: In vitro inhibition of thromboxane-A2 synthase in rat whole blood during clotting at 37 degrees Centigrade
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 302.33, ALogP 1.95, HBA 6, HBD 1, PSA 89.6, QED 0.43
Compound (SMILES): O=C(O)CCCCCO/N=C(\Cn1ccnc1)C1CCCCC1
InChIKey: SIHUESYHNPVKJK-KNTRCKAVSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: In vitro inhibition of thromboxane-A2 synthase in rat whole blood during clotting at 37 degrees Centigrade
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 321.42, ALogP 3.48, HBA 5, HBD 1, PSA 76.71, QED 0.41
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc2cc(S(N)(=O)=O)oc2c1
InChIKey: HHCCIHUEMGXQMD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against carbonic anhydrase II
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 297.33, ALogP 2.03, HBA 5, HBD 1, PSA 99.6, QED 0.68
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc2sc(S(N)(=O)=O)cc2c1
InChIKey: SWWNBZDTOZWWAB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against carbonic anhydrase II
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 313.4, ALogP 2.5, HBA 5, HBD 1, PSA 86.46, QED 0.68
Compound (SMILES): O=c1ccc(-n2ccnc2)nn1CCCCCCCN1CCN(c2ccccc2Cl)CC1
InChIKey: QUZJDTWGCMBFBE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor by displacing [3H]8-OH-DPAT radioligand in rat cortex membrane
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 455.01, ALogP 3.86, HBA 7, HBD 0, PSA 59.19, QED 0.44
Compound (SMILES): O[C@@H]([C@H](O)[C@@H](Cc1ccccc1)OCc1ccccc1)[C@@H](Cc1ccccc1)OCc1ccccc1
InChIKey: UCGMCPKWNDAGPA-SEVDZJIVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 482.62, ALogP 5.36, HBA 4, HBD 2, PSA 58.92, QED 0.27
Compound (SMILES): O=c1ccc(-n2cnc3ccccc32)nn1CCCCCCCN1CCN(c2ccccc2Cl)CC1
InChIKey: HXEMBPCLUCEGFZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor by displacing [3H]8-OH-DPAT radioligand in rat cortex membrane
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 505.07, ALogP 5.01, HBA 7, HBD 0, PSA 59.19, QED 0.28
Compound (SMILES): N=C(N)c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4cccnc4)s3)C2=O)c1
InChIKey: MKXLWSHXRLAPHM-INIZCTEOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor Xa
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 471.56, ALogP 1.88, HBA 7, HBD 4, PSA 149.47, QED 0.31
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: XIICZRFRBMAXPZ-KLWWGASFSA-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 = 4549.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 933.03, ALogP -3.89, HBA 13, HBD 12, PSA 387.95, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C)C(=O)O
InChIKey: AMRIIUCMRBUVQK-CSNPJZAQSA-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 = 5000.35 nM (pChEMBL 5.300000190734863)
Descriptors: MW 960.17, ALogP -1.38, HBA 12, HBD 13, PSA 355, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)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: FRQSELZKOXSTOG-NXBLSTAHSA-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 = 1.698 nM (pChEMBL 8.770000457763672)
Descriptors: MW 1088.32
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)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: FBCNJZWKVKBWHO-XLPSYNRASA-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 = 4.898 nM (pChEMBL 8.3100004196167)
Descriptors: MW 1065.28
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: WYWBQNQJJKJARG-QVNLPWICSA-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 = 9.29 nM (pChEMBL 8.029999732971191)
Descriptors: MW 888.03, ALogP -2.01, HBA 12, HBD 10, PSA 319, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)C(=O)O
InChIKey: HVUSPTXVKJVJLC-KFFSJVQZSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 994.29, ALogP 0.59, HBA 13, HBD 11, PSA 307.56, QED 0.05
Compound (SMILES): CCC(Cc1ccc(OC)c(C(=O)NCc2ccccc2)c1)C(=O)O
InChIKey: KSSKJPBWYYGQIV-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 341.41, ALogP 3.28, HBA 3, HBD 2, PSA 75.63, QED 0.77
Compound (SMILES): OC1(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NC4CCCCC4)n3)o2)CCNCC1
InChIKey: PAMFVTMRLSXPFM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 437.52, ALogP 4.25, HBA 7, HBD 3, PSA 96.1, QED 0.55
Compound (SMILES): O=C(O)CC(O)(CSCCCCCNc1ccc(Cl)cc1Cl)C(=O)O
InChIKey: BCWRTWBLBWGDPZ-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 410.32, ALogP 3.6, HBA 5, HBD 4, PSA 106.86, QED 0.39
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CS2
InChIKey: JPFUTCKBWPEHMJ-JLHYYAGUSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Transcriptional activation in CV-1 cells expressing RAR-alpha receptor
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 324.45, ALogP 5.33, HBA 2, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): CCN1CCN(C2Cn3cccc3Sc3ccc(F)cc32)CC1
InChIKey: HXNZZHNYAXGYCA-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 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 331.46, ALogP 3.47, HBA 4, HBD 0, PSA 11.41, QED 0.84
Compound (SMILES): COc1ccc2c(c1)C=C(CN(O)C(N)=O)CO2
InChIKey: RQCRACKRJFXMBX-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 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 250.25, ALogP 1.24, HBA 4, HBD 2, PSA 85.02, QED 0.62
Compound (SMILES): NC(=O)N(O)CC1=Cc2cc(OCc3ccc(C(F)(F)F)cc3)ccc2OC1
InChIKey: IGMADJRUJCQGKS-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 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 394.35, ALogP 3.83, HBA 4, HBD 2, PSA 85.02, QED 0.6
Compound (SMILES): NC(=O)N(O)CC1=Cc2cc(OCc3ccccc3)ccc2OC1
InChIKey: OWWYHPLWXQHOIS-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 326.35, ALogP 2.81, HBA 4, HBD 2, PSA 85.02, QED 0.65
Compound (SMILES): COc1ccc2c(c1)OCC(C(=O)N(C)O)=C2
InChIKey: BAVLTNAWWJMAPW-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 235.24, ALogP 1.32, HBA 4, HBD 1, PSA 59, QED 0.62
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)O
InChIKey: AYARWZFGXHSQNT-IZVYDTQKSA-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 = 11.09 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1195.35
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)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: NTULWFPTTXVJIG-LTPMYWCMSA-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 = 11.51 nM (pChEMBL 7.940000057220459)
Descriptors: MW 1090.25
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O)C(C)C
InChIKey: ABAHBPDRGKVNFJ-VVBJDMAZSA-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 = 11.69 nM (pChEMBL 7.929999828338623)
Descriptors: MW 976.21, ALogP -0.64, HBA 13, HBD 10, PSA 319, QED 0.06
Compound (SMILES): COc1ccc(NS(=O)(=O)C(F)(F)F)cc1C[C@H]1[C@@H](O)c2cc(/C=C/c3ccc4ccc(Cl)cc4n3)ccc2OC1(C)C
InChIKey: KLXSFMWSUFMGKA-SXFUJLSXSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 633.09, ALogP 7.39, HBA 6, HBD 2, PSA 97.75, QED 0.22
Compound (SMILES): COc1cc(Cl)ccc1CCCCCC[C@@H](O)C[C@](O)(CC(=O)O)C(=O)O
InChIKey: GHVBINRZNUKALH-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 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 402.87, ALogP 2.88, HBA 5, HBD 4, PSA 124.29, QED 0.37
Compound (SMILES): CCCCc1nn(Cc2ccccc2)c(C(=O)OCC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: CRLOWBCKQSDTIH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Evaluation of Angiotensin II antagonistic activity by displacement of [125I]-Sar Ile-AII at the rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 520.64, ALogP 5.89, HBA 7, HBD 1, PSA 98.58, QED 0.22
Compound (SMILES): Nc1[nH]cnc2nnc(Nc3cccc(Cl)c3)c1-2
InChIKey: ZDNMTYMNWKRHQA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor tyrosine kinase.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 260.69, ALogP 2.28, HBA 5, HBD 3, PSA 92.51, QED 0.66
Compound (SMILES): Clc1cccc(Nc2[nH]nc3ncnc(Nc4ccccc4)c23)c1
InChIKey: XCZCKVIRXXMKJC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor tyrosine kinase.
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 336.79, ALogP 4.49, HBA 5, HBD 3, PSA 78.52, QED 0.51
Compound (SMILES): Oc1cccc(-c2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)c1
InChIKey: DVMBLTDKHALLLH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor tyrosine kinase.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 337.77, ALogP 4.12, HBA 5, HBD 3, PSA 86.72, QED 0.52
Compound (SMILES): NCC(=O)c1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3
InChIKey: GGNVIBMEPZDVAK-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 = 41020.41 nM (pChEMBL 4.389999866485596)
Descriptors: MW 305.34, ALogP 2.47, HBA 3, HBD 3, PSA 87.98, QED 0.64
Compound (SMILES): CC1Oc2ccc(OCc3ccccc3)cc2C=C1CN(O)C(N)=O
InChIKey: XYROCJNDELRQQB-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 340.38, ALogP 3.2, HBA 4, HBD 2, PSA 85.02, QED 0.65
Compound (SMILES): O=C(O)[C@@H](O)[C@@](O)(C[C@H](O)CCCCCCc1ccc(Cl)cc1Cl)C(=O)O
InChIKey: FSTNIQHDAAZYDX-SIIHOXLZSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 423.29, ALogP 2.5, HBA 5, HBD 5, PSA 135.29, QED 0.33
Compound (SMILES): O=C(O)[C@H](O)[C@@](O)(C[C@H](O)CCCCCCc1ccc(Cl)cc1Cl)C(=O)O
InChIKey: FSTNIQHDAAZYDX-XUWXXGDYSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 423.29, ALogP 2.5, HBA 5, HBD 5, PSA 135.29, QED 0.33
Compound (SMILES): O=C(O)CC(O)(CSCCCCCCc1ccc(Cl)cc1[N+](=O)[O-])C(=O)O
InChIKey: YLGDVICWNSZSHH-UHFFFAOYSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibitory activity against rat ATP-Citrate Lyase activity was measured by the maleate dehydrogenase catalyzed reduction of oxaloacetate by NADH
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 419.88, ALogP 3.37, HBA 6, HBD 3, PSA 137.97, QED 0.25
Compound (SMILES): CCC(Cc1ccc(OC)c(C(=O)NCCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: VJMQPSAWRWCRIL-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 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 423.43, ALogP 4.34, HBA 3, HBD 2, PSA 75.63, QED 0.63
Compound (SMILES): CCNC[C@H](Cc1ccccc1)Nc1ccncc1S(=O)(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N1CCC(CCF)CC1
InChIKey: BXWUQWZMFUCDQO-JDXGNMNLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro binding affinity for human thrombin.
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 610.8, ALogP 3.78, HBA 7, HBD 4, PSA 129.45, QED 0.19
Compound (SMILES): CN(C)C[C@H](Cc1ccccc1)Nc1ccncc1S(=O)(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N1CCC(CCF)CC1
InChIKey: ZDUIYOOIYWJNBM-JDXGNMNLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro binding affinity for human thrombin.
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 610.8, ALogP 3.74, HBA 7, HBD 3, PSA 120.66, QED 0.24
Compound (SMILES): Nc1nc2c([N+](=O)[O-])cccc2n2c(=O)n(-c3ccc([N+](=O)[O-])cc3)nc12
InChIKey: MACKWJKQZXXELD-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 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 367.28, ALogP 1.43, HBA 10, HBD 1, PSA 164.49, QED 0.42
Compound (SMILES): Nc1nc2ccccc2n2c(=O)n(-c3ccc(O)cc3)nc12
InChIKey: ICVXFAOHTPSOBT-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 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 293.29, ALogP 1.32, HBA 7, HBD 2, PSA 98.44, QED 0.55
Compound (SMILES): CCOc1ccc(-n2nc3c(N)nc4ccccc4n3c2=O)cc1
InChIKey: XXZPOZVQJVJPCR-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 = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 321.34, ALogP 2.01, HBA 7, HBD 1, PSA 87.44, QED 0.62