lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCN(C(=O)OCc1ccccc1)C1CCN(CCC(CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: KBSWOGHNRPKEDN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 575.78, ALogP 5.77, HBA 5, HBD 0, PSA 70.16, QED 0.24
Compound (SMILES): CN(C[C@@H](CCN1CCC(N2CCOC2=O)CC1)c1ccccc1)S(=O)(=O)c1ccccc1
InChIKey: RBKFPXBLPYZBDH-JOCHJYFZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 471.62, ALogP 3.4, HBA 5, HBD 0, PSA 70.16, QED 0.56
Compound (SMILES): C[C@@H](Cc1ccccc1)n1c2ccccc2c2c(N)nc(-c3ccccc3)nc21
InChIKey: ZLDAYRVAIQOCCR-KRWDZBQOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Radioligand binding assay for [3H]-PIA affinity towards Adenosine A1 receptor of rat cerebral cortical membrane
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 378.48, ALogP 5.64, HBA 4, HBD 1, PSA 56.73, QED 0.44
Compound (SMILES): CC[C@H]1NC[C@@H](O)[C@@H]1O
InChIKey: DPKVFORGPDPGQG-HSUXUTPPSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Concentration that causes 50% inhibition of mammalian alpha-glucosidase (maltase) was determined in rat intestine
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 131.18, ALogP -0.91, HBA 3, HBD 3, PSA 52.49, QED 0.43
Compound (SMILES): CN(O)C(=O)Cc1ccc2c(c1)C(=O)c1ccccc1CO2
InChIKey: SMKZBAGZXFNCFF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase by measuring 5-HETE levels in RBL-1 cell-free supernatant
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 297.31, ALogP 2.2, HBA 4, HBD 1, PSA 66.84, QED 0.68
Compound (SMILES): C[C@@H](NC(=O)[C@]1(C(F)(F)F)C[C@](C)(Cl)C1)c1ccc(Br)cc1
InChIKey: LEYXBSWEVKZDEW-OWYVNGRQSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibitory activity against Scytalone dehydratase
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 398.65, ALogP 4.97, HBA 1, HBD 1, PSA 29.1, QED 0.72
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(COC(C)=O)C[S@@+]([O-])[C@H]12
InChIKey: NNIUGIKAJGEYIP-OIRPXASXSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration which is required to cause 50% inhibition of human leukocyte elastase (HLE) enzyme
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 359.4, ALogP 0.09, HBA 7, HBD 0, PSA 105.2, QED 0.4
Compound (SMILES): O=C(O)CCNC(=O)[C@@H](Cc1ccccc1)C[C@H](Cc1ccccc1)C(=O)O
InChIKey: JUUGRNXBMBREMY-OALUTQOASA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of enkephalinase activity in synaptic membranes prepared from rat striatum
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 383.44, ALogP 2.77, HBA 3, HBD 3, PSA 103.7, QED 0.55
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: QHSSQFJZPOJIOL-OEWGIKMGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV protease, using a peptide hydrolysis assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 559.71, ALogP 3.46, HBA 6, HBD 5, PSA 119.92, QED 0.25
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: QHSSQFJZPOJIOL-KTBGKDHWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV protease, using a peptide hydrolysis assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 559.71, ALogP 3.46, HBA 6, HBD 5, PSA 119.92, QED 0.25
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCO)[C@@H](C)c2ccccc2)c1
InChIKey: BGPBPVLKKWKESV-XPBCYZTKSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase DHFR in rat liver
Measurement: IC50 = 6510 nM (pChEMBL 5.190000057220459)
Descriptors: MW 439.95, ALogP 4.58, HBA 7, HBD 3, PSA 126.01, QED 0.35
Compound (SMILES): CC[C@H]1Cc2c(ccc(O)c2O)[C@H](CN)O1
InChIKey: YNUUJSAVGPCWBG-CPCISQLKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity using [125 I] SCH 23982 radioligand competitive binding assay on dopamine receptor D1
Measurement: Ki = 1760 nM (pChEMBL 5.75)
Descriptors: MW 223.27, ALogP 1.45, HBA 4, HBD 3, PSA 75.71, QED 0.66
Compound (SMILES): OC[C@H]1N[C@H](CO)[C@@H](O)C(O)[C@@H]1O
InChIKey: CLVUFWXGNIFGNC-KVTDHHQDSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibitory activity measured against alpha-glucosidase of rat intestinal maltase by colorimetric assay using the D-glucose oxidase-peroxidase method
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 193.2, ALogP -3.61, HBA 6, HBD 6, PSA 113.18, QED 0.27
Compound (SMILES): C=C1/C(=C/C=C2/CCC[C@@]3(C)C2CCC3[C@H](C)C[C@@H]2C[C@@](C)(O)C(=O)N2Cc2ccccc2)C[C@@H](O)C[C@@H]1O
InChIKey: NZGHXKMUEBZPLG-AOJXDVDGSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Gallus gallus
UniProt: O42392
Assay: In vitro relative binding affinity for chick intestinal vitamin D3 receptor compared to [3H]1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 533.75, ALogP 5.71, HBA 4, HBD 3, PSA 81, QED 0.44
Compound (SMILES): O=C(O)CN1CCCCC[C@H](N[C@@H](CCc2ccccc2)C(=O)O)C1=O
InChIKey: SLHZGQUSIZGOKT-HOTGVXAUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory concentration (isomer B) against Angiotensin I converting enzyme
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 362.43, ALogP 1.52, HBA 4, HBD 3, PSA 106.94, QED 0.65
Compound (SMILES): Cc1ccccc1[C@@H]1CC[C@H](C(=O)O)N1C(=O)CNC(=O)[C@@H](S)Cc1ccc(O)cc1
InChIKey: ORFNPOYNWDWXEI-ZCNNSNEGSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibition of neutral endopeptidase
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 442.54, ALogP 2.47, HBA 5, HBD 4, PSA 106.94, QED 0.49
Compound (SMILES): Cc1ccccc1[C@H]1CC[C@H](C(=O)O)N1C(=O)CNC(=O)[C@@H](S)Cc1ccccc1
InChIKey: WRLCVWPYCWOFQU-AQNXPRMDSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibition of neutral endopeptidase
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 426.54, ALogP 2.77, HBA 4, HBD 3, PSA 86.71, QED 0.59
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2ccccc2C1CN1CCCC1.O=C(O)C(O)C(O)C(=O)O
InChIKey: AWMJSBTWSRJJOZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-BRL 52537 from opioid receptor kappa site in guinea pig
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 403.35, ALogP 4.76, HBA 2, HBD 0, PSA 23.55, QED 0.74
Compound (SMILES): [N-]=[N+]=Nc1ccc(CC[C@@H](O)/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]2O)cc1I
InChIKey: MERCJSBMRYQOHG-FIHGYYOLSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Bos taurus
UniProt: P37289
Assay: Binding potency towards Prostaglandin F2 alpha receptor (competitive binding) with natural [3H]-PGF 2 alpha in bovine corpora lutea plasma membranes (BCLM)
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 555.41, ALogP 4.64, HBA 5, HBD 4, PSA 146.75, QED 0.07
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1)N1CCc2ccccc2[C@H]1CN1CCCC1
InChIKey: YOLQXHYBPFPWEI-OAQYLSRUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-BRL 52537 from opioid receptor kappa site in guinea pig
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 402.46, ALogP 4.47, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): CCO.CN(C)CC1c2ccccc2CCN1C(=O)Cc1ccc(Cl)c(Cl)c1.O=C(O)C(O)C(O)C(=O)O
InChIKey: JWVNTYAIFVDODJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-BRL 52537 from opioid receptor kappa site in guinea pig
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 377.32, ALogP 4.22, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)C2CC(=O)C1N2C
InChIKey: YBJTZWKCKAIXPV-QMENKUSVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to Dopamine transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 342.22, ALogP 2.91, HBA 4, HBD 0, PSA 46.61, QED 0.78
Compound (SMILES): COC(=O)CCC/C=C\C[C@@H]1C(/C=C/[C@H](O)CCCCc2ccccc2)[C@H](O)C[C@@H]1O
InChIKey: KNPLJGMVILBNGV-OUVCXTNYSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Bos taurus
UniProt: P37289
Assay: Binding potency towards PGF-2 alpha receptor (competitive binding) with natural [3H]-PGF 2 alpha in bovine corpora lutea plasma membranes (BCLM)
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 430.59, ALogP 3.96, HBA 5, HBD 3, PSA 86.99, QED 0.25
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1C(/C=C/[C@H](O)CCCCc2ccccc2)[C@H](O)C[C@@H]1O
InChIKey: FHWDBURJDRCBLO-JHBMHJAISA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Bos taurus
UniProt: P37289
Assay: Binding potency towards PGF-2 alpha receptor (competitive binding) with natural [3H]-PGF 2 alpha in bovine corpora lutea plasma membranes (BCLM)
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 416.56, ALogP 3.88, HBA 4, HBD 4, PSA 97.99, QED 0.29
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)N[C@H]2c3ccccc3C[C@H]2O)CCCCNC(=O)OCCC[C@@H]1C(=O)NO
InChIKey: DPCJFQJLMIPXPT-BFRACDOUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 532.64, ALogP 1.72, HBA 7, HBD 6, PSA 166.09, QED 0.25
Compound (SMILES): CS(=O)(=O)N[C@@H](COCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: LFXDKGYPGBYESW-OALUTQOASA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity against recombinant human Calpain-I receptor
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 404.49, ALogP 1.05, HBA 5, HBD 2, PSA 101.57, QED 0.55
Compound (SMILES): CCCCCCN1CCC[C@@H]1CNC(=O)c1cc(S(N)(=O)=O)cc2c1O[C@@H](C)C2
InChIKey: SHWNENMUVQNYBC-DOTOQJQBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 using as [3H]-spiperone radioligand.
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 423.58, ALogP 2.43, HBA 5, HBD 2, PSA 101.73, QED 0.59
Compound (SMILES): CCCCN1CCC[C@@H]1CNC(=O)c1cc(S(N)(=O)=O)cc2c1O[C@H](C)C2
InChIKey: ITVVMWXAZTUXIL-UKRRQHHQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 using as [3H]-spiperone radioligand.
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 395.53, ALogP 1.65, HBA 5, HBD 2, PSA 101.73, QED 0.73
Compound (SMILES): CCCCN1CCC[C@@H]1CNC(=O)c1cc(S(N)(=O)=O)cc2c1O[C@@H](C)C2
InChIKey: ITVVMWXAZTUXIL-DZGCQCFKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 using as [3H]-spiperone radioligand.
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 395.53, ALogP 1.65, HBA 5, HBD 2, PSA 101.73, QED 0.73
Compound (SMILES): CCN1CCC[C@@H]1CNC(=O)c1cc(S(N)(=O)=O)cc2c1O[C@@H](C)C2
InChIKey: KYDXJSDWCPSSJZ-WCQYABFASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 using as [3H]-spiperone radioligand.
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 367.47, ALogP 0.87, HBA 5, HBD 2, PSA 101.73, QED 0.8
Compound (SMILES): CCN1CCC[C@@H]1CNC(=O)c1cc(S(N)(=O)=O)cc2c1O[C@H](C)C2
InChIKey: KYDXJSDWCPSSJZ-DGCLKSJQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 using as [3H]-spiperone radioligand.
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 367.47, ALogP 0.87, HBA 5, HBD 2, PSA 101.73, QED 0.8
Compound (SMILES): CCCCCCN1CCC[C@@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC
InChIKey: ARSAADUCGPEJRE-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 using as [3H]-spiperone radioligand.
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 397.54, ALogP 2.12, HBA 5, HBD 2, PSA 101.73, QED 0.59
Compound (SMILES): CC[C@@](O)(C(=O)[O-])c1cc2n(c(=O)c1CO)Cc1cc3cc4c(cc3nc1-2)OCO4.[Na+]
InChIKey: WQMQVBDSWGBSTI-BOXHHOBZSA-M
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 410.38, ALogP 1.33, HBA 8, HBD 3, PSA 131.11, QED 0.46
Compound (SMILES): CC[C@@](O)(C(=O)[O-])c1cc2n(c(=O)c1CO)Cc1cc3c(N)c4c(cc3nc1-2)OCO4.[Na+]
InChIKey: OCQWLIIGGNGFFX-BOXHHOBZSA-M
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 425.4, ALogP 0.91, HBA 9, HBD 4, PSA 157.13, QED 0.35
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N)c4c(cc3nc2-1)OCO4
InChIKey: IUEWJJAAIDMQGL-NRFANRHFSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 407.38, ALogP 1.39, HBA 9, HBD 2, PSA 125.9, QED 0.36
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(Cl)cccc3nc2-1
InChIKey: JAIAKOFIBHDLCA-FQEVSTJZSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 382.8, ALogP 2.73, HBA 6, HBD 1, PSA 81.42, QED 0.51
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c([N+](=O)[O-])c4c(cc3nc2-1)OCO4
InChIKey: DMUCLZLYDBNSRL-NRFANRHFSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 437.36, ALogP 1.72, HBA 10, HBD 1, PSA 143.02, QED 0.28
Compound (SMILES): CC(C)OC(=O)[C@@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1cccc2ccccc12
InChIKey: NQXSBCTYTMQGGJ-BSRAHXRFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested for inhibition of renin from human
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 689.85, ALogP 3.47, HBA 8, HBD 4, PSA 162.95, QED 0.18
Compound (SMILES): CCCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)CCP(=O)(O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)CNC1=O
InChIKey: QLXCQCDAJMULKF-MOUTVQLLSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of bacterial collagenase from corynebacterium rathaii
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 603.66, ALogP 1.12, HBA 6, HBD 4, PSA 165.22, QED 0.37
Compound (SMILES): C[C@H]1OC(=O)N(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@H]1c1ccc(F)c(F)c1
InChIKey: DTYAFBJXWWLRMA-WAIKUNEKSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Tested for binding affinity against recombinant human Alpha-1A adrenergic receptor using [125I]HEAT in competition binding assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 475.51, ALogP 4.97, HBA 4, HBD 1, PSA 61.88, QED 0.6
Compound (SMILES): O=C1COCC2=C1[C@@H](c1ccc(F)c(Br)c1)C1=C(COC1=O)N2
InChIKey: ICYHUFIOOVJJSS-CYBMUJFWSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 380.17, ALogP 1.94, HBA 5, HBD 1, PSA 64.63, QED 0.75
Compound (SMILES): CN1CCC[C@]12CCc1ccncc12
InChIKey: SMDHPOLPEFJKFZ-GFCCVEGCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from Nicotinic acetylcholine receptor alpha4-beta2 in rat forebrain
Measurement: Ki = 4.79 nM (pChEMBL 8.319999694824219)
Descriptors: MW 188.27, ALogP 1.95, HBA 2, HBD 0, PSA 16.13, QED 0.62
Compound (SMILES): c1cc2c(cn1)[C@@]1(CCCN1)CC2
InChIKey: ZUOIZGUVVOQOLH-LLVKDONJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from Nicotinic acetylcholine receptor alpha4-beta2 in rat forebrain
Measurement: Ki = 53.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 174.25, ALogP 1.61, HBA 2, HBD 1, PSA 24.92, QED 0.65
Compound (SMILES): c1cc2c(cn1)[C@H]1N3CCC1(CC3)C2
InChIKey: VDPRNOVYVHJOKQ-LLVKDONJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from Nicotinic acetylcholine receptor alpha4-beta2 in rat forebrain
Measurement: Ki = 962 nM (pChEMBL 6.019999980926514)
Descriptors: MW 186.26, ALogP 1.77, HBA 2, HBD 0, PSA 16.13, QED 0.61
Compound (SMILES): O=C1OC2(CCN(Cc3ccccc3)CC2)c2csc(-c3cccc4ccccc34)c21
InChIKey: ZTFVDHZAPWPCOA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-Pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 425.55, ALogP 6.23, HBA 4, HBD 0, PSA 29.54, QED 0.36
Compound (SMILES): O=C1OC2(CCN(Cc3ccccc3)CC2)c2c1csc2-c1cccc2ccccc12
InChIKey: IDDBHBXBEFYPME-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-Pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 639 nM (pChEMBL 6.190000057220459)
Descriptors: MW 425.55, ALogP 6.23, HBA 4, HBD 0, PSA 29.54, QED 0.36
Compound (SMILES): O=C1OC2(CCN(Cc3ccccc3)CC2)c2c(-c3cccc4ccccc34)sc(-c3cccc4ccccc34)c21
InChIKey: GNAKZZHCWFELFA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-Pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 784 nM (pChEMBL 6.110000133514404)
Descriptors: MW 551.71, ALogP 9.05, HBA 4, HBD 0, PSA 29.54, QED 0.2
Compound (SMILES): O=C1OC2(CCN(Cc3ccccc3)CC2)c2csc(-c3ccc(-c4ccccc4)cc3)c21
InChIKey: BOYZHRDEQHRDPK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-Pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 777 nM (pChEMBL 6.110000133514404)
Descriptors: MW 451.59, ALogP 6.74, HBA 4, HBD 0, PSA 29.54, QED 0.32
Compound (SMILES): O=C1OC2(CCN(Cc3ccccc3)CC2)c2c1csc2-c1ccc(-c2ccccc2)cc1
InChIKey: MLGIRSAIRRJISO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-Pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 451.59, ALogP 6.74, HBA 4, HBD 0, PSA 29.54, QED 0.32
Compound (SMILES): O=C1OC2(CCN(Cc3ccccc3)CC2)c2c(-c3ccc(-c4ccccc4)cc3)sc(-c3ccc(-c4ccccc4)cc3)c21
InChIKey: VUUZYEKQYFQPPB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-Pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 603.79, ALogP 10.08, HBA 4, HBD 0, PSA 29.54, QED 0.18
Compound (SMILES): O=C1Cc2cscc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: HXAXLNIPRJBQGU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-Pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 313.42, ALogP 3.34, HBA 4, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): O=C1Cc2ccsc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: GWWLKZDVFITTRM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-Pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 313.42, ALogP 3.34, HBA 4, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): O=C1OC2(CCN(Cc3ccccc3)CC2)c2cscc21
InChIKey: MELWOGYBHRQDIQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-Pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 299.39, ALogP 3.41, HBA 4, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): O=C1Cc2c(csc2-c2ccccc2)C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: ZNCKUYLUBFVNNU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-Pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 389.52, ALogP 5.01, HBA 4, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): COc1ccc(-c2scc3c2CC(=O)OC32CCN(Cc3ccccc3)CC2)cc1
InChIKey: XVKYOZWJWPOIRY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-Pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 419.55, ALogP 5.01, HBA 5, HBD 0, PSA 38.77, QED 0.56
Compound (SMILES): N#Cc1ccc(-c2scc3c2CC(=O)OC32CCN(Cc3ccccc3)CC2)cc1
InChIKey: QWYGBHRPVBNOCZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-Pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 414.53, ALogP 4.88, HBA 5, HBD 0, PSA 53.33, QED 0.57
Compound (SMILES): O=C1Cc2c(csc2-c2ccc(-c3ccccc3)cc2)C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: MUJWUCNKMGYWEM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-Pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 465.62, ALogP 6.67, HBA 4, HBD 0, PSA 29.54, QED 0.32
Compound (SMILES): O=C1Cc2cc(-c3ccccc3)sc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: ZYYIIINQXUTCOU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-Pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 389.52, ALogP 5.01, HBA 4, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): O=C1Cc2c(-c3ccccc3)csc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: CJZASKDQLIDKFO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-Pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 389.52, ALogP 5.01, HBA 4, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): COc1ccc(-c2csc3c2CC(=O)OC32CCN(Cc3ccccc3)CC2)cc1
InChIKey: MNBVQPGEGWFZQL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-Pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 419.55, ALogP 5.01, HBA 5, HBD 0, PSA 38.77, QED 0.56
Compound (SMILES): O=C1OC2(CCN(Cc3ccccc3)CC2)c2csc(-c3ccccc3)c21
InChIKey: MGBUMKVZJQLVHD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-Pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 375.49, ALogP 5.08, HBA 4, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): CCCC(=O)Nc1cc(NS(=O)(=O)c2cccs2)cc(-c2csc(=O)[nH]2)c1
InChIKey: KWWYOIOTRAVAHK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FITC-labeled (+)-JQ1 from bromodomain BRD4(1) (unknown origin) expressed in Escherichia coli BL21(DE3) after 4 hrs by fluorescence anisotropy assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 423.54, ALogP 3.7, HBA 6, HBD 3, PSA 108.13, QED 0.54
Compound (SMILES): CN1C(=O)CC2(CC(C)(C)Cc3ccc(-c4cncc(Cl)c4)cc32)N=C1N
InChIKey: DYJMRYUXJYQJSH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-Tyr-Glu-Val-His-His-Gln-Lys-Leu peptide as substrate incubated for 15 mins prior to substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 32863 nM (pChEMBL 4.480000019073486)
Descriptors: MW 382.89, ALogP 3.75, HBA 4, HBD 1, PSA 71.58, QED 0.82
Compound (SMILES): CC1(C)Cc2ccc(-c3cncc(F)c3)cc2C2(COC(N)=N2)C1
InChIKey: GVUGSHHDPCGBJP-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing wild type APP assessed as level of amyloid beta (1 to 40) after 48 hrs by HTRF assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 325.39, ALogP 3.4, HBA 4, HBD 1, PSA 60.5, QED 0.87
Compound (SMILES): CC1(C)Cc2ccc(-c3cccnc3F)cc2C2(COC(N)=N2)C1
InChIKey: CWDVWPCLVARJIH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing wild type APP assessed as level of amyloid beta (1 to 40) after 48 hrs by HTRF assay
Measurement: EC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 325.39, ALogP 3.4, HBA 4, HBD 1, PSA 60.5, QED 0.82
Compound (SMILES): CC1(C)Cc2ccc(-c3cncnc3)cc2C2(COC(N)=N2)C1
InChIKey: INXKKZAEXZKHNZ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing wild type APP assessed as level of amyloid beta (1 to 40) after 48 hrs by HTRF assay
Measurement: EC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 308.39, ALogP 2.66, HBA 5, HBD 1, PSA 73.39, QED 0.88
Compound (SMILES): CN1C(=O)[C@]2(CC(C)(C)Oc3ccc(-c4cncc(Cl)c4)cc32)N=C1N
InChIKey: PKQGPMLILUJFKM-LJQANCHMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing wild type APP assessed as level of amyloid beta (1 to 40) after 48 hrs by HTRF assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 370.84, ALogP 2.95, HBA 5, HBD 1, PSA 80.81, QED 0.84
Compound (SMILES): CN1C(=O)[C@]2(CC(C)(C)Cc3ccc(-c4cccc(C#N)c4)cc32)N=C1N
InChIKey: KITXOXOZOIMSTQ-JOCHJYFZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing wild type APP assessed as level of amyloid beta (1 to 40) after 48 hrs by HTRF assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 358.45, ALogP 3.18, HBA 4, HBD 1, PSA 82.48, QED 0.85
Compound (SMILES): CN1C(=O)[C@]2(CC(C)(C)Cc3ccc(-c4cccnc4F)cc32)N=C1N
InChIKey: QOSNPHUJYRNMGO-HXUWFJFHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing wild type APP assessed as level of amyloid beta (1 to 40) after 48 hrs by HTRF assay
Measurement: EC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 352.41, ALogP 2.84, HBA 4, HBD 1, PSA 71.58, QED 0.8
Compound (SMILES): CN1C(=O)[C@]2(CC(C)(C)Cc3ccc(-c4cncnc4)cc32)N=C1N
InChIKey: UPOMBIAVTOFWMY-LJQANCHMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing wild type APP assessed as level of amyloid beta (1 to 40) after 48 hrs by HTRF assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 335.41, ALogP 2.1, HBA 5, HBD 1, PSA 84.47, QED 0.86
Compound (SMILES): CC1(C)Cc2ccc(-c3cncnc3)cc2[C@@]2(COC(N)=N2)C1
InChIKey: INXKKZAEXZKHNZ-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing wild type APP assessed as level of amyloid beta (1 to 40) after 48 hrs by HTRF assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 308.39, ALogP 2.66, HBA 5, HBD 1, PSA 73.39, QED 0.88
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Sc3ccc(-c4cc(F)cc(Cl)c4)cc32)N=C1N
InChIKey: GXJIAAQHNJAEQT-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing wild type APP assessed as level of amyloid beta (1 to 40) after 48 hrs by HTRF assay
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 403.91, ALogP 4.4, HBA 4, HBD 1, PSA 58.69, QED 0.77
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Cc3ccc(-c4cc(F)cc(Cl)c4)cc32)N=C1N
InChIKey: XCWNHCCHTWHNEC-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing wild type APP assessed as level of amyloid beta (1 to 40) after 48 hrs by HTRF assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 385.87, ALogP 4.1, HBA 3, HBD 1, PSA 58.69, QED 0.8
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Sc3ccc(-c4cccc(C#N)c4)cc32)N=C1N
InChIKey: BHAHIONIGQVZOZ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing wild type APP assessed as level of amyloid beta (1 to 40) after 48 hrs by HTRF assay
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 376.49, ALogP 3.48, HBA 5, HBD 1, PSA 82.48, QED 0.83
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Cc3ccc(-c4cccc(C#N)c4)cc32)N=C1N
InChIKey: KITXOXOZOIMSTQ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing wild type APP assessed as level of amyloid beta (1 to 40) after 48 hrs by HTRF assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 358.45, ALogP 3.18, HBA 4, HBD 1, PSA 82.48, QED 0.85
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Cc3ccc(-c4cccnc4F)cc32)N=C1N
InChIKey: QOSNPHUJYRNMGO-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing wild type APP assessed as level of amyloid beta (1 to 40) after 48 hrs by HTRF assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 352.41, ALogP 2.84, HBA 4, HBD 1, PSA 71.58, QED 0.8
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Sc3ccc(-c4cncc(Cl)c4)cc32)N=C1N
InChIKey: CAPHIWIAVKZGOU-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing wild type APP assessed as level of amyloid beta (1 to 40) after 48 hrs by HTRF assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 386.91, ALogP 3.66, HBA 5, HBD 1, PSA 71.58, QED 0.81
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Cc3ccc(-c4cncc(Cl)c4)cc32)N=C1N
InChIKey: NDXIZMXUTQMJAP-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing wild type APP assessed as level of amyloid beta (1 to 40) after 48 hrs by HTRF assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 368.87, ALogP 3.36, HBA 4, HBD 1, PSA 71.58, QED 0.84
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Sc3ccc(-c4cncnc4)cc32)N=C1N
InChIKey: IZLPDQBUWJIUNQ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing wild type APP assessed as level of amyloid beta (1 to 40) after 48 hrs by HTRF assay
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 353.45, ALogP 2.4, HBA 6, HBD 1, PSA 84.47, QED 0.85
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Cc3ccc(-c4cncnc4)cc32)N=C1N
InChIKey: UPOMBIAVTOFWMY-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing wild type APP assessed as level of amyloid beta (1 to 40) after 48 hrs by HTRF assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 335.41, ALogP 2.1, HBA 5, HBD 1, PSA 84.47, QED 0.86
Compound (SMILES): CN1C(=O)C2(CC(C)(C)C(=O)c3ccc(-c4cncnc4)cc32)N=C1N
InChIKey: WLPRMBUVPLHGAI-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing wild type APP assessed as level of amyloid beta (1 to 40) after 48 hrs by HTRF assay
Measurement: EC50 = 3208 nM (pChEMBL 5.489999771118164)
Descriptors: MW 349.39, ALogP 1.74, HBA 6, HBD 1, PSA 101.54, QED 0.84
Compound (SMILES): CN1C(=O)C2(CC(C)(C)C(F)(F)c3ccc(-c4cncnc4)cc32)N=C1N
InChIKey: VCWNHNVDZQGTBB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing wild type APP assessed as level of amyloid beta (1 to 40) after 48 hrs by HTRF assay
Measurement: EC50 = 1884 nM (pChEMBL 5.71999979019165)
Descriptors: MW 371.39, ALogP 2.65, HBA 5, HBD 1, PSA 84.47, QED 0.84
Compound (SMILES): CCN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cccc(Cl)c4)cc32)N=C1N
InChIKey: LVSDEOGFBMASFA-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing wild type APP assessed as level of amyloid beta (1 to 40) after 48 hrs by HTRF assay
Measurement: EC50 = 1596 nM (pChEMBL 5.800000190734863)
Descriptors: MW 383.88, ALogP 3.94, HBA 4, HBD 1, PSA 67.92, QED 0.85
Compound (SMILES): CC1(C)CC2(N=C(N)N(CC(F)(F)F)C2=O)c2cc(-c3cccc(Cl)c3)ccc2O1
InChIKey: GHARMVZBQPOGLS-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human spleen cathepsin D using 5-FAM/QXL as peptide substrate after 1 hr by FRET assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 437.85, ALogP 4.48, HBA 4, HBD 1, PSA 67.92, QED 0.75
Compound (SMILES): COCCN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cccc(Cl)c4)cc32)N=C1N
InChIKey: MPMKSKFOWRGWNB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing wild type APP assessed as level of amyloid beta (1 to 40) after 48 hrs by HTRF assay
Measurement: EC50 = 1643 nM (pChEMBL 5.78000020980835)
Descriptors: MW 413.91, ALogP 3.57, HBA 5, HBD 1, PSA 77.15, QED 0.83
Compound (SMILES): CC(=O)N1CCC(CN2C(=O)C3(CC(C)(C)Oc4ccc(-c5cccc(Cl)c5)cc43)N=C2N)CC1
InChIKey: ZWVDHKMVDCTBOB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing wild type APP assessed as level of amyloid beta (1 to 40) after 48 hrs by HTRF assay
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 495.02, ALogP 4.18, HBA 5, HBD 1, PSA 88.23, QED 0.69
Compound (SMILES): CC1(C)Cc2ccc(-c3cncc(Cl)c3)cc2C2(COC(N)=N2)C1
InChIKey: HANZPKHAZCWEQZ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing wild type APP assessed as level of amyloid beta (1 to 40) after 48 hrs by HTRF assay
Measurement: EC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 341.84, ALogP 3.91, HBA 4, HBD 1, PSA 60.5, QED 0.85
Compound (SMILES): CC1(C)Cc2ccc(-c3cncc(Cl)c3)cc2C2(CSC(N)=N2)C1
InChIKey: GXHBPHNVZKIEND-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing wild type APP assessed as level of amyloid beta (1 to 40) after 48 hrs by HTRF assay
Measurement: EC50 = 896 nM (pChEMBL 6.050000190734863)
Descriptors: MW 357.91, ALogP 4.63, HBA 4, HBD 1, PSA 51.27, QED 0.81
Compound (SMILES): CC1(C)Cc2ccc(-c3cncc(Cl)c3)cc2C2(CCSC(N)=N2)C1
InChIKey: NNOWXMJGJLIDEA-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing wild type APP assessed as level of amyloid beta (1 to 40) after 48 hrs by HTRF assay
Measurement: EC50 = 971 nM (pChEMBL 6.010000228881836)
Descriptors: MW 371.94, ALogP 5.02, HBA 4, HBD 1, PSA 51.27, QED 0.77
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cc(F)cc(Cl)c4)cc32)N=C1N
InChIKey: YBGCQCRROHLRHP-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing wild type APP assessed as level of amyloid beta (1 to 40) after 48 hrs by HTRF assay
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 387.84, ALogP 3.69, HBA 4, HBD 1, PSA 67.92, QED 0.81
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cc(Cl)ccc4F)cc32)N=C1N
InChIKey: OUCIAEQJBJEZJE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing wild type APP assessed as level of amyloid beta (1 to 40) after 48 hrs by HTRF assay
Measurement: EC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 387.84, ALogP 3.69, HBA 4, HBD 1, PSA 67.92, QED 0.81
Compound (SMILES): CC(C)Oc1cccc(-c2ccc3c(c2)C2(CC(C)(C)O3)N=C(N)N(C)C2=O)c1
InChIKey: GCAUJEMXKJNLPV-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human spleen cathepsin D using 5-FAM/QXL as peptide substrate after 1 hr by FRET assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 393.49, ALogP 3.68, HBA 5, HBD 1, PSA 77.15, QED 0.86
Compound (SMILES): CCOc1cccc(-c2ccc3c(c2)C2(CC(C)(C)O3)N=C(N)N(C)C2=O)c1
InChIKey: YXCUYUJWKOPTTE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing wild type APP assessed as level of amyloid beta (1 to 40) after 48 hrs by HTRF assay
Measurement: EC50 = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 379.46, ALogP 3.3, HBA 5, HBD 1, PSA 77.15, QED 0.89
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cccc(C(F)(F)F)c4)cc32)N=C1N
InChIKey: ZKNFURWSEBVNEE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing wild type APP assessed as level of amyloid beta (1 to 40) after 48 hrs by HTRF assay
Measurement: EC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 403.4, ALogP 3.92, HBA 4, HBD 1, PSA 67.92, QED 0.78
Compound (SMILES): CSc1cccc(-c2ccc3c(c2)C2(CC(C)(C)O3)N=C(N)N(C)C2=O)c1
InChIKey: RWGJWBPBDZOMCK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing wild type APP assessed as level of amyloid beta (1 to 40) after 48 hrs by HTRF assay
Measurement: EC50 = 932 nM (pChEMBL 6.03000020980835)
Descriptors: MW 381.5, ALogP 3.62, HBA 5, HBD 1, PSA 67.92, QED 0.81
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cccc(OC(F)F)c4)cc32)N=C1N
InChIKey: VQNCDPHEWAYVDD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing wild type APP assessed as level of amyloid beta (1 to 40) after 48 hrs by HTRF assay
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 401.41, ALogP 3.5, HBA 5, HBD 1, PSA 77.15, QED 0.85
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cccc(F)c4)cc32)N=C1N
InChIKey: JFRILJOYQQJENP-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing wild type APP assessed as level of amyloid beta (1 to 40) after 48 hrs by HTRF assay
Measurement: EC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 353.4, ALogP 3.04, HBA 4, HBD 1, PSA 67.92, QED 0.86
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Oc3ccc(C4CCCCC4)cc32)N=C1N
InChIKey: BEGDFQNYAHOPGF-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing wild type APP assessed as level of amyloid beta (1 to 40) after 48 hrs by HTRF assay
Measurement: EC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 341.46, ALogP 3.28, HBA 4, HBD 1, PSA 67.92, QED 0.85
Compound (SMILES): CC(C)COc1ccc2c(c1)C1(CC(C)(C)O2)N=C(N)N(C)C1=O
InChIKey: KESHGUAKESOZTB-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human spleen cathepsin D using 5-FAM/QXL as peptide substrate after 1 hr by FRET assay
Measurement: IC50 = 16820 nM (pChEMBL 4.769999980926514)
Descriptors: MW 331.42, ALogP 2.26, HBA 5, HBD 1, PSA 77.15, QED 0.92
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Oc3ccc(N4CCCCC4)cc32)N=C1N
InChIKey: PBWVAQPISDVCQW-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-Tyr-Glu-Val-His-His-Gln-Lys-Leu peptide as substrate incubated for 15 mins prior to substrate addition measured after 2 hrs by HTRF assay
Measurement: IC50 = 8661 nM (pChEMBL 5.059999942779541)
Descriptors: MW 342.44, ALogP 2.22, HBA 5, HBD 1, PSA 71.16, QED 0.85
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cccnc4)cc32)N=C1N
InChIKey: IVIUBEQESHCKKY-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing wild type APP assessed as level of amyloid beta (1 to 40) after 48 hrs by HTRF assay
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 336.4, ALogP 2.29, HBA 5, HBD 1, PSA 80.81, QED 0.87
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4ccccn4)cc32)N=C1N
InChIKey: DCRSZXJBBQEETJ-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human spleen cathepsin D using 5-FAM/QXL as peptide substrate after 1 hr by FRET assay
Measurement: IC50 = 37940 nM (pChEMBL 4.420000076293945)
Descriptors: MW 336.4, ALogP 2.29, HBA 5, HBD 1, PSA 80.81, QED 0.87
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4ccncc4)cc32)N=C1N
InChIKey: XFVFKAMOKMDRPU-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human spleen cathepsin D using 5-FAM/QXL as peptide substrate after 1 hr by FRET assay
Measurement: IC50 = 49700 nM (pChEMBL 4.300000190734863)
Descriptors: MW 336.4, ALogP 2.29, HBA 5, HBD 1, PSA 80.81, QED 0.87
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cncc(Cl)c4)cc32)N=C1N
InChIKey: PKQGPMLILUJFKM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing wild type APP assessed as level of amyloid beta (1 to 40) after 48 hrs by HTRF assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 370.84, ALogP 2.95, HBA 5, HBD 1, PSA 80.81, QED 0.84
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cncc(C(F)(F)F)c4)cc32)N=C1N
InChIKey: KBLLATQOQMDKKW-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing wild type APP assessed as level of amyloid beta (1 to 40) after 48 hrs by HTRF assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 404.39, ALogP 3.31, HBA 5, HBD 1, PSA 80.81, QED 0.79
Compound (SMILES): CC#Cc1cncc(-c2ccc3c(c2)C2(CC(C)(C)O3)N=C(N)N(C)C2=O)c1
InChIKey: VHEAOFTYJBIZJK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing wild type APP assessed as level of amyloid beta (1 to 40) after 48 hrs by HTRF assay
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 374.44, ALogP 2.66, HBA 5, HBD 1, PSA 80.81, QED 0.78
Compound (SMILES): CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cccnc4F)cc32)N=C1N
InChIKey: DHZIIPKFSBNMSF-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing wild type APP assessed as level of amyloid beta (1 to 40) after 48 hrs by HTRF assay
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 354.39, ALogP 2.43, HBA 5, HBD 1, PSA 80.81, QED 0.8
Compound (SMILES): C=CCn1c(SCc2ccccc2)nc2c(c1=O)C(C)(C)Cc1ccccc1-2
InChIKey: JILNCQRSXPRIOQ-UHFFFAOYSA-N
Target: Streptokinase (SINGLE PROTEIN), Streptococcus pyogenes
UniProt: P96471
Assay: Inhibition of Streptococcus pyogenes UMAA2616 streptokinase assessed as cleavage of S-2403 to colored product p-nitroaniline after 2 hrs
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 388.54, ALogP 5.22, HBA 4, HBD 0, PSA 34.89, QED 0.34
Compound (SMILES): C=CCn1c(SCC)nc2c(c1=O)C(C)(C)Cc1ccccc1-2
InChIKey: GZVLJDIHXGMETB-UHFFFAOYSA-N
Target: Streptokinase (SINGLE PROTEIN), Streptococcus pyogenes
UniProt: P96471
Assay: Inhibition of Streptococcus pyogenes UMAA2616 streptokinase assessed as cleavage of S-2403 to colored product p-nitroaniline after 2 hrs
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 326.47, ALogP 4.04, HBA 4, HBD 0, PSA 34.89, QED 0.48
Compound (SMILES): C=CCn1c(NCC)nc2c(c1=O)C(C)(C)Cc1ccc(OC)cc1-2
InChIKey: SBPYBUKCNWFXCZ-UHFFFAOYSA-N
Target: Streptokinase (SINGLE PROTEIN), Streptococcus pyogenes
UniProt: P96471
Assay: Inhibition of Streptococcus pyogenes UMAA2616 streptokinase assessed as cleavage of S-2403 to colored product p-nitroaniline after 2 hrs
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 339.44, ALogP 3.37, HBA 5, HBD 1, PSA 56.15, QED 0.85