lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2ccc(C(=O)Nc3cc(C(=O)NC4CC4)ccc3C)s2)cc1
InChIKey: KVSYGXJLPJDFLW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of human p38beta expressed in Escherichia coli using MBP as substrate preincubated for 10 mins prior to substrate addition measured after 45 mins by microbeta scintillation counting analysis
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 406.51, ALogP 4.88, HBA 4, HBD 2, PSA 67.43, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc(-c2ccc(C#N)cc2)s1
InChIKey: GBEBCBVAFSGAEO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of human p38beta expressed in Escherichia coli using MBP as substrate preincubated for 10 mins prior to substrate addition measured after 45 mins by microbeta scintillation counting analysis
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 401.49, ALogP 4.74, HBA 4, HBD 2, PSA 81.99, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc(-c2ccc(CO)cc2)s1
InChIKey: YCHQFRFMSZAMGH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of human p38beta expressed in Escherichia coli using MBP as substrate preincubated for 10 mins prior to substrate addition measured after 45 mins by microbeta scintillation counting analysis
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 406.51, ALogP 4.36, HBA 4, HBD 3, PSA 78.43, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc(-c2ccc(CN(C)C)cc2)s1
InChIKey: UMOQDMLDLKTMII-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of human p38beta expressed in Escherichia coli using MBP as substrate preincubated for 10 mins prior to substrate addition measured after 45 mins by microbeta scintillation counting analysis
Measurement: IC50 = 1514 nM (pChEMBL 5.820000171661377)
Descriptors: MW 433.58, ALogP 4.93, HBA 4, HBD 2, PSA 61.44, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc(-c2ccc(C(=O)N(C)C)cc2)s1
InChIKey: UKKGLZFUGQGJSZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of human p38beta expressed in Escherichia coli using MBP as substrate preincubated for 10 mins prior to substrate addition measured after 45 mins by microbeta scintillation counting analysis
Measurement: IC50 = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 447.56, ALogP 4.57, HBA 4, HBD 2, PSA 78.51, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc(-c2ccc(C(=O)N3CCOCC3)cc2)s1
InChIKey: HTFVITLDAZUSJX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of human p38beta expressed in Escherichia coli using MBP as substrate preincubated for 10 mins prior to substrate addition measured after 45 mins by microbeta scintillation counting analysis
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 489.6, ALogP 4.34, HBA 5, HBD 2, PSA 87.74, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc(-c2ccc(C(=O)N3CCCCC3)cc2)s1
InChIKey: ZBZUZJQNKUWJSS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of human p38beta expressed in Escherichia coli using MBP as substrate preincubated for 10 mins prior to substrate addition measured after 45 mins by microbeta scintillation counting analysis
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 487.63, ALogP 5.49, HBA 4, HBD 2, PSA 78.51, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc(-c2ccccn2)s1
InChIKey: CNPUBZBBLBMSAM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of human p38beta expressed in Escherichia coli using MBP as substrate preincubated for 10 mins prior to substrate addition measured after 45 mins by microbeta scintillation counting analysis
Measurement: IC50 = 6799 nM (pChEMBL 5.170000076293945)
Descriptors: MW 377.47, ALogP 4.26, HBA 4, HBD 2, PSA 71.09, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc(-c2cccnc2)s1
InChIKey: ZLBVVUMOZWDVAU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of human p38beta expressed in Escherichia coli using MBP as substrate preincubated for 10 mins prior to substrate addition measured after 45 mins by microbeta scintillation counting analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 377.47, ALogP 4.26, HBA 4, HBD 2, PSA 71.09, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc(-c2ccncc2)s1
InChIKey: YTGWXEIUYWQLJS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of human p38beta expressed in Escherichia coli using MBP as substrate preincubated for 10 mins prior to substrate addition measured after 45 mins by microbeta scintillation counting analysis
Measurement: IC50 = 771 nM (pChEMBL 6.110000133514404)
Descriptors: MW 377.47, ALogP 4.26, HBA 4, HBD 2, PSA 71.09, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc(-c2cncc(F)c2)s1
InChIKey: GWAMNECAZIXYSS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of human p38beta expressed in Escherichia coli using MBP as substrate preincubated for 10 mins prior to substrate addition measured after 45 mins by microbeta scintillation counting analysis
Measurement: IC50 = 2402 nM (pChEMBL 5.619999885559082)
Descriptors: MW 395.46, ALogP 4.4, HBA 4, HBD 2, PSA 71.09, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc(-c2cnccc2N2CCOCC2)s1
InChIKey: FMPGVEXFSHPKCI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of human p38beta expressed in Escherichia coli using MBP as substrate preincubated for 10 mins prior to substrate addition measured after 45 mins by microbeta scintillation counting analysis
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 462.58, ALogP 4.1, HBA 6, HBD 2, PSA 83.56, QED 0.58
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)Nc3cc(C(=O)NC4CC4)ccc3C)s2)cn1
InChIKey: ILNRGJOBWHKROC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of human p38beta expressed in Escherichia coli using MBP as substrate preincubated for 10 mins prior to substrate addition measured after 45 mins by microbeta scintillation counting analysis
Measurement: IC50 = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 391.5, ALogP 4.57, HBA 4, HBD 2, PSA 71.09, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc2cc[nH]c2c1
InChIKey: BWOIYZBHFKORIS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of human p38beta expressed in Escherichia coli using MBP as substrate preincubated for 10 mins prior to substrate addition measured after 45 mins by microbeta scintillation counting analysis
Measurement: IC50 = 6173 nM (pChEMBL 5.210000038146973)
Descriptors: MW 333.39, ALogP 3.62, HBA 2, HBD 3, PSA 73.99, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc2ccn(C)c2c1
InChIKey: PUZHKYXTJMQSQI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of human p38beta expressed in Escherichia coli using MBP as substrate preincubated for 10 mins prior to substrate addition measured after 45 mins by microbeta scintillation counting analysis
Measurement: IC50 = 21920 nM (pChEMBL 4.659999847412109)
Descriptors: MW 347.42, ALogP 3.63, HBA 3, HBD 2, PSA 63.13, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc2ccn(C(C)C)c2c1
InChIKey: XALOBQSJVMLOIC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of human p38beta expressed in Escherichia coli using MBP as substrate preincubated for 10 mins prior to substrate addition measured after 45 mins by microbeta scintillation counting analysis
Measurement: IC50 = 14890 nM (pChEMBL 4.829999923706055)
Descriptors: MW 375.47, ALogP 4.68, HBA 3, HBD 2, PSA 63.13, QED 0.68
Compound (SMILES): CCOC(=O)n1ccc2ccc(C(=O)Nc3cc(C(=O)NC4CC4)ccc3C)cc21
InChIKey: SNCXIBOVAVIFGA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of human p38beta expressed in Escherichia coli using MBP as substrate preincubated for 10 mins prior to substrate addition measured after 45 mins by microbeta scintillation counting analysis
Measurement: IC50 = 7084 nM (pChEMBL 5.150000095367432)
Descriptors: MW 405.45, ALogP 4.1, HBA 5, HBD 2, PSA 89.43, QED 0.67
Compound (SMILES): c1ccc(-c2cncc(C3=NCCCC3)c2)cc1
InChIKey: QOWBJHLJMBYNKV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Silent agonist activity at human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as induction of PNU-120596-stimulated peak current
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 236.32, ALogP 3.72, HBA 2, HBD 0, PSA 25.25, QED 0.78
Compound (SMILES): CC(C)=CC(=O)OC(C)(C)[C@@H]1Cc2cc3ccc(=O)oc3cc2O1
InChIKey: PQCLZBCFLJVBGA-INIZCTEOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) using acetylcholine iodide as substrate preincubated for 15 mins prior to substrate addition by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.36, ALogP 3.38, HBA 5, HBD 0, PSA 65.74, QED 0.49
Compound (SMILES): COc1ccc(/C=C2\OC(=O)C([C@@H](O)c3cc(Br)c(OC)c(Br)c3)=C2c2cc(Br)c(O)c(Br)c2)cc1
InChIKey: PFYWKGUTCUHXDB-QVARGSHZSA-N
Target: Isocitrate lyase (SINGLE PROTEIN), Candida albicans
UniProt: Q9P8Q7
Assay: Inhibition of recombinant Candida albicans ATCC 10231 ICL using phenylhydrazine and isocitrate as substrate assessed as formation of glyoxylate phenylhydrazone after 30 mins by spectrophotometric analysis
Measurement: IC50 = 17160 nM (pChEMBL 4.760000228881836)
Descriptors: MW 746.04, ALogP 7.54, HBA 6, HBD 2, PSA 85.22, QED 0.25
Compound (SMILES): COC(=O)/C(C(=O)c1cc(Br)c(O)c(Br)c1)=C(\C(=O)OC)c1cc(Br)c(O)c(Br)c1
InChIKey: WOJXBWZIOKWNOU-YPKPFQOOSA-N
Target: Isocitrate lyase (SINGLE PROTEIN), Candida albicans
UniProt: Q9P8Q7
Assay: Inhibition of recombinant Candida albicans ATCC 10231 ICL using phenylhydrazine and isocitrate as substrate assessed as formation of glyoxylate phenylhydrazone after 30 mins by spectrophotometric analysis
Measurement: IC50 = 75170 nM (pChEMBL 4.119999885559082)
Descriptors: MW 671.91, ALogP 5.13, HBA 7, HBD 2, PSA 110.13, QED 0.15
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CCP(=O)(O)O)O[C@](O)(C(=O)O)C[C@@H]1O
InChIKey: YWCWXZOCMORFBO-KFRVFMFJSA-N
Target: N-acylneuraminate-9-phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBE9
Assay: Reversible inhibition of recombinant HDHD4 (unknown origin) using Neu5Ac-9-P as substrate assessed as release of phosphate after 30 mins by maiachite green assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 387.28, ALogP -3.3, HBA 8, HBD 8, PSA 214.08, QED 0.2
Compound (SMILES): O=S(=O)(O)c1ccc(CCNc2nc(C#Cc3ccccc3)nc3c2ncn3[C@H]2[C@H](O)[C@H](O)[C@@H]3C[C@@H]32)cc1
InChIKey: ODDDHQVHKBFNES-IRYUZJHDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from mouse adenosine A3 receptor expressed in HEK293 cell membranes after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 531.59, ALogP 2.04, HBA 9, HBD 4, PSA 150.46, QED 0.22
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccccc4)nc(C#Cc4ccccc4)nc31)[C@H](O)[C@@H]2O
InChIKey: XHVZGOCXMKSHJQ-YUBGWGQWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Agonist activity at mouse adenosine A3 receptor expressed in HEK293 cell membranes assessed as inhibition of forskolin-stimulated cAMP production preincubated for 30 mins prior to forskolin-treatment measured after 15 mins by ELISA
Measurement: EC50 = 3.33 nM (pChEMBL 8.479999542236328)
Descriptors: MW 508.58, ALogP 1.91, HBA 8, HBD 4, PSA 125.19, QED 0.29
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccc(S(=O)(=O)O)cc4)nc(C#Cc4ccccc4)nc31)[C@H](O)[C@@H]2O
InChIKey: CWXDUDVELGRJRG-YUBGWGQWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from mouse adenosine A3 receptor expressed in HEK293 cell membranes after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 71.1 nM (pChEMBL 7.150000095367432)
Descriptors: MW 588.65, ALogP 1.16, HBA 10, HBD 5, PSA 179.56, QED 0.16
Compound (SMILES): COc1cc(/C=C/c2ccc(NCc3cc(NC(C)C)ccc3O)cc2)cc(OC)c1
InChIKey: WOFUIVOPXUNOOF-AATRIKPKSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-mediated amyloid beta (1 to 42) aggregation (unknown origin) after 48 hrs by thioflavin T fluorescence assay
Measurement: IC50 = 18350 nM (pChEMBL 4.739999771118164)
Descriptors: MW 418.54, ALogP 6.01, HBA 5, HBD 3, PSA 62.75, QED 0.29
Compound (SMILES): COc1cc(/C=C/c2ccc(NCc3cc(N(C)C)ccc3O)cc2)cc(OC)c1
InChIKey: ARWNSSJFJLNQOG-AATRIKPKSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using benzylamine as substrate incubated for 15 mins prior to substrate addition measured after 20 mins by fluorescence plate reader analysis
Measurement: IC50 = 12160 nM (pChEMBL 4.920000076293945)
Descriptors: MW 404.51, ALogP 5.26, HBA 5, HBD 2, PSA 53.96, QED 0.5
Compound (SMILES): CCCNc1ccc(O)c(CNc2ccc(/C=C/c3cc(OC)cc(OC)c3)cc2)c1
InChIKey: DSKPLBOJKCKGMM-AATRIKPKSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-mediated amyloid beta (1 to 42) aggregation (unknown origin) after 48 hrs by thioflavin T fluorescence assay
Measurement: IC50 = 13070 nM (pChEMBL 4.880000114440918)
Descriptors: MW 418.54, ALogP 6.01, HBA 5, HBD 3, PSA 62.75, QED 0.28
Compound (SMILES): COc1cc(/C=C/c2ccc(NCc3cc(NCC(C)C)ccc3O)cc2)cc(OC)c1
InChIKey: XHUYTOZEVSPCJI-AATRIKPKSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-mediated amyloid beta (1 to 42) aggregation (unknown origin) after 48 hrs by thioflavin T fluorescence assay
Measurement: IC50 = 10320 nM (pChEMBL 4.989999771118164)
Descriptors: MW 432.56, ALogP 6.26, HBA 5, HBD 3, PSA 62.75, QED 0.26
Compound (SMILES): CCC1C(=O)N(C)c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1c1ccc(C#N)cc1
InChIKey: SQHOHRAPERDRPS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged Plk1 (unknown origin) assessed as inhibition of DEKTDDED phosphorylation at Thr1342 after 60 mins by TR-FRET assay
Measurement: IC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 453.48, ALogP 4.23, HBA 7, HBD 0, PSA 90.94, QED 0.46
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccccc3)nc2N1c1cncnc1
InChIKey: HKSMOPLPIGGMTK-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged Plk1 (unknown origin) assessed as inhibition of DEKTDDED phosphorylation at Thr1342 after 60 mins by TR-FRET assay
Measurement: IC50 = 7760 nM (pChEMBL 5.110000133514404)
Descriptors: MW 412.46, ALogP 3.01, HBA 8, HBD 0, PSA 92.93, QED 0.51
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1c1cn[nH]c1
InChIKey: DDHRKINLNCDPNG-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of Plk2 (unknown origin) transfected in HEK293 cells assessed as inhibition of alpha-synuclein phosphorylation at ser129 after 2 hrs by ELISA
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 418.44, ALogP 3.08, HBA 7, HBD 1, PSA 95.83, QED 0.55
Compound (SMILES): CCC1C(=O)N(C)c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1c1cc[nH]n1
InChIKey: QCJIMVKECGDPPA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of Plk2 (unknown origin) transfected in HEK293 cells assessed as inhibition of alpha-synuclein phosphorylation at ser129 after 2 hrs by ELISA
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 418.44, ALogP 3.08, HBA 7, HBD 1, PSA 95.83, QED 0.55
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1c1cnn(C)c1
InChIKey: RVEBOFKFYDCQPT-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of Plk2 (unknown origin) transfected in HEK293 cells assessed as inhibition of alpha-synuclein phosphorylation at ser129 after 2 hrs by ELISA
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 432.46, ALogP 3.1, HBA 8, HBD 0, PSA 84.97, QED 0.49
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1c1ccn(C)n1
InChIKey: JMVCDNFYMJCUDW-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of Plk2 (unknown origin) transfected in HEK293 cells assessed as inhibition of alpha-synuclein phosphorylation at ser129 after 2 hrs by ELISA
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 432.46, ALogP 3.1, HBA 8, HBD 0, PSA 84.97, QED 0.49
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1c1ccnn1C
InChIKey: RJBBMLHRKBGRBY-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged Plk1 (unknown origin) assessed as inhibition of DEKTDDED phosphorylation at Thr1342 after 60 mins by TR-FRET assay
Measurement: IC50 = 28800 nM (pChEMBL 4.539999961853027)
Descriptors: MW 432.46, ALogP 3.1, HBA 8, HBD 0, PSA 84.97, QED 0.49
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(-c3cn[nH]c3-c3nccs3)nc2N1C1CCOCC1
InChIKey: NILXCNICWMPUMM-CQSZACIVSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of Plk2 (unknown origin) transfected in HEK293 cells assessed as inhibition of alpha-synuclein phosphorylation at ser129 after 2 hrs by ELISA
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 425.52, ALogP 2.73, HBA 8, HBD 1, PSA 100.13, QED 0.69
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(-c3cn[nH]c3-c3nccs3)nc2N1[C@H]1CCOC1
InChIKey: PBCXNVUBDXBJNG-WCQYABFASA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of Plk2 (unknown origin) transfected in HEK293 cells assessed as inhibition of alpha-synuclein phosphorylation at ser129 after 2 hrs by ELISA
Measurement: IC50 = 3190 nM (pChEMBL 5.5)
Descriptors: MW 411.49, ALogP 2.34, HBA 8, HBD 1, PSA 100.13, QED 0.7
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(-c3cn[nH]c3-c3nccs3)nc2N1c1cn[nH]c1
InChIKey: CPDRDZZZFNTJCE-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of Plk2 (unknown origin) transfected in HEK293 cells assessed as inhibition of alpha-synuclein phosphorylation at ser129 after 2 hrs by ELISA
Measurement: IC50 = 5820 nM (pChEMBL 5.239999771118164)
Descriptors: MW 407.46, ALogP 2.61, HBA 8, HBD 2, PSA 119.58, QED 0.53
Compound (SMILES): CCC1C(=O)N(C)c2cnc(-c3cn[nH]c3-c3nccs3)nc2N1c1cnn(C)c1
InChIKey: XNXPWGGHJWESTI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged Plk1 (unknown origin) assessed as inhibition of DEKTDDED phosphorylation at Thr1342 after 60 mins by TR-FRET assay
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 421.49, ALogP 2.62, HBA 9, HBD 1, PSA 108.72, QED 0.54
Compound (SMILES): CCCC1CCC(N(Cc2ccc3c(c2)OCO3)c2nc(C#N)nc(N3CCOCC3)n2)CC1
InChIKey: ZCIZKXJBEHMMAB-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 464.57, ALogP 3.67, HBA 9, HBD 0, PSA 96.63, QED 0.61
Compound (SMILES): N#Cc1nc(N2CCOCC2)nc(N(Cc2ccc3c(c2)OCO3)C2CCCCC2)n1
InChIKey: XIBXSHYLOPJAAA-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 422.49, ALogP 2.65, HBA 9, HBD 0, PSA 96.63, QED 0.72
Compound (SMILES): N#Cc1nc(N2CCOCC2)nc(N(c2ccccc2F)C2CCCCC2)n1
InChIKey: DVJXUQCIGVUWTD-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 382.44, ALogP 3.19, HBA 7, HBD 0, PSA 78.17, QED 0.8
Compound (SMILES): N#Cc1nc(N2CCOCC2)nc(N(c2ccccc2)c2ccccc2)n1
InChIKey: HALQGNYTLKYDHV-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 358.41, ALogP 3.05, HBA 7, HBD 0, PSA 78.17, QED 0.71
Compound (SMILES): CCN(c1nc(C#N)nc(N2CCOCC2)n1)C1CCCCC1
InChIKey: KXIUYAWYUAOCSP-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 316.41, ALogP 1.74, HBA 7, HBD 0, PSA 78.17, QED 0.84
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)s1
InChIKey: HGMSIFPMRNSKFF-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 434.37, ALogP 5.83, HBA 4, HBD 2, PSA 58.95, QED 0.51
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1csc(-c2ccc(C(F)(F)F)cc2)n1
InChIKey: MFSCSVBDDLAACN-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 397.81, ALogP 6.13, HBA 3, HBD 2, PSA 54.02, QED 0.56
Compound (SMILES): CCCc1c(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cnn1-c1ccc(Cl)cc1
InChIKey: LOEZFQMZZKZHOO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 438.84, ALogP 6.02, HBA 4, HBD 2, PSA 68.18, QED 0.49
Compound (SMILES): CSc1cccc(NC(=O)Nc2sc3ccccc3c2Cl)c1
InChIKey: PFISQWBYPMMZPL-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 348.88, ALogP 5.92, HBA 3, HBD 2, PSA 41.13, QED 0.58
Compound (SMILES): CS(=O)(=O)c1sc(C(=O)NC(=S)Nc2ccc(OC(F)(F)F)cc2)c2ccccc12
InChIKey: FIHOSKQKWGIWEA-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.51, ALogP 4.33, HBA 6, HBD 2, PSA 84.5, QED 0.55
Compound (SMILES): CCOC(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIKey: YOHOSWHYUKYHIA-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 397.28, ALogP 4.3, HBA 4, HBD 2, PSA 67.43, QED 0.6
Compound (SMILES): O=C(NC(=S)Nc1ccc(O)cc1)c1sc2ccccc2c1Cl
InChIKey: GFYCIJMDDJVZNN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 362.86, ALogP 4.39, HBA 4, HBD 3, PSA 61.36, QED 0.47
Compound (SMILES): O=C(NC(=S)Nc1ncccc1OCc1ccccc1)c1cccn1S(=O)(=O)c1ccccc1
InChIKey: UGVDLZWWHVIFQB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 492.58, ALogP 3.83, HBA 7, HBD 2, PSA 102.32, QED 0.38
Compound (SMILES): CO[C@@]1(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CCP(=O)(O)O)O1
InChIKey: NGFVOSJQZXNHAE-XAGGSGLKSA-N
Target: N-acylneuraminate-9-phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBE9
Assay: Inhibition of recombinant HDHD4 (unknown origin) using Neu5Ac-9-P as substrate assessed as release of phosphate after 30 mins by maiachite green assay
Measurement: IC50 = 49800 nM (pChEMBL 4.300000190734863)
Descriptors: MW 401.31, ALogP -2.64, HBA 8, HBD 7, PSA 203.08, QED 0.21
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CCC(=O)O)O[C@](O)(C(=O)O)C[C@@H]1O
InChIKey: YQSMYJOOPDMENX-MMCFUQFSSA-N
Target: N-acylneuraminate-9-phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBE9
Assay: Inhibition of recombinant HDHD4 (unknown origin) using Neu5Ac-9-P as substrate assessed as release of phosphate after 30 mins by maiachite green assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.31, ALogP -3, HBA 8, HBD 7, PSA 193.85, QED 0.25
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)s3)C(CCC(=O)O)C2)nc1C(F)(F)F
InChIKey: JTJZGXVVDAEPIA-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor (unknown origin) assessed as inhibition of GTPgammaS binding after 1 hr by scintillation counting analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 624.02, ALogP 3.32, HBA 10, HBD 2, PSA 170, QED 0.42
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCCN(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)nc1C
InChIKey: WXFHJUTYLPESPH-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 512.01, ALogP 2.76, HBA 9, HBD 1, PSA 132.7, QED 0.61
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2C)nc1C
InChIKey: CSJGQSBCSQFHSP-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 512.01, ALogP 2.76, HBA 9, HBD 1, PSA 132.7, QED 0.61
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2C[C@@H]3C[C@H]2CN3C(=O)NS(=O)(=O)c2ccc(Cl)s2)nc1C
InChIKey: ZVMFZNZLUQHWAV-KBPBESRZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 510, ALogP 2.51, HBA 9, HBD 1, PSA 132.7, QED 0.61
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CC3CN(C(=O)NS(=O)(=O)c4ccccc4)CC3C2)nc1C
InChIKey: XBBLJGOBAWABOE-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor (unknown origin) assessed as inhibition of GTPgammaS binding after 1 hr by scintillation counting analysis
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 483.55, ALogP 1.9, HBA 8, HBD 1, PSA 132.7, QED 0.64
Compound (SMILES): COC(=O)c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)c(Cl)c1
InChIKey: NPPOKWMMVGLMKT-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor (unknown origin) assessed as inhibition of GTPgammaS binding after 1 hr by scintillation counting analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 479.37, ALogP 2.46, HBA 8, HBD 1, PSA 108.91, QED 0.67
Compound (SMILES): CCCOC(=O)c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)c(Cl)c1
InChIKey: XISVCAGCODBBBH-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor (unknown origin) assessed as inhibition of GTPgammaS binding after 1 hr by scintillation counting analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 507.42, ALogP 3.24, HBA 8, HBD 1, PSA 108.91, QED 0.6
Compound (SMILES): CCCCOC(=O)c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)c(Cl)c1
InChIKey: MXUMUFQZUKAXKE-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor (unknown origin) assessed as inhibition of GTPgammaS binding after 1 hr by scintillation counting analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 521.45, ALogP 3.63, HBA 8, HBD 1, PSA 108.91, QED 0.44
Compound (SMILES): CC(C)OC(=O)c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)c(Cl)c1
InChIKey: XXFVNYOVKCSHGL-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor (unknown origin) assessed as inhibition of GTPgammaS binding after 1 hr by scintillation counting analysis
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 507.42, ALogP 3.24, HBA 8, HBD 1, PSA 108.91, QED 0.62
Compound (SMILES): CC(C)CCOC(=O)c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)c(Cl)c1
InChIKey: MMCYXMUZXDBPKB-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 535.48, ALogP 3.87, HBA 8, HBD 1, PSA 108.91, QED 0.54
Compound (SMILES): CCCC(=O)c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)c(Cl)c1
InChIKey: VGMHGUWPHMZGNB-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor (unknown origin) assessed as inhibition of GTPgammaS binding after 1 hr by scintillation counting analysis
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 491.42, ALogP 3.65, HBA 7, HBD 1, PSA 99.68, QED 0.62
Compound (SMILES): O=C(c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)c(Cl)c1)C1CC1
InChIKey: VEJNOPYLXFLQPA-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human washed platelets assessed as inhibition of fibrinogen-induced aggregation
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 489.41, ALogP 3.26, HBA 7, HBD 1, PSA 99.68, QED 0.65
Compound (SMILES): CCCS(=O)(=O)c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)c(Cl)c1
InChIKey: HBLIPFDRTLHMEB-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor (unknown origin) assessed as inhibition of GTPgammaS binding after 1 hr by scintillation counting analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 527.48, ALogP 2.85, HBA 8, HBD 1, PSA 116.75, QED 0.61
Compound (SMILES): CCOC(=O)c1ccc(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)c(Cl)c1
InChIKey: MVHFRUQJRRHIOK-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor (unknown origin) assessed as inhibition of GTPgammaS binding after 1 hr by scintillation counting analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 492.41, ALogP 3.45, HBA 7, HBD 1, PSA 96.02, QED 0.64
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NCCc3cccs3)CC2)nc1C(F)(F)F
InChIKey: BLGPKCWUDJSVOF-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 481.5, ALogP 3.28, HBA 7, HBD 1, PSA 98.56, QED 0.64
Compound (SMILES): Oc1cc(O)cc(/C=C/c2ccc(NCc3ccccc3O)cc2)c1
InChIKey: IOKRQARQNXPXLW-AATRIKPKSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-mediated amyloid beta (1 to 42) aggregation (unknown origin) after 48 hrs by thioflavin T fluorescence assay
Measurement: IC50 = 10220 nM (pChEMBL 4.989999771118164)
Descriptors: MW 333.39, ALogP 4.59, HBA 4, HBD 4, PSA 72.72, QED 0.52
Compound (SMILES): Oc1cc(O)cc(/C=C/c2ccc(NCc3cccc(O)c3O)cc2)c1
InChIKey: DIXXIOPKPJGRTI-SNAWJCMRSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-mediated amyloid beta (1 to 42) aggregation (unknown origin) after 48 hrs by thioflavin T fluorescence assay
Measurement: IC50 = 7870 nM (pChEMBL 5.099999904632568)
Descriptors: MW 349.39, ALogP 4.29, HBA 5, HBD 5, PSA 92.95, QED 0.35
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(CNc2ccc(/C=C/c3cc(O)cc(O)c3)cc2)c1
InChIKey: GVFXWVSCLHYYDC-OWOJBTEDSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-mediated amyloid beta (1 to 42) aggregation (unknown origin) after 48 hrs by thioflavin T fluorescence assay
Measurement: IC50 = 7060 nM (pChEMBL 5.150000095367432)
Descriptors: MW 378.38, ALogP 4.49, HBA 6, HBD 4, PSA 115.86, QED 0.29
Compound (SMILES): CN(C)c1ccc(O)c(CNc2ccc(/C=C/c3cc(O)cc(O)c3)cc2)c1
InChIKey: GYDUDZPNGRTASE-ONEGZZNKSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using benzylamine as substrate incubated for 15 mins prior to substrate addition measured after 20 mins by fluorescence plate reader analysis
Measurement: IC50 = 14090 nM (pChEMBL 4.849999904632568)
Descriptors: MW 376.46, ALogP 4.65, HBA 5, HBD 4, PSA 75.96, QED 0.47
Compound (SMILES): CN(C)c1ccccc1CNc1ccc(/C=C/c2cc(O)cc(O)c2)cc1
InChIKey: RRNPPAPCRPPEFR-BQYQJAHWSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-mediated amyloid beta (1 to 42) aggregation (unknown origin) after 48 hrs by thioflavin T fluorescence assay
Measurement: IC50 = 14160 nM (pChEMBL 4.849999904632568)
Descriptors: MW 360.46, ALogP 4.95, HBA 4, HBD 3, PSA 55.73, QED 0.54
Compound (SMILES): COc1ccc(/C=C/c2ccc(NCc3cc(N(C)C)ccc3O)cc2)cc1
InChIKey: BGTZOETWBWQVFD-SNAWJCMRSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-mediated amyloid beta (1 to 42) aggregation (unknown origin) after 48 hrs by thioflavin T fluorescence assay
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 374.48, ALogP 5.25, HBA 4, HBD 2, PSA 44.73, QED 0.55
Compound (SMILES): CN(C)c1ccc(/C=C/c2ccc(NCc3cc(N(C)C)ccc3O)cc2)cc1
InChIKey: JDOVFUYIDKBDIZ-AATRIKPKSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-mediated amyloid beta (1 to 42) aggregation (unknown origin) after 48 hrs by thioflavin T fluorescence assay
Measurement: IC50 = 10660 nM (pChEMBL 4.96999979019165)
Descriptors: MW 387.53, ALogP 5.31, HBA 4, HBD 2, PSA 38.74, QED 0.54
Compound (SMILES): COc1cc(/C=C/C(=O)/C=C/c2ccc(OC3CCCCO3)c(OC)c2)ccc1OC1CCCCO1
InChIKey: SXUDATWRYUURAA-UTLPMFLDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of 11beta-HSD1 in Sprague-Dawley rat leydig cells at 100 uM
Measurement: IC50 = 52476 nM (pChEMBL 4.28000020980835)
Descriptors: MW 494.58, ALogP 5.81, HBA 7, HBD 0, PSA 72.45, QED 0.39
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CF
InChIKey: ASXVEBPEZMSPHB-YJBOKZPZSA-N
Target: Calpain-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O14815
Assay: Inhibition of human recombinant mini-CAPN9 pre-incubated for 10 mins before calpain FRET peptide 5-FAM /QXL520 substrate addition by FLIPR assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 386.42, ALogP 2.57, HBA 4, HBD 2, PSA 84.5, QED 0.69
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)OCc1ccccc1
InChIKey: FORKMQOAVASSQR-JXSIRYTQSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Cbz-Phe-Arg-AMC as substrate after 10 mins by fluorescence assay
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 582.72, ALogP 5.63, HBA 5, HBD 2, PSA 101.57, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)O
InChIKey: LUWNQRCIIOOCLS-ITDBXDHNSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of MR121-Nrf2 from human N-terminal His-tagged Kelch-DC domain of Keap1 (321 to 609) expressed in Escherichia coli BL21 (DE3) after 40 mins by 2D-FIDA assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 1858.04
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccccc3C(F)(F)F)[nH]c2=O)c(C)c1
InChIKey: XHKKCXMZBGDTIT-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of Cys5-LDEETGEFL-NH2 binding to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) measured after 10 to 15 mins by fluorescence polarization assay
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 497.52, ALogP 3.97, HBA 6, HBD 2, PSA 108.99, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
InChIKey: XLLVCULLOGKYOO-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of MR121-Nrf2 from human N-terminal His-tagged Kelch-DC domain of Keap1 (321 to 609) expressed in Escherichia coli BL21 (DE3) after 40 mins by 2D-FIDA assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 498.58, ALogP 4.46, HBA 6, HBD 2, PSA 110.8, QED 0.37
Compound (SMILES): O=c1[nH]c(=S)[nH]c2cc(C(F)(F)F)nn12
InChIKey: IHUMNWLSVTXKRF-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of recombinant Escherichia coli thymidine phosphorylase using thymidine as substrate by UV-spectrophotometric analysis
Measurement: IC50 = 32600 nM (pChEMBL 4.489999771118164)
Descriptors: MW 236.18, ALogP 1.1, HBA 4, HBD 2, PSA 65.95, QED 0.67
Compound (SMILES): O=c1[nH]c(=S)[nH]c2cc(-c3ccc(F)cc3)nn12
InChIKey: LQURIYYFJXLKRZ-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of recombinant Escherichia coli thymidine phosphorylase using thymidine as substrate by UV-spectrophotometric analysis
Measurement: IC50 = 41700 nM (pChEMBL 4.380000114440918)
Descriptors: MW 262.27, ALogP 1.89, HBA 4, HBD 2, PSA 65.95, QED 0.66
Compound (SMILES): O=c1[nH]c(=S)[nH]c2cc(-c3ccc(Cl)cc3)nn12
InChIKey: QOSNYBQJVZPLSO-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli recombinant thymidine phosphorylase using thymidine as substrate after 4 to 20 mins by UV spectrophotometry
Measurement: IC50 = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 278.72, ALogP 2.4, HBA 4, HBD 2, PSA 65.95, QED 0.67
Compound (SMILES): O=c1[nH]c(=S)[nH]c2cc(-c3ccc(Br)cc3)nn12
InChIKey: OOQQQYYMIGUDIO-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of recombinant Escherichia coli thymidine phosphorylase using thymidine as substrate by UV-spectrophotometric analysis
Measurement: IC50 = 34900 nM (pChEMBL 4.460000038146973)
Descriptors: MW 323.18, ALogP 2.51, HBA 4, HBD 2, PSA 65.95, QED 0.68
Compound (SMILES): O=c1[nH]c(=S)[nH]c2cc(-c3ccc(C(F)(F)F)cc3)nn12
InChIKey: QBUAYNQZPUZZRY-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli recombinant thymidine phosphorylase using thymidine as substrate after 4 to 20 mins by UV spectrophotometry
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 312.28, ALogP 2.77, HBA 4, HBD 2, PSA 65.95, QED 0.68
Compound (SMILES): Cc1ccc(-c2cc3[nH]c(=S)[nH]c(=O)n3n2)cc1
InChIKey: FWFNIWDKJJOJPY-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of recombinant Escherichia coli thymidine phosphorylase using thymidine as substrate by UV-spectrophotometric analysis
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 258.31, ALogP 2.06, HBA 4, HBD 2, PSA 65.95, QED 0.66
Compound (SMILES): CC(C)(C)c1ccc(-c2cc3[nH]c(=S)[nH]c(=O)n3n2)cc1
InChIKey: STCGVSABFFZGBH-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of recombinant Escherichia coli thymidine phosphorylase using thymidine as substrate by UV-spectrophotometric analysis
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 300.39, ALogP 3.04, HBA 4, HBD 2, PSA 65.95, QED 0.68
Compound (SMILES): COc1ccc(-c2cc3[nH]c(=S)[nH]c(=O)n3n2)cc1
InChIKey: FWHZHZMSRIUXIL-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of recombinant Escherichia coli thymidine phosphorylase using thymidine as substrate by UV-spectrophotometric analysis
Measurement: IC50 = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 274.31, ALogP 1.76, HBA 5, HBD 2, PSA 75.18, QED 0.7
Compound (SMILES): O=c1[nH]c(=S)[nH]c2cc(-c3ccccc3)nn12
InChIKey: VZURCIBUBGHDQZ-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli assessed as conversion of thymidine to thymine after 4 to 20 mins by spectrophotometric analysis
Measurement: IC50 = 46210 nM (pChEMBL 4.329999923706055)
Descriptors: MW 244.28, ALogP 1.75, HBA 4, HBD 2, PSA 65.95, QED 0.64
Compound (SMILES): Cc1cnn2c(=O)[nH]c(=S)[nH]c12
InChIKey: KQQGDHAPTJYQTO-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of recombinant Escherichia coli thymidine phosphorylase using thymidine as substrate by UV-spectrophotometric analysis
Measurement: IC50 = 87300 nM (pChEMBL 4.059999942779541)
Descriptors: MW 182.21, ALogP 0.39, HBA 4, HBD 2, PSA 65.95, QED 0.58
Compound (SMILES): O=c1[nH]c(=S)[nH]c2c(Cl)cnn12
InChIKey: UXRWJLFOANVOQU-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli recombinant thymidine phosphorylase using thymidine as substrate after 4 to 20 mins by UV spectrophotometry
Measurement: IC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 202.63, ALogP 0.73, HBA 4, HBD 2, PSA 65.95, QED 0.62
Compound (SMILES): O=c1[nH]c(=S)[nH]c2c(Br)cnn12
InChIKey: XMTNPIAUJOZKJN-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli recombinant thymidine phosphorylase using thymidine as substrate after 4 to 20 mins by UV spectrophotometry
Measurement: IC50 = 44400 nM (pChEMBL 4.349999904632568)
Descriptors: MW 247.08, ALogP 0.84, HBA 4, HBD 2, PSA 65.95, QED 0.68
Compound (SMILES): O=c1[nH]c(=S)[nH]c2c(I)cnn12
InChIKey: PFJWCGQVQFOGHL-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli recombinant thymidine phosphorylase using thymidine as substrate after 4 to 20 mins by UV spectrophotometry
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 294.08, ALogP 0.68, HBA 4, HBD 2, PSA 65.95, QED 0.55
Compound (SMILES): C=C(NC(=O)N1CCN(c2ncc(C(=O)OCC)cc2Cl)CC1)c1ccccc1
InChIKey: KKLSFLUGCCBDHM-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 414.89, ALogP 3.41, HBA 5, HBD 1, PSA 74.77, QED 0.76
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)nc1C(F)(F)F
InChIKey: PJSGCRCJPIGURW-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 551.96, ALogP 3.08, HBA 9, HBD 1, PSA 132.7, QED 0.56
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NS(=O)(=O)c3ccccc3)CC2)nc1C(F)(F)F
InChIKey: RVOZZBFXTUFWAQ-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor (unknown origin) assessed as inhibition of GTPgammaS binding after 1 hr by scintillation counting analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 511.48, ALogP 2.37, HBA 8, HBD 1, PSA 132.7, QED 0.61
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NS(=O)(=O)c3ccccc3C)CC2)nc1C(F)(F)F
InChIKey: SXBLWMMNQDYGTG-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 525.51, ALogP 2.68, HBA 8, HBD 1, PSA 132.7, QED 0.59
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NS(=O)(=O)c3ccccc3Cl)CC2)nc1C(F)(F)F
InChIKey: MWNQODBRDGOPEN-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 545.93, ALogP 3.02, HBA 8, HBD 1, PSA 132.7, QED 0.57
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NS(=O)(=O)c3ccc(C)cc3)CC2)nc1C(F)(F)F
InChIKey: HWIBBJSFZYEVKI-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human washed platelets assessed as inhibition of fibrinogen-induced aggregation
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 525.51, ALogP 2.68, HBA 8, HBD 1, PSA 132.7, QED 0.59
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)cc3)CC2)nc1C(F)(F)F
InChIKey: QPTUDBWQWSMCEA-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human washed platelets assessed as inhibition of fibrinogen-induced aggregation
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 545.93, ALogP 3.02, HBA 8, HBD 1, PSA 132.7, QED 0.57
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NS(=O)(=O)c3ccc(F)cc3)CC2)nc1C(F)(F)F
InChIKey: USFSMRAJQUFCNV-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 529.47, ALogP 2.51, HBA 8, HBD 1, PSA 132.7, QED 0.46