lovingscience/chembl-v37-raw-activities huggingface dataset:
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: 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 = 1100 nM (pChEMBL 5.960000038146973)
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: 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 = 120 nM (pChEMBL 6.920000076293945)
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: 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 = 400 nM (pChEMBL 6.400000095367432)
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 XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition Assay: Inhibition of human alpha-FXIIa was determined by the method described in [0092]-[0098] using activated human alpha-Factor XII (activated Hageman Factor) from Enzyme Research Laboratories at 50 mPEU/mL and CHA-Gly-Arg-pNA at 2 mM, 1 mM, and 0.5 mM as substrate; results are reported as Ki values (nanomolar).
Measurement: Ki > 10000 nM (pChEMBL 5)
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: 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 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 647.85, ALogP 2.76, HBA 7, HBD 6, PSA 179.16, QED 0.1
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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 488.53, ALogP 2.37, HBA 8, HBD 0, PSA 93.63, QED 0.52
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C3CCC2C(COc2ccccn2)C3)n1
InChIKey: SPNVMISESJDLQJ-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 = 41 nM (pChEMBL 7.389999866485596)
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)n1
InChIKey: WGJDXEJAXMDTDU-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 408.44, ALogP 2.58, HBA 7, HBD 0, PSA 86.03, 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: Binding affinity to human OXIR
Measurement: Ki = 10 nM (pChEMBL 8)
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 = 100 nM (pChEMBL 7)
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 = 79.4 nM (pChEMBL 7.099999904632568)
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-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 = 2 nM (pChEMBL 8.699999809265137)
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: Inhibition of human t-PA was determined by the method described in [0092]-[0098] using recombinant human tissue-type plasminogen activator (Actilyse®) from Boehringer Ingelheim at 290 U/mL and Mes-d-Cha-Gly-Arg-pNA (Pefachrome tPA) at 4 mM, 2 mM, and 1 mM as substrate; results are reported as Ki values (nanomolar).
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
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: 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 = 1900 nM (pChEMBL 5.71999979019165)
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 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 = 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: 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 = 2300 nM (pChEMBL 5.639999866485596)
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: 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 = 2300 nM (pChEMBL 5.639999866485596)
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 XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition Assay: Inhibition of human alpha-FXIIa was determined by the method described in [0092]-[0098] using activated human alpha-Factor XII (activated Hageman Factor) from Enzyme Research Laboratories at 50 mPEU/mL and CHA-Gly-Arg-pNA at 2 mM, 1 mM, and 0.5 mM as substrate; results are reported as Ki values (nanomolar).
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
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 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 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: 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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 711.93, ALogP 2, HBA 8, HBD 6, PSA 195.81, 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 XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition Assay: Inhibition of human alpha-FXIIa was determined by the method described in [0092]-[0098] using activated human alpha-Factor XII (activated Hageman Factor) from Enzyme Research Laboratories at 50 mPEU/mL and CHA-Gly-Arg-pNA 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 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 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 = 1300 nM (pChEMBL 5.889999866485596)
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 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 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 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 = 720 nM (pChEMBL 6.139999866485596)
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: 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 = 10000 nM (pChEMBL 5)
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: 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 = 135 nM (pChEMBL 6.869999885559082)
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: 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 = 2500 nM (pChEMBL 5.599999904632568)
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: 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 = 600 nM (pChEMBL 6.21999979019165)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
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 = 2.7 nM (pChEMBL 8.569999694824219)
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: 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 647.85, ALogP 2.76, HBA 7, HBD 6, PSA 179.16, QED 0.1
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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 488.53, ALogP 2.37, HBA 8, HBD 0, PSA 93.63, QED 0.52
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C3CCC2C(COc2ccccn2)C3)n1
InChIKey: SPNVMISESJDLQJ-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 = 15 nM (pChEMBL 7.820000171661377)
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)n1
InChIKey: WGJDXEJAXMDTDU-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 408.44, ALogP 2.58, HBA 7, HBD 0, PSA 86.03, QED 0.65
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C3CCC2C(COc2ccc(F)cn2)C3)c1
InChIKey: FNSBFXNNFNCHOW-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human OX2R
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
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 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 377.42, ALogP 3.41, HBA 6, HBD 1, PSA 64.34, QED 0.59
Compound (SMILES): Fc1cc(OC2CCNCCC2F)c2nc(-c3nnc4ccccn34)ccc2c1
InChIKey: SJVQOMGMHYJTEW-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 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 395.41, ALogP 3.55, HBA 6, HBD 1, PSA 64.34, QED 0.57
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: 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 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](CCC2CCN(C(=O)C3CC3)CC2)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: DIFGLRSYVDIDJS-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 = 650 nM (pChEMBL 6.190000057220459)
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: 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 = 720 nM (pChEMBL 6.139999866485596)
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: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition Assay: Inhibition of human t-PA was determined by the method described in [0092]-[0098] using recombinant human tissue-type plasminogen activator (Actilyse®) from Boehringer Ingelheim at 290 U/mL and Mes-d-Cha-Gly-Arg-pNA (Pefachrome tPA) at 4 mM, 2 mM, and 1 mM as substrate; results are reported as Ki values (nanomolar).
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 695.93, ALogP 2.77, HBA 7, HBD 6, PSA 186.58, 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: 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 711.93, ALogP 2, HBA 8, HBD 6, PSA 195.81, 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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
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 = 0.8 nM (pChEMBL 9.100000381469727)
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 XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition Assay: Inhibition of human alpha-FXIIa was determined by the method described in [0092]-[0098] using activated human alpha-Factor XII (activated Hageman Factor) from Enzyme Research Laboratories at 50 mPEU/mL and CHA-Gly-Arg-pNA at 2 mM, 1 mM, and 0.5 mM as substrate; results are reported as Ki values (nanomolar).
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
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 XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition Assay: Inhibition of human alpha-FXIIa was determined by the method described in [0092]-[0098] using activated human alpha-Factor XII (activated Hageman Factor) from Enzyme Research Laboratories at 50 mPEU/mL and CHA-Gly-Arg-pNA 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 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 XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition Assay: Inhibition of human alpha-FXIIa was determined by the method described in [0092]-[0098] using activated human alpha-Factor XII (activated Hageman Factor) from Enzyme Research Laboratories at 50 mPEU/mL and CHA-Gly-Arg-pNA at 2 mM, 1 mM, and 0.5 mM as substrate; results are reported as Ki values (nanomolar).
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
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: 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 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 663.85, ALogP 2, HBA 7, HBD 6, PSA 193.21, QED 0.06
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 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 > 30000 nM (pChEMBL 4.5229997634887695)
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: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition Assay: Inhibition of human alpha-FXIIa was determined by the method described in [0092]-[0098] using activated human alpha-Factor XII (activated Hageman Factor) from Enzyme Research Laboratories at 50 mPEU/mL and CHA-Gly-Arg-pNA at 2 mM, 1 mM, and 0.5 mM as substrate; results are reported as Ki values (nanomolar).
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 646.86, ALogP 3.36, HBA 6, HBD 6, PSA 166.27, QED 0.1
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: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition Assay: Inhibition of human alpha-FXIIa was determined by the method described in [0092]-[0098] using activated human alpha-Factor XII (activated Hageman Factor) from Enzyme Research Laboratories at 50 mPEU/mL and CHA-Gly-Arg-pNA at 2 mM, 1 mM, and 0.5 mM as substrate; results are reported as Ki values (nanomolar).
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
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: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition Assay: Inhibition of human t-PA was determined by the method described in [0092]-[0098] using recombinant human tissue-type plasminogen activator (Actilyse®) from Boehringer Ingelheim at 290 U/mL and Mes-d-Cha-Gly-Arg-pNA (Pefachrome tPA) at 4 mM, 2 mM, and 1 mM as substrate; results are reported as Ki values (nanomolar).
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
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: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition Assay: Inhibition of human alpha-FXIIa was determined by the method described in [0092]-[0098] using activated human alpha-Factor XII (activated Hageman Factor) from Enzyme Research Laboratories at 50 mPEU/mL and CHA-Gly-Arg-pNA at 2 mM, 1 mM, and 0.5 mM as substrate; results are reported as Ki values (nanomolar).
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 647.85, ALogP 2.76, HBA 7, HBD 6, PSA 179.16, QED 0.1
Compound (SMILES): FC1CCNCCC1Oc1cccc2ccc(-c3nnc4ccccn34)nc12
InChIKey: CBZNDVANLGVAAJ-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 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 377.42, ALogP 3.41, HBA 6, HBD 1, PSA 64.34, QED 0.59
Compound (SMILES): Fc1cc(OC2CCNCCC2F)c2nc(-c3nnc4ccccn34)ccc2c1
InChIKey: SJVQOMGMHYJTEW-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 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 395.41, ALogP 3.55, HBA 6, HBD 1, PSA 64.34, QED 0.57
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: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition Assay: Inhibition of human alpha-FXIIa was determined by the method described in [0092]-[0098] using activated human alpha-Factor XII (activated Hageman Factor) from Enzyme Research Laboratories at 50 mPEU/mL and CHA-Gly-Arg-pNA at 2 mM, 1 mM, and 0.5 mM as substrate; results are reported as Ki values (nanomolar).
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
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](CCC2CCN(C(=O)C3CC3)CC2)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: DIFGLRSYVDIDJS-JHOUSYSJSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition Assay: Inhibition of human alpha-FXIIa was determined by the method described in [0092]-[0098] using activated human alpha-Factor XII (activated Hageman Factor) from Enzyme Research Laboratories at 50 mPEU/mL and CHA-Gly-Arg-pNA at 2 mM, 1 mM, and 0.5 mM as substrate; results are reported as Ki values (nanomolar).
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
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: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition Assay: Inhibition of human alpha-FXIIa was determined by the method described in [0092]-[0098] using activated human alpha-Factor XII (activated Hageman Factor) from Enzyme Research Laboratories at 50 mPEU/mL and CHA-Gly-Arg-pNA at 2 mM, 1 mM, and 0.5 mM as substrate; results are reported as Ki values (nanomolar).
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 695.93, ALogP 2.77, HBA 7, HBD 6, PSA 186.58, 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: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition Assay: Inhibition of human alpha-FXIIa was determined by the method described in [0092]-[0098] using activated human alpha-Factor XII (activated Hageman Factor) from Enzyme Research Laboratories at 50 mPEU/mL and CHA-Gly-Arg-pNA at 2 mM, 1 mM, and 0.5 mM as substrate; results are reported as Ki values (nanomolar).
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
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](CCCc2cc[n+]([O-])cc2)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: BVZHCUOVJATBQP-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 > 30000 nM (pChEMBL 4.5229997634887695)
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: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of human activated protein kinase C using H-D-Lys(Cbo)-Pro-Arg-pNA as substrate
Measurement: Ki > 130 nM (pChEMBL 6.886000156402588)
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](CCCc2ccncc2)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: VNKFZBCCJJVXJG-IOWSJCHKSA-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 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 647.85, ALogP 2.76, HBA 7, HBD 6, PSA 179.16, QED 0.1
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 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 488.53, ALogP 2.37, HBA 8, HBD 0, PSA 93.63, QED 0.52
Compound (SMILES): FC1CCNCCC1Oc1cccc2ccc(-c3nnc4ccccn34)nc12
InChIKey: CBZNDVANLGVAAJ-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 377.42, ALogP 3.41, HBA 6, HBD 1, PSA 64.34, QED 0.59
Compound (SMILES): Fc1cc(OC2CCNCCC2F)c2nc(-c3nnc4ccccn34)ccc2c1
InChIKey: SJVQOMGMHYJTEW-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 = 16.1 nM (pChEMBL 7.789999961853027)
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](CCC2CCN(C(=O)C3CC3)CC2)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: DIFGLRSYVDIDJS-JHOUSYSJSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of human activated protein kinase C using H-D-Lys(Cbo)-Pro-Arg-pNA as substrate
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 707.94, ALogP 2.77, HBA 7, HBD 6, PSA 186.58, 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: 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 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 of human Complement C1s subcomponent using Val-Ser-Arg-pNA as substrate
Measurement: Ki > 130 nM (pChEMBL 6.886000156402588)
Descriptors: MW 646.86, ALogP 3.36, HBA 6, HBD 6, PSA 166.27, QED 0.1
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 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 488.53, ALogP 2.37, HBA 8, HBD 0, PSA 93.63, QED 0.52