lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(C2CN3CCN(C(=O)C4CCc5nc(-n6cnnn6)ccc54)CC3CCO2)ccc2c1COC2=O
InChIKey: JSPLQWFEUZGCGU-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 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 515.57, ALogP 1.74, HBA 10, HBD 0, PSA 115.57, QED 0.48
Compound (SMILES): [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)C4CCc5nc(-n6cnnn6)ccc54)C[C@@H]3CO2)c1Cl
InChIKey: UTDSHFXFKFSYPV-WWUFKLEJSA-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 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 508.95, ALogP 2.71, HBA 8, HBD 0, PSA 93.63, QED 0.5
Compound (SMILES): Cc1c([C@H]2CN3CCN(C(=O)C4CCc5cc(-n6cnnn6)ncc54)C[C@H]3CS2)ccc2c1COC2=O
InChIKey: NNNUGBUDVVUHRD-MDGGQCKNSA-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 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 517.62, ALogP 2.07, HBA 10, HBD 0, PSA 106.34, QED 0.48
Compound (SMILES): [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)C4CCc5nc(-n6cnnn6)ncc54)C[C@@H]3CO2)c1Cl
InChIKey: KWBYMUBAIAICGT-QWYDSHIESA-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 509.93, ALogP 2.11, HBA 9, HBD 0, PSA 106.52, QED 0.49
Compound (SMILES): C[C@H]1Cc2c(ccc([C@@H]3CN4CCN(C(=O)C5CCc6nc(-n7cnnn7)ccc65)C[C@@H]4CO3)c2F)C(=O)O1
InChIKey: SOSQLHPGHQRBCR-HMEYJTGQSA-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 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 533.56, ALogP 1.61, HBA 10, HBD 0, PSA 115.57, QED 0.46
Compound (SMILES): [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)C4CCc5cc(-n6cnnn6)cnc54)C[C@H]3CN2)c1C
InChIKey: ZIBROJNRLAFASA-PJDJYQKSSA-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 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 487.54, ALogP 1.94, HBA 8, HBD 1, PSA 96.43, QED 0.56
Compound (SMILES): [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)C4CCc5cc(-n6cnnn6)ncc54)C[C@@H]3CN2)c1C
InChIKey: IIZMZERPGJMMLW-JJKBQAIRSA-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 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 487.54, ALogP 1.94, HBA 8, HBD 1, PSA 96.43, QED 0.56
Compound (SMILES): [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)C4CCc5cc(-n6cnnn6)ncc54)C[C@@H]3CN2)c1C
InChIKey: IIZMZERPGJMMLW-RLPNNEDTSA-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 487.54, ALogP 1.94, HBA 8, HBD 1, PSA 96.43, QED 0.56
Compound (SMILES): Cc1ccc(-c2ncccn2)c(C(=O)N2C3CCC2C(COc2ccccn2)C3)n1
InChIKey: WKBJARZMMUKHBI-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 > 10000 nM (pChEMBL 5)
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)n1
InChIKey: WGJDXEJAXMDTDU-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 > 10000 nM (pChEMBL 5)
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: 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 = 57 nM (pChEMBL 7.239999771118164)
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/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 = 10 nM (pChEMBL 8)
Descriptors: MW 408.5, ALogP 5.02, HBA 4, HBD 0, PSA 42.43, QED 0.6
Compound (SMILES): Cc1ccc(OCC2CC3CCC2N3C(=O)c2cc(C)ccc2-n2nccn2)nc1
InChIKey: ZIEYSAPWQNXSPU-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 403.49, ALogP 3.35, HBA 6, HBD 0, PSA 73.14, QED 0.65
Compound (SMILES): O=C(c1cc(F)ccc1-n1nccn1)N1C2CCC1C(COc1ccc(F)cn1)C2
InChIKey: WWRBUHJGYQFSDU-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human OX2R
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 411.41, ALogP 3.01, HBA 6, HBD 0, PSA 73.14, QED 0.65
Compound (SMILES): O=C(c1cc(F)ccc1-c1ncccn1)N1C2CCC1C(COc1ccc(F)cn1)C2
InChIKey: WQUYEVUFAVZURZ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human OX2R
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 422.44, ALogP 3.89, HBA 5, HBD 0, PSA 68.21, QED 0.62
Compound (SMILES): O=C(c1cc(F)ccc1-n1nccn1)N1C2CCC1C(COc1cnc3ccccc3n1)C2
InChIKey: XXBCHALUJKPOST-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 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 444.47, ALogP 3.42, HBA 7, HBD 0, PSA 86.03, QED 0.47
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: Binding affinity to QPCT (unknown origin) assessed as inhibition constant
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 336.39, ALogP 3.62, HBA 3, HBD 2, PSA 70.25, QED 0.75
Compound (SMILES): CC1CN(c2ccc3nc(-c4n[nH]c5ccc(NC(=O)C6CC6(F)F)cc45)[nH]c3c2)CCO1
InChIKey: ZBBDKEHQTOTGRO-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 mediated PI3K/Akt/mTOR pathway activation in human AN3CA cells assessed as reduction in ribosomal p70S6 protein phosphorylation after 2 hrs by in-cell Western blotting analysis
Measurement: EC50 = 76.7 nM (pChEMBL 7.119999885559082)
Descriptors: MW 452.47, ALogP 3.93, HBA 5, HBD 3, PSA 98.93, QED 0.44
Compound (SMILES): NC1CCC(Oc2cccc3ccc(-c4nnc5ccccn45)nc23)CC1
InChIKey: QFYWUMPWXIJTRE-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 359.43, ALogP 3.59, HBA 6, HBD 1, PSA 78.33, QED 0.6
Compound (SMILES): FC1CCNCCC1Oc1cccc2ccc(-c3nnc4ccccn34)nc12
InChIKey: CBZNDVANLGVAAJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 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 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
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-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 = 110 nM (pChEMBL 6.960000038146973)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 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 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 395.41, ALogP 3.55, HBA 6, HBD 1, PSA 64.34, QED 0.57
Compound (SMILES): Cc1ccn2c(-c3ccc4cccc(OC5CCNCCC5F)c4n3)nnc2c1
InChIKey: KOQXLXUOIGXSIW-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 391.45, ALogP 3.72, HBA 6, HBD 1, PSA 64.34, QED 0.58
Compound (SMILES): FC1CNCCC1Oc1cccc2ccc(-c3nnc4ccccn34)nc12
InChIKey: ZXQIHLJIAWEHOF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 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 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 363.4, ALogP 3.02, HBA 6, HBD 1, PSA 64.34, QED 0.61
Compound (SMILES): Cc1ccc2nnc(-c3ccc4cccc(OC5CCNCCC5F)c4n3)n2c1
InChIKey: RMWWTXNOTVLFAD-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 = 351.9 nM (pChEMBL 6.449999809265137)
Descriptors: MW 391.45, ALogP 3.72, HBA 6, HBD 1, PSA 64.34, QED 0.58
Compound (SMILES): C[C@@H](c1ccc(-c2ccc3ncnn3c2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIKey: MYTKDJGZGAVDKP-MMTVBGGISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 470.57, ALogP 5.36, HBA 6, HBD 1, PSA 79.96, QED 0.41
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: 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 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: 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 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: 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 = 400 nM (pChEMBL 6.400000095367432)
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: 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 = 6100 nM (pChEMBL 5.210000038146973)
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: 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 > 60000 nM (pChEMBL 4.2220001220703125)
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: 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 = 9000 nM (pChEMBL 5.050000190734863)
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: 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 = 60 nM (pChEMBL 7.21999979019165)
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: 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 = 4700 nM (pChEMBL 5.329999923706055)
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: 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 = 2000 nM (pChEMBL 5.699999809265137)
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: 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 = 13000 nM (pChEMBL 4.889999866485596)
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: 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 = 1100 nM (pChEMBL 5.960000038146973)
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: 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 = 1100 nM (pChEMBL 5.960000038146973)
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: 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 = 1350 nM (pChEMBL 5.869999885559082)
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](CCCc2ccccc2)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: MCDKKKIUEGNSPK-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 > 50000 nM (pChEMBL 4.301000118255615)
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: 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 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: 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 = 250 nM (pChEMBL 6.599999904632568)
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: 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 = 800 nM (pChEMBL 6.099999904632568)
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: 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 = 4800 nM (pChEMBL 5.320000171661377)
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: 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 = 600 nM (pChEMBL 6.21999979019165)
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: 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 638.8, ALogP 0.81, HBA 10, HBD 6, PSA 209.87, QED 0.09
Compound (SMILES): Cc1csc(NC(=O)c2cc(Oc3cncnc3)ccn2)n1
InChIKey: HQSAJPPYHDESIU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using tacrine as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins by LC/MS/MS analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 313.34, ALogP 2.68, HBA 7, HBD 1, PSA 89.89, QED 0.8
Compound (SMILES): COc1cc(-c2cccc(C(=O)O)c2)cc(C=O)c1O
InChIKey: WKVDZYNPTGFSGI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Cell-Based Assay: Initial cell-based XBP-1 mRNA splicing assays confirmed IRE-1α inhibition with several potent 5-bromo and 6 bromo o-vanillins. HEK293 cells were incubated with compound either overnight or for 2 hours prior to IRE-1α activation with the UPR inducing reagent thapsigargin. IRE-1α mediated XBP-1 splicing was measured by RT-PCR using XBP-1 specific primers flanking the 26 bp intron excised by IRE-1α. The results are shown in FIG. 1. It can be observed that at the higher concentrations, there is relatively more of the unspliced XBP-1 (upper band: substrate) compared to the spliced form (lower band: product).
Measurement: EC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 272.26, ALogP 2.58, HBA 4, HBD 2, PSA 83.83, QED 0.84
Compound (SMILES): COc1cc(-c2cccs2)cc(C=O)c1O
InChIKey: GFWTZJWQECNYSN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Cell-Based Assay: Initial cell-based XBP-1 mRNA splicing assays confirmed IRE-1α inhibition with several potent 5-bromo and 6 bromo o-vanillins. HEK293 cells were incubated with compound either overnight or for 2 hours prior to IRE-1α activation with the UPR inducing reagent thapsigargin. IRE-1α mediated XBP-1 splicing was measured by RT-PCR using XBP-1 specific primers flanking the 26 bp intron excised by IRE-1α. The results are shown in FIG. 1. It can be observed that at the higher concentrations, there is relatively more of the unspliced XBP-1 (upper band: substrate) compared to the spliced form (lower band: product).
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 234.28, ALogP 2.94, HBA 4, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): COc1ccc(-c2ccncc2)c(C=O)c1O
InChIKey: CYNABUBZNGLJBG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Cell-Based Assay: Initial cell-based XBP-1 mRNA splicing assays confirmed IRE-1α inhibition with several potent 5-bromo and 6 bromo o-vanillins. HEK293 cells were incubated with compound either overnight or for 2 hours prior to IRE-1α activation with the UPR inducing reagent thapsigargin. IRE-1α mediated XBP-1 splicing was measured by RT-PCR using XBP-1 specific primers flanking the 26 bp intron excised by IRE-1α. The results are shown in FIG. 1. It can be observed that at the higher concentrations, there is relatively more of the unspliced XBP-1 (upper band: substrate) compared to the spliced form (lower band: product).
Measurement: EC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 229.24, ALogP 2.28, HBA 4, HBD 1, PSA 59.42, QED 0.82
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 JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in CD34+ human whole blood assessed as reduction in EOP induced STAT5 phosphorylation preincubated for 45 mins followed by EOP addition measured after 15 mins by flow cytometric analysis
Measurement: IC50 = 4090 nM (pChEMBL 5.389999866485596)
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 JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 373.48, ALogP 2.28, HBA 6, HBD 1, PSA 102.74, QED 0.86
Compound (SMILES): Cc1nc(NCc2cnn(C)c2)cc(OC[C@H]2C[C@@H]2c2ccccn2)n1
InChIKey: LWZXBBCMVOLFBF-CVEARBPZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 350.43, ALogP 2.71, HBA 7, HBD 1, PSA 77.75, QED 0.71
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: Electrophysiology Assay: Block of Kir1.1 (ROMK1) currents was examined by whole cell voltage clamp (Hamill et. al. Pfluegers Archives 391:85-100 (1981)) using the IonWorks Quattro automated electrophysiology platform (Molecular Devices, Sunnyvale, Calif.). Chinese hamster ovary cells stably expressing Kir1.1 channels were maintained in T-75 flasks in cell culture media in a humidified 10% CO2 incubator at 37 C. Prior to an experiment, Kir1.1 expression was induced by overnight incubation with 1 mM sodium butyrate. On the day of the experiment, cells were dissociated with 2.5 mL of Versene (Invitrogen 15040-066) for approximately 6 min at 37 C. and suspended in 10 mL of bath solution containing (in mM): 150 NaCl, 10 KCl, 2.7 CaCl2, 0.5 MgCl2, 5 HEPES, pH 7.4. After centrifugation, the cell pellet was resuspended in approximately 4.0 mL of bath solution and placed in the IonWorks instrument. The intracellular solution consisted of (in mM): 80 K gluconate, 40 KCl, 20 KF, 3.2 MgCl2, 3 EGTA, 5 Hepes, pH 7.4.
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(-c2ncccn2)c(C(=O)N2C3CCC2C(COc2ccccn2)C3)n1
InChIKey: WKBJARZMMUKHBI-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 = 500 nM (pChEMBL 6.300000190734863)
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/Hypocretin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56718
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 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.45, ALogP 2.44, HBA 7, HBD 0, PSA 86.03, QED 0.67