lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(C(=N)N)cc2)CC1
InChIKey: OGCGKERBEQPTBU-IOWSJCHKSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibition Assay: Inhibition of human C1r was determined by the method described in [0092]-[0098] using native human activated C1r complement component from Calbiochem at 100 nM and Val-Ser-Arg-pNA (S2314) at 16 mM, 12 mM, and 8 mM as substrate; results are reported as Ki values (nanomolar).
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 696.92, ALogP 2.17, HBA 7, HBD 7, PSA 198.61, QED 0.1
Compound (SMILES): CCCC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(C(=N)N)cc2)CC1
InChIKey: GWZGMZVWURNLOZ-JHOUSYSJSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibition Assay: Inhibition of human C1r was determined by the method described in [0092]-[0098] using native human activated C1r complement component from Calbiochem at 100 nM and Val-Ser-Arg-pNA (S2314) at 16 mM, 12 mM, and 8 mM as substrate; results are reported as Ki values (nanomolar).
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 709.96, ALogP 3.16, HBA 7, HBD 6, PSA 186.58, QED 0.1
Compound (SMILES): COC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(C(=N)N)cc2)CC1
InChIKey: ZTXALZIIFRKUGE-IOWSJCHKSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibition Assay: Inhibition of human C1r was determined by the method described in [0092]-[0098] using native human activated C1r complement component from Calbiochem at 100 nM and Val-Ser-Arg-pNA (S2314) at 16 mM, 12 mM, and 8 mM as substrate; results are reported as Ki values (nanomolar).
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 697.9, ALogP 2.6, HBA 8, HBD 6, PSA 195.81, QED 0.11
Compound (SMILES): CC(C)C(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(C(=N)N)cc2)CC1
InChIKey: RRYHCECMCWJEIU-JHOUSYSJSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition Assay: Inhibition of human aPC was determined by the method described in [0092]-[0098] using human activated protein C from Enzyme Research Laboratories at 2.2 nM and H-D-Lys(Cbo)-Pro-Arg-pNA (Pefachrome PCa) at 2 mM, 1 mM, and 0.5 mM as substrate; results are reported as Ki values (nanomolar).
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 709.96, ALogP 3.01, HBA 7, HBD 6, PSA 186.58, QED 0.11
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCCc2ccccc2)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: MCDKKKIUEGNSPK-AJQTZOPKSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition Assay: Inhibition of human C1s was determined by the method described in [0092]-[0098] using native human activated C1s complement component from Calbiochem at 29 nM and Val-Ser-Arg-pNA (S2314) at 8 mM, 6 mM, and 4 mM as substrate; results are reported as Ki values (nanomolar).
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 646.86, ALogP 3.36, HBA 6, HBD 6, PSA 166.27, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@H](NS(=O)(=O)Cc2ccccc2)c2ccccc2)cc1
InChIKey: BQJXMSPBOZFQJJ-URLMMPGGSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition Assay: The inhibitory effect for the individual enzymes was determined in analogy to a previously disclosed method (Stürzebecher et al., J. Med. Chem., 40, 3091-3099 (1997)).
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 604.78, ALogP 2.71, HBA 6, HBD 6, PSA 166.27, QED 0.12
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCc2cc[n+]([O-])cc2)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: DXGZDORACWBTJS-XZWHSSHBSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibition Assay: Inhibition of human C1r was determined by the method described in [0092]-[0098] using native human activated C1r complement component from Calbiochem at 100 nM and Val-Ser-Arg-pNA (S2314) at 16 mM, 12 mM, and 8 mM as substrate; results are reported as Ki values (nanomolar).
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 649.82, ALogP 1.61, HBA 7, HBD 6, PSA 193.21, QED 0.06
Compound (SMILES): COC(=O)N1CCC(CCC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(C(=N)N)cc2)CC1
InChIKey: BJSIWIFJSRFHPS-AJQTZOPKSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibition Assay: Inhibition of human C1r was determined by the method described in [0092]-[0098] using native human activated C1r complement component from Calbiochem at 100 nM and Val-Ser-Arg-pNA (S2314) at 16 mM, 12 mM, and 8 mM as substrate; results are reported as Ki values (nanomolar).
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 711.93, ALogP 2.99, HBA 8, HBD 6, PSA 195.81, QED 0.11
Compound (SMILES): COC(=O)c1cccc(CS(=O)(=O)N[C@H](CCCc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(C(=N)N)cc2)c1
InChIKey: JPGNXUNXIAMWMQ-JHOUSYSJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition Assay: Inhibition of human FXa was determined by the method described in [0092]-[0098] using activated human Factor X from Enzyme Research Laboratories at 5 mIU/mL and MeOCO-d-Cha-Gly-Arg-pNA (Pefachrome FXa) at 2 mM, 1 mM, and 0.5 mM as substrate; results are reported as Ki values (nanomolar).
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 704.89, ALogP 3.15, HBA 8, HBD 6, PSA 192.57, QED 0.07
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCCc2ccncc2)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: VNKFZBCCJJVXJG-IOWSJCHKSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibition Assay: Inhibition of human C1r was determined by the method described in [0092]-[0098] using native human activated C1r complement component from Calbiochem at 100 nM and Val-Ser-Arg-pNA (S2314) at 16 mM, 12 mM, and 8 mM as substrate; results are reported as Ki values (nanomolar).
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 647.85, ALogP 2.76, HBA 7, HBD 6, PSA 179.16, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCCn2cnnn2)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: RUUQARAMINJWGP-RRPNLBNLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition Assay: Inhibition of human FXa was determined by the method described in [0092]-[0098] using activated human Factor X from Enzyme Research Laboratories at 5 mIU/mL and MeOCO-d-Cha-Gly-Arg-pNA (Pefachrome FXa) at 2 mM, 1 mM, and 0.5 mM as substrate; results are reported as Ki values (nanomolar).
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 638.8, ALogP 0.81, HBA 10, HBD 6, PSA 209.87, QED 0.09
Compound (SMILES): CCCCS(=O)(=O)C[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: MWMGOQSAHFDXOV-BETUJISGSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of recombinant human CB1 receptor expressed in CHO cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 336.46, ALogP 2.39, HBA 5, HBD 1, PSA 78.95, QED 0.84
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](CS(=O)(=O)[C@@H]2CC[C@@H](C#N)C2)C1
InChIKey: HRRLZKHIEGDCQZ-APIJFGDWSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Caliper Enzyme Assay: Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovine serum albumin (BSA), 0.0005% Tween 20, 1 mM ATP and 1 μM peptide substrate. The JAK1 and TYK2 assays contained 1 μM of the IRStide peptide (5FAM-KKSRGDYMTMQID) and the JAK2 and JAK3 assays contained 1 μM of the JAKtide peptide (FITC-KGGEEEEYFELVKK). The assays were initiated by the addition of 20 nM JAK1, 1 nM JAK2, 1 nM JAK3 or 1 nM TYK2 enzyme and were incubated at room temperature for three hours for JAK1, 60 minutes for JAK2, 75 minutes for JAK3 or 135 minutes for TYK2. Enzyme concentrations and incubation times were optimized for each new enzyme preps and were modified slightly over time to ensure 20%-30% phosphorylation. The assays were stopped with a final concentration of 10 mM EDTA, 0.1% Coating Reagent and 100 mM HEPES, pH=7.4. The assay plates were placed on a Caliper Life Science Lab Chip 3000 (LC3000) instrument, and each well was sampled using appropriate separation conditions to measure the unphosphorylated and phosphorylated peptide.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 373.48, ALogP 2.28, HBA 6, HBD 1, PSA 102.74, QED 0.86
Compound (SMILES): [C-]#[N+]c1c(F)ccc(C2CN3CCN(C(=O)C4CCc5nc(-n6cnnn6)ccc54)CC3CO2)c1C
InChIKey: XWWASDINVKNEND-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Thallium Flux Assay: The ROMK channel functional thallium flux assay is performed in 384 wells, using the FLIPR-Tetra instrument. HEK-hKir1.1 cells are seeded in Poly-D-Lysine microplates and kept in a 37 C.-10% CO2 incubator overnight. On the day of the experiment, the growth media is replaced with the FluxOR reagent loading buffer and incubated, protected from light, at ambient temperature (23-25 C.) for 90 min. The loading buffer is replaced with assay buffer+/-test compound followed by 30 min incubation at ambient temperature, where the Thallium/Potassium stimulant is added to the microplate.Step Protocol  1. Seed HEK-hKir1.1 cells (50 ul at 20,000 cells/well) in 384-well PDL coated Microplates  2. Allow cells to adhere overnight in humidified 37 C./10% CO2 incubator  3. Completely remove cell growth media from microplate and replace with 25 ul loading buffer  4. Incubate Microplate at room temperature, protected form light, for 90 min  5.
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 488.53, ALogP 2.37, HBA 8, HBD 0, PSA 93.63, QED 0.52
Compound (SMILES): Cc1ccc(-c2ncccn2)c(C(=O)N2C3CCC2C(COc2ccccn2)C3)n1
InChIKey: WKBJARZMMUKHBI-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expressing rat orexin 1 receptor (Genebank accession number NM001525) or Chinese ovary cells (CHO) stably expressing human orexin 1 receptor (Genebank accession number NM001526) were grown to confluency in DMEM (Hyclone, cat #SH30022), 10% FBS, 1x Pen/Strep, 1x sodium pyruvate, 10 mM HEPES, 600 ug/mL G418 and DMEM/F12 (Gibco, Cat #11039), 10% FBS, 1x Pen/Strep, 600 ug/mL G418 media, respectively on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phosphate Buffered Saline 1x with Calcium and Magnesium, Cat # SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 5 min at 4 C.), the supernatant was aspirated and the pellets frozen and stored at -800 C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #11836145001) per 50 mL.
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 401.47, ALogP 3.31, HBA 6, HBD 0, PSA 81.1, QED 0.65
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C3CCC2C(COc2ccccn2)C3)n1
InChIKey: SPNVMISESJDLQJ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Genebank accession number NM001526) were grown to confluency in DMEM (Hyclone, cat #SH30022), 10% FBS, 1x Pen/Strep, 1x NaPyruvate, 10 mM HEPES, 600 ug/ml G418 media on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phosphate Buffered Saline 1x with Calcium and Magnesium, Cat # SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 5 min at 40 C.), the supernatant was aspirated and the pellets frozen and stored at -80 C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #11836145001) per 50 mL. Each cell pellet from a 15 cm plate was resuspended in 10 mL, stored on ice, and homogenized for 45 sec just prior to addition to the reactions. Competition binding experiments in 96 well polypropylene plates were performed using [3H]-EMPA (Moraveck Corporation, specific activity=29.6 Ci/mmol).
Measurement: Ki = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 390.45, ALogP 2.44, HBA 7, HBD 0, PSA 86.03, QED 0.67
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C3CCC2C(COc2ccc(F)cn2)C3)c1
InChIKey: FNSBFXNNFNCHOW-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expressing rat orexin 1 receptor (Genebank accession number NM001525) or Chinese ovary cells (CHO) stably expressing human orexin 1 receptor (Genebank accession number NM001526) were grown to confluency in DMEM (Hyclone, cat #SH30022), 10% FBS, 1x Pen/Strep, 1x sodium pyruvate, 10 mM HEPES, 600 ug/mL G418 and DMEM/F12 (Gibco, Cat #11039), 10% FBS, 1x Pen/Strep, 600 ug/mL G418 media, respectively on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phosphate Buffered Saline 1x with Calcium and Magnesium, Cat # SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 5 min at 4 C.), the supernatant was aspirated and the pellets frozen and stored at -800 C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #11836145001) per 50 mL.
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 407.45, ALogP 3.18, HBA 6, HBD 0, PSA 73.14, QED 0.65
Compound (SMILES): O=C(c1ccccc1-c1cccs1)N1C2CCC1C(COc1ccc(F)cn1)C2
InChIKey: JIEFEDOEWSOKJT-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human OX2R
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 408.5, ALogP 5.02, HBA 4, HBD 0, PSA 42.43, QED 0.6
Compound (SMILES): CCCOc1ccc([C@H]2CNC(=O)N2c2ccc3[nH]cnc3c2)cc1
InChIKey: XHIKZWOEFZENIX-GOSISDBHSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Spectrophotometic Assay: Spectrophotometic Assay: This novel assay was used to determine the kinetic parameters for most of the QC substrates. QC activity was analyzed spectrophotometrically using a continuous method, that was derived by adapting a previous discontinuous assay (Bateman, R.C.J. 1989 J Neurosci Methods 30, 23-28).
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 336.39, ALogP 3.62, HBA 3, HBD 2, PSA 70.25, QED 0.75
Compound (SMILES): FC1CCNCCC1Oc1cccc2ccc(-c3nnc4ccccn34)nc12
InChIKey: CBZNDVANLGVAAJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: PIM-2 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 4 uM [gamma-33P] ATP (20 uCi/mL), 1.0 uM PIM2tide and 1.5 nM PIM-2 in place of PIM-1.
Measurement: IC50 = 1174 nM (pChEMBL 5.929999828338623)
Descriptors: MW 377.42, ALogP 3.41, HBA 6, HBD 1, PSA 64.34, QED 0.59
Compound (SMILES): c1cc(OC2CCCNCC2)c2nc(-c3nnc4ccccn34)ccc2c1
InChIKey: FMCHSBJRGSMUTQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70444
Assay: PIM-3 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 30 uM [gamma-33P] ATP (20 uCi/mL), 3.75 uM PIM2tide and 0.5 nM recombinant rat PIM-3 in place of PIM-1.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 359.43, ALogP 3.47, HBA 6, HBD 1, PSA 64.34, QED 0.61
Compound (SMILES): Fc1cc(OC2CCNCCC2F)c2nc(-c3nnc4ccccn34)ccc2c1
InChIKey: SJVQOMGMHYJTEW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: PIM-2 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 4 uM [gamma-33P] ATP (20 uCi/mL), 1.0 uM PIM2tide and 1.5 nM PIM-2 in place of PIM-1.
Measurement: IC50 = 958.6 nM (pChEMBL 6.019999980926514)
Descriptors: MW 395.41, ALogP 3.55, HBA 6, HBD 1, PSA 64.34, QED 0.57
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCCc2ccccc2)NS(=O)(=O)Cc2cccc(C(=O)O)c2)cc1
InChIKey: OITRKHUOZGPBJI-AJQTZOPKSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition Assay: Inhibition of human FXIa was determined by the method described in [0092]-[0098] using activated human Factor XI from Enzyme Research Laboratories at 96 ng/mL and H-D-Lys(Cbo)-Pro-Arg-pNA (Pefachrome PCa) at 5 mM, 4 mM, and 2 mM as substrate; results are reported as Ki values (nanomolar).
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 690.87, ALogP 3.06, HBA 7, HBD 7, PSA 203.57, QED 0.08
Compound (SMILES): CC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(C(=N)N)cc2)CC1
InChIKey: XATHBXYKVIAZOR-AJQTZOPKSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibition Assay: Inhibition of human C1r was determined by the method described in [0092]-[0098] using native human activated C1r complement component from Calbiochem at 100 nM and Val-Ser-Arg-pNA (S2314) at 16 mM, 12 mM, and 8 mM as substrate; results are reported as Ki values (nanomolar).
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 681.9, ALogP 2.38, HBA 7, HBD 6, PSA 186.58, QED 0.12
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCCC2CCNCC2)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: FDLUVBKZNIPEQR-IOWSJCHKSA-N
Target: Transcription initiation factor IIA subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P52655
Assay: Inhibition Assay: Inhibition of human FIIa was determined by the method described in [0092]-[0098] using human alpha-thrombin from Enzyme Research Laboratories at 0.1 NIH U/mL and Mes-d-Cha-Gly-Arg-pNA (Pefachrome tPA) at 2 mM, 1 mM, and 0.5 mM as substrate; results are reported as Ki values (nanomolar).
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 653.89, ALogP 2.51, HBA 7, HBD 7, PSA 178.3, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCC2CCN(C(=O)C3CC3)CC2)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: DIFGLRSYVDIDJS-JHOUSYSJSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibition Assay: Inhibition of human C1r was determined by the method described in [0092]-[0098] using native human activated C1r complement component from Calbiochem at 100 nM and Val-Ser-Arg-pNA (S2314) at 16 mM, 12 mM, and 8 mM as substrate; results are reported as Ki values (nanomolar).
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 707.94, ALogP 2.77, HBA 7, HBD 6, PSA 186.58, QED 0.11
Compound (SMILES): CCC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(C(=N)N)cc2)CC1
InChIKey: LWFLIRIWEPBXFX-AJQTZOPKSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibition Assay: Inhibition of human C1r was determined by the method described in [0092]-[0098] using native human activated C1r complement component from Calbiochem at 100 nM and Val-Ser-Arg-pNA (S2314) at 16 mM, 12 mM, and 8 mM as substrate; results are reported as Ki values (nanomolar).
Measurement: Ki > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 695.93, ALogP 2.77, HBA 7, HBD 6, PSA 186.58, QED 0.11
Compound (SMILES): CC(=O)N1CCC(CCC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(C(=N)N)cc2)CC1
InChIKey: QCJKXYYLKAMQSD-JHOUSYSJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition Assay: Inhibition of human FXa was determined by the method described in [0092]-[0098] using activated human Factor X from Enzyme Research Laboratories at 5 mIU/mL and MeOCO-d-Cha-Gly-Arg-pNA (Pefachrome FXa) at 2 mM, 1 mM, and 0.5 mM as substrate; results are reported as Ki values (nanomolar).
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 695.93, ALogP 2.77, HBA 7, HBD 6, PSA 186.58, QED 0.11
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCC2CCNCC2)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: ZTJVQQCXGUIYTL-XZWHSSHBSA-N
Target: Transcription initiation factor IIA subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P52655
Assay: Inhibition Assay: Inhibition of human FIIa was determined by the method described in [0092]-[0098] using human alpha-thrombin from Enzyme Research Laboratories at 0.1 NIH U/mL and Mes-d-Cha-Gly-Arg-pNA (Pefachrome tPA) at 2 mM, 1 mM, and 0.5 mM as substrate; results are reported as Ki values (nanomolar).
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 639.87, ALogP 2.12, HBA 7, HBD 7, PSA 178.3, QED 0.11
Compound (SMILES): COCC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(C(=N)N)cc2)CC1
InChIKey: DTIUMOLBWQXRPH-AJQTZOPKSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibition Assay: Inhibition of human C1r was determined by the method described in [0092]-[0098] using native human activated C1r complement component from Calbiochem at 100 nM and Val-Ser-Arg-pNA (S2314) at 16 mM, 12 mM, and 8 mM as substrate; results are reported as Ki values (nanomolar).
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 711.93, ALogP 2, HBA 8, HBD 6, PSA 195.81, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCc2ccncc2)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: ZYKYKDNQGMXJQR-XZWHSSHBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition Assay: Inhibition of human FXa was determined by the method described in [0092]-[0098] using activated human Factor X from Enzyme Research Laboratories at 5 mIU/mL and MeOCO-d-Cha-Gly-Arg-pNA (Pefachrome FXa) at 2 mM, 1 mM, and 0.5 mM as substrate; results are reported as Ki values (nanomolar).
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 633.82, ALogP 2.37, HBA 7, HBD 6, PSA 179.16, QED 0.1
Compound (SMILES): CN(C)C(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(C(=N)N)cc2)CC1
InChIKey: WYOJURVOHOBMRY-AJQTZOPKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition Assay: Inhibition of human FXa was determined by the method described in [0092]-[0098] using activated human Factor X from Enzyme Research Laboratories at 5 mIU/mL and MeOCO-d-Cha-Gly-Arg-pNA (Pefachrome FXa) at 2 mM, 1 mM, and 0.5 mM as substrate; results are reported as Ki values (nanomolar).
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 710.95, ALogP 2.51, HBA 7, HBD 6, PSA 189.82, QED 0.11
Compound (SMILES): CNC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(C(=N)N)cc2)CC1
InChIKey: OGCGKERBEQPTBU-IOWSJCHKSA-N
Target: Transcription initiation factor IIA subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P52655
Assay: Inhibition Assay: Inhibition of human FIIa was determined by the method described in [0092]-[0098] using human alpha-thrombin from Enzyme Research Laboratories at 0.1 NIH U/mL and Mes-d-Cha-Gly-Arg-pNA (Pefachrome tPA) at 2 mM, 1 mM, and 0.5 mM as substrate; results are reported as Ki values (nanomolar).
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 696.92, ALogP 2.17, HBA 7, HBD 7, PSA 198.61, QED 0.1
Compound (SMILES): CCCC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(C(=N)N)cc2)CC1
InChIKey: GWZGMZVWURNLOZ-JHOUSYSJSA-N
Target: Transcription initiation factor IIA subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P52655
Assay: Inhibition Assay: Inhibition of human FIIa was determined by the method described in [0092]-[0098] using human alpha-thrombin from Enzyme Research Laboratories at 0.1 NIH U/mL and Mes-d-Cha-Gly-Arg-pNA (Pefachrome tPA) at 2 mM, 1 mM, and 0.5 mM as substrate; results are reported as Ki values (nanomolar).
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 709.96, ALogP 3.16, HBA 7, HBD 6, PSA 186.58, QED 0.1
Compound (SMILES): COC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(C(=N)N)cc2)CC1
InChIKey: ZTXALZIIFRKUGE-IOWSJCHKSA-N
Target: Transcription initiation factor IIA subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P52655
Assay: Inhibition Assay: Inhibition of human FIIa was determined by the method described in [0092]-[0098] using human alpha-thrombin from Enzyme Research Laboratories at 0.1 NIH U/mL and Mes-d-Cha-Gly-Arg-pNA (Pefachrome tPA) at 2 mM, 1 mM, and 0.5 mM as substrate; results are reported as Ki values (nanomolar).
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 697.9, ALogP 2.6, HBA 8, HBD 6, PSA 195.81, QED 0.11
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCCc2cc[n+]([O-])cc2)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: BVZHCUOVJATBQP-IOWSJCHKSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition Assay: Inhibition of human aPC was determined by the method described in [0092]-[0098] using human activated protein C from Enzyme Research Laboratories at 2.2 nM and H-D-Lys(Cbo)-Pro-Arg-pNA (Pefachrome PCa) at 2 mM, 1 mM, and 0.5 mM as substrate; results are reported as Ki values (nanomolar).
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 663.85, ALogP 2, HBA 7, HBD 6, PSA 193.21, QED 0.06
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCCc2ccccc2)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: MCDKKKIUEGNSPK-AJQTZOPKSA-N
Target: Transcription initiation factor IIA subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P52655
Assay: Inhibition Assay: Inhibition of human FIIa was determined by the method described in [0092]-[0098] using human alpha-thrombin from Enzyme Research Laboratories at 0.1 NIH U/mL and Mes-d-Cha-Gly-Arg-pNA (Pefachrome tPA) at 2 mM, 1 mM, and 0.5 mM as substrate; results are reported as Ki values (nanomolar).
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 646.86, ALogP 3.36, HBA 6, HBD 6, PSA 166.27, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCc2cc[n+]([O-])cc2)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: DXGZDORACWBTJS-XZWHSSHBSA-N
Target: Transcription initiation factor IIA subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P52655
Assay: Inhibition Assay: Inhibition of human FIIa was determined by the method described in [0092]-[0098] using human alpha-thrombin from Enzyme Research Laboratories at 0.1 NIH U/mL and Mes-d-Cha-Gly-Arg-pNA (Pefachrome tPA) at 2 mM, 1 mM, and 0.5 mM as substrate; results are reported as Ki values (nanomolar).
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 649.82, ALogP 1.61, HBA 7, HBD 6, PSA 193.21, QED 0.06
Compound (SMILES): COC(=O)N1CCC(CCC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(C(=N)N)cc2)CC1
InChIKey: BJSIWIFJSRFHPS-AJQTZOPKSA-N
Target: Transcription initiation factor IIA subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P52655
Assay: Inhibition Assay: Inhibition of human FIIa was determined by the method described in [0092]-[0098] using human alpha-thrombin from Enzyme Research Laboratories at 0.1 NIH U/mL and Mes-d-Cha-Gly-Arg-pNA (Pefachrome tPA) at 2 mM, 1 mM, and 0.5 mM as substrate; results are reported as Ki values (nanomolar).
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 711.93, ALogP 2.99, HBA 8, HBD 6, PSA 195.81, QED 0.11
Compound (SMILES): COC(=O)c1cccc(CS(=O)(=O)N[C@H](CCCc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(C(=N)N)cc2)c1
InChIKey: JPGNXUNXIAMWMQ-JHOUSYSJSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition Assay: Inhibition of human FXIa was determined by the method described in [0092]-[0098] using activated human Factor XI from Enzyme Research Laboratories at 96 ng/mL and H-D-Lys(Cbo)-Pro-Arg-pNA (Pefachrome PCa) at 5 mM, 4 mM, and 2 mM as substrate; results are reported as Ki values (nanomolar).
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 704.89, ALogP 3.15, HBA 8, HBD 6, PSA 192.57, QED 0.07
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCCc2ccncc2)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: VNKFZBCCJJVXJG-IOWSJCHKSA-N
Target: Transcription initiation factor IIA subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P52655
Assay: Inhibition Assay: Inhibition of human FIIa was determined by the method described in [0092]-[0098] using human alpha-thrombin from Enzyme Research Laboratories at 0.1 NIH U/mL and Mes-d-Cha-Gly-Arg-pNA (Pefachrome tPA) at 2 mM, 1 mM, and 0.5 mM as substrate; results are reported as Ki values (nanomolar).
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 647.85, ALogP 2.76, HBA 7, HBD 6, PSA 179.16, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCCn2cnnn2)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: RUUQARAMINJWGP-RRPNLBNLSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition Assay: Inhibition of human FXIa was determined by the method described in [0092]-[0098] using activated human Factor XI from Enzyme Research Laboratories at 96 ng/mL and H-D-Lys(Cbo)-Pro-Arg-pNA (Pefachrome PCa) at 5 mM, 4 mM, and 2 mM as substrate; results are reported as Ki values (nanomolar).
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 638.8, ALogP 0.81, HBA 10, HBD 6, PSA 209.87, QED 0.09
Compound (SMILES): CCCCS(=O)(=O)C[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: MWMGOQSAHFDXOV-BETUJISGSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Enzyme Assay: Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovine serum albumin (BSA), 0.0005% Tween 20, 1 mM ATP and 1 μM peptide substrate. The JAK1 and TYK2 assays contained 1 μM of the IRStide peptide (5FAMKKSRGDYMTMQID) and the JAK2 and JAK3 assays contained 1 μM of the JAKtide peptide (FITC-KGGEEEEYFELVKK). The assays were initiated by the addition of 20 nM JAK1, 1 nM JAK2, 1 nM JAK3 or 1 nM TYK2 enzyme and were incubated at room temperature for three hours for JAK1, 60 minutes for JAK2, 75 minutes for JAK3 or 135 minutes for TYK2. Enzyme concentrations and incubation times were optimized for each new enzyme preps and were modified slightly over time to ensure 20%-30% phosphorylation. The assays were stopped with a final concentration of 10 mM EDTA, 0.1% Coating Reagent and 100 mM HEPES, pH=7.4.
Measurement: IC50 > 6710 nM (pChEMBL 5.172999858856201)
Descriptors: MW 336.46, ALogP 2.39, HBA 5, HBD 1, PSA 78.95, QED 0.84
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](CS(=O)(=O)[C@@H]2CC[C@@H](C#N)C2)C1
InChIKey: HRRLZKHIEGDCQZ-APIJFGDWSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Caliper Enzyme Assay: Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovine serum albumin (BSA), 0.0005% Tween 20, 1 mM ATP and 1 μM peptide substrate. The JAK1 and TYK2 assays contained 1 μM of the IRStide peptide (5FAM-KKSRGDYMTMQID) and the JAK2 and JAK3 assays contained 1 μM of the JAKtide peptide (FITC-KGGEEEEYFELVKK). The assays were initiated by the addition of 20 nM JAK1, 1 nM JAK2, 1 nM JAK3 or 1 nM TYK2 enzyme and were incubated at room temperature for three hours for JAK1, 60 minutes for JAK2, 75 minutes for JAK3 or 135 minutes for TYK2. Enzyme concentrations and incubation times were optimized for each new enzyme preps and were modified slightly over time to ensure 20%-30% phosphorylation. The assays were stopped with a final concentration of 10 mM EDTA, 0.1% Coating Reagent and 100 mM HEPES, pH=7.4. The assay plates were placed on a Caliper Life Science Lab Chip 3000 (LC3000) instrument, and each well was sampled using appropriate separation conditions to measure the unphosphorylated and phosphorylated peptide.
Measurement: IC50 = 682 nM (pChEMBL 6.170000076293945)
Descriptors: MW 373.48, ALogP 2.28, HBA 6, HBD 1, PSA 102.74, QED 0.86
Compound (SMILES): [C-]#[N+]c1c(F)ccc(C2CN3CCN(C(=O)C4CCc5nc(-n6cnnn6)ccc54)CC3CO2)c1C
InChIKey: XWWASDINVKNEND-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Thallium Flux Assay: The ROMK channel functional thallium flux assay is performed in 384 wells, using the FLIPR-Tetra instrument. HEK-hKir1.1 cells are seeded in Poly-D-Lysine microplates and kept in a 37 C.-10% CO2 incubator overnight. On the day of the experiment, the growth media is replaced with the FluxOR reagent loading buffer and incubated, protected from light, at ambient temperature (23-25 C.) for 90 min. The loading buffer is replaced with assay buffer+/-test compound followed by 30 min incubation at ambient temperature, where the Thallium/Potassium stimulant is added to the microplate.Step Protocol  1. Seed HEK-hKir1.1 cells (50 ul at 20,000 cells/well) in 384-well PDL coated Microplates  2. Allow cells to adhere overnight in humidified 37 C./10% CO2 incubator  3. Completely remove cell growth media from microplate and replace with 25 ul loading buffer  4. Incubate Microplate at room temperature, protected form light, for 90 min  5.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 488.53, ALogP 2.37, HBA 8, HBD 0, PSA 93.63, QED 0.52
Compound (SMILES): Cc1ccc(-c2ncccn2)c(C(=O)N2C3CCC2C(COc2ccccn2)C3)n1
InChIKey: WKBJARZMMUKHBI-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expressing rat orexin 1 receptor (Genebank accession number NM001525) or Chinese ovary cells (CHO) stably expressing human orexin 1 receptor (Genebank accession number NM001526) were grown to confluency in DMEM (Hyclone, cat #SH30022), 10% FBS, 1x Pen/Strep, 1x sodium pyruvate, 10 mM HEPES, 600 ug/mL G418 and DMEM/F12 (Gibco, Cat #11039), 10% FBS, 1x Pen/Strep, 600 ug/mL G418 media, respectively on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phosphate Buffered Saline 1x with Calcium and Magnesium, Cat # SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 5 min at 4 C.), the supernatant was aspirated and the pellets frozen and stored at -800 C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #11836145001) per 50 mL.
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 401.47, ALogP 3.31, HBA 6, HBD 0, PSA 81.1, QED 0.65
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C3CCC2C(COc2ccc(F)cn2)C3)c1
InChIKey: FNSBFXNNFNCHOW-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expressing rat orexin 1 receptor (Genebank accession number NM001525) or Chinese ovary cells (CHO) stably expressing human orexin 1 receptor (Genebank accession number NM001526) were grown to confluency in DMEM (Hyclone, cat #SH30022), 10% FBS, 1x Pen/Strep, 1x sodium pyruvate, 10 mM HEPES, 600 ug/mL G418 and DMEM/F12 (Gibco, Cat #11039), 10% FBS, 1x Pen/Strep, 600 ug/mL G418 media, respectively on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phosphate Buffered Saline 1x with Calcium and Magnesium, Cat # SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 5 min at 4 C.), the supernatant was aspirated and the pellets frozen and stored at -800 C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #11836145001) per 50 mL.
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 407.45, ALogP 3.18, HBA 6, HBD 0, PSA 73.14, QED 0.65
Compound (SMILES): FC1CCNCCC1Oc1cccc2ccc(-c3nnc4ccccn34)nc12
InChIKey: CBZNDVANLGVAAJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: PIM-2 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 4 uM [gamma-33P] ATP (20 uCi/mL), 1.0 uM PIM2tide and 1.5 nM PIM-2 in place of PIM-1.
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 377.42, ALogP 3.41, HBA 6, HBD 1, PSA 64.34, QED 0.59
Compound (SMILES): c1cc(OC2CCCNCC2)c2nc(-c3nnc4ccccn34)ccc2c1
InChIKey: FMCHSBJRGSMUTQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70444
Assay: PIM-3 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 30 uM [gamma-33P] ATP (20 uCi/mL), 3.75 uM PIM2tide and 0.5 nM recombinant rat PIM-3 in place of PIM-1.
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 359.43, ALogP 3.47, HBA 6, HBD 1, PSA 64.34, QED 0.61
Compound (SMILES): Fc1cc(OC2CCNCCC2F)c2nc(-c3nnc4ccccn34)ccc2c1
InChIKey: SJVQOMGMHYJTEW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: PIM-2 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 4 uM [gamma-33P] ATP (20 uCi/mL), 1.0 uM PIM2tide and 1.5 nM PIM-2 in place of PIM-1.
Measurement: IC50 = 520.2 nM (pChEMBL 6.28000020980835)
Descriptors: MW 395.41, ALogP 3.55, HBA 6, HBD 1, PSA 64.34, QED 0.57
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCCc2ccccc2)NS(=O)(=O)Cc2cccc(C(=O)O)c2)cc1
InChIKey: OITRKHUOZGPBJI-AJQTZOPKSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition Assay: The inhibitory effect for the individual enzymes was determined in analogy to a previously disclosed method (Stürzebecher et al., J. Med. Chem., 40, 3091-3099 (1997)).
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 690.87, ALogP 3.06, HBA 7, HBD 7, PSA 203.57, QED 0.08
Compound (SMILES): CC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(C(=N)N)cc2)CC1
InChIKey: XATHBXYKVIAZOR-AJQTZOPKSA-N
Target: Transcription initiation factor IIA subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P52655
Assay: Inhibition Assay: Inhibition of human FIIa was determined by the method described in [0092]-[0098] using human alpha-thrombin from Enzyme Research Laboratories at 0.1 NIH U/mL and Mes-d-Cha-Gly-Arg-pNA (Pefachrome tPA) at 2 mM, 1 mM, and 0.5 mM as substrate; results are reported as Ki values (nanomolar).
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 681.9, ALogP 2.38, HBA 7, HBD 6, PSA 186.58, QED 0.12
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCCC2CCNCC2)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: FDLUVBKZNIPEQR-IOWSJCHKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition Assay: Inhibition of human FXa was determined by the method described in [0092]-[0098] using activated human Factor X from Enzyme Research Laboratories at 5 mIU/mL and MeOCO-d-Cha-Gly-Arg-pNA (Pefachrome FXa) at 2 mM, 1 mM, and 0.5 mM as substrate; results are reported as Ki values (nanomolar).
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 653.89, ALogP 2.51, HBA 7, HBD 7, PSA 178.3, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCC2CCN(C(=O)C3CC3)CC2)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: DIFGLRSYVDIDJS-JHOUSYSJSA-N
Target: Transcription initiation factor IIA subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P52655
Assay: Inhibition Assay: Inhibition of human FIIa was determined by the method described in [0092]-[0098] using human alpha-thrombin from Enzyme Research Laboratories at 0.1 NIH U/mL and Mes-d-Cha-Gly-Arg-pNA (Pefachrome tPA) at 2 mM, 1 mM, and 0.5 mM as substrate; results are reported as Ki values (nanomolar).
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 707.94, ALogP 2.77, HBA 7, HBD 6, PSA 186.58, QED 0.11
Compound (SMILES): CCC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(C(=N)N)cc2)CC1
InChIKey: LWFLIRIWEPBXFX-AJQTZOPKSA-N
Target: Transcription initiation factor IIA subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P52655
Assay: Inhibition Assay: Inhibition of human FIIa was determined by the method described in [0092]-[0098] using human alpha-thrombin from Enzyme Research Laboratories at 0.1 NIH U/mL and Mes-d-Cha-Gly-Arg-pNA (Pefachrome tPA) at 2 mM, 1 mM, and 0.5 mM as substrate; results are reported as Ki values (nanomolar).
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 695.93, ALogP 2.77, HBA 7, HBD 6, PSA 186.58, QED 0.11
Compound (SMILES): CC(=O)N1CCC(CCC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(C(=N)N)cc2)CC1
InChIKey: QCJKXYYLKAMQSD-JHOUSYSJSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition Assay: Inhibition of human FXIa was determined by the method described in [0092]-[0098] using activated human Factor XI from Enzyme Research Laboratories at 96 ng/mL and H-D-Lys(Cbo)-Pro-Arg-pNA (Pefachrome PCa) at 5 mM, 4 mM, and 2 mM as substrate; results are reported as Ki values (nanomolar).
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 695.93, ALogP 2.77, HBA 7, HBD 6, PSA 186.58, QED 0.11
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCC2CCNCC2)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: ZTJVQQCXGUIYTL-XZWHSSHBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition Assay: Inhibition of human FXa was determined by the method described in [0092]-[0098] using activated human Factor X from Enzyme Research Laboratories at 5 mIU/mL and MeOCO-d-Cha-Gly-Arg-pNA (Pefachrome FXa) at 2 mM, 1 mM, and 0.5 mM as substrate; results are reported as Ki values (nanomolar).
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 639.87, ALogP 2.12, HBA 7, HBD 7, PSA 178.3, QED 0.11
Compound (SMILES): COCC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(C(=N)N)cc2)CC1
InChIKey: DTIUMOLBWQXRPH-AJQTZOPKSA-N
Target: Transcription initiation factor IIA subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P52655
Assay: Inhibition Assay: Inhibition of human FIIa was determined by the method described in [0092]-[0098] using human alpha-thrombin from Enzyme Research Laboratories at 0.1 NIH U/mL and Mes-d-Cha-Gly-Arg-pNA (Pefachrome tPA) at 2 mM, 1 mM, and 0.5 mM as substrate; results are reported as Ki values (nanomolar).
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 711.93, ALogP 2, HBA 8, HBD 6, PSA 195.81, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCc2ccncc2)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: ZYKYKDNQGMXJQR-XZWHSSHBSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition Assay: Inhibition of human FXIa was determined by the method described in [0092]-[0098] using activated human Factor XI from Enzyme Research Laboratories at 96 ng/mL and H-D-Lys(Cbo)-Pro-Arg-pNA (Pefachrome PCa) at 5 mM, 4 mM, and 2 mM as substrate; results are reported as Ki values (nanomolar).
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 633.82, ALogP 2.37, HBA 7, HBD 6, PSA 179.16, QED 0.1
Compound (SMILES): CN(C)C(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(C(=N)N)cc2)CC1
InChIKey: WYOJURVOHOBMRY-AJQTZOPKSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition Assay: Inhibition of human FXIa was determined by the method described in [0092]-[0098] using activated human Factor XI from Enzyme Research Laboratories at 96 ng/mL and H-D-Lys(Cbo)-Pro-Arg-pNA (Pefachrome PCa) at 5 mM, 4 mM, and 2 mM as substrate; results are reported as Ki values (nanomolar).
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 710.95, ALogP 2.51, HBA 7, HBD 6, PSA 189.82, QED 0.11
Compound (SMILES): CNC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(C(=N)N)cc2)CC1
InChIKey: OGCGKERBEQPTBU-IOWSJCHKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition Assay: Inhibition of human FXa was determined by the method described in [0092]-[0098] using activated human Factor X from Enzyme Research Laboratories at 5 mIU/mL and MeOCO-d-Cha-Gly-Arg-pNA (Pefachrome FXa) at 2 mM, 1 mM, and 0.5 mM as substrate; results are reported as Ki values (nanomolar).
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 696.92, ALogP 2.17, HBA 7, HBD 7, PSA 198.61, QED 0.1
Compound (SMILES): CCCC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(C(=N)N)cc2)CC1
InChIKey: GWZGMZVWURNLOZ-JHOUSYSJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition Assay: Inhibition of human FXa was determined by the method described in [0092]-[0098] using activated human Factor X from Enzyme Research Laboratories at 5 mIU/mL and MeOCO-d-Cha-Gly-Arg-pNA (Pefachrome FXa) at 2 mM, 1 mM, and 0.5 mM as substrate; results are reported as Ki values (nanomolar).
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 709.96, ALogP 3.16, HBA 7, HBD 6, PSA 186.58, QED 0.1
Compound (SMILES): COC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(C(=N)N)cc2)CC1
InChIKey: ZTXALZIIFRKUGE-IOWSJCHKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition Assay: Inhibition of human FXa was determined by the method described in [0092]-[0098] using activated human Factor X from Enzyme Research Laboratories at 5 mIU/mL and MeOCO-d-Cha-Gly-Arg-pNA (Pefachrome FXa) at 2 mM, 1 mM, and 0.5 mM as substrate; results are reported as Ki values (nanomolar).
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 697.9, ALogP 2.6, HBA 8, HBD 6, PSA 195.81, QED 0.11
Compound (SMILES): CC(C)C(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(C(=N)N)cc2)CC1
InChIKey: RRYHCECMCWJEIU-JHOUSYSJSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition Assay: Inhibition of human C1s was determined by the method described in [0092]-[0098] using native human activated C1s complement component from Calbiochem at 29 nM and Val-Ser-Arg-pNA (S2314) at 8 mM, 6 mM, and 4 mM as substrate; results are reported as Ki values (nanomolar).
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 709.96, ALogP 3.01, HBA 7, HBD 6, PSA 186.58, QED 0.11