lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N1N=C(c2ccc(C)cc2)CC1c1ccc(C(=O)OC(C)Cn2c([N+](=O)[O-])cnc2C)cc1
InChIKey: WXFJAWWXWDNJPZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His-tagged EGFR cytoplasmic domain (645-1186 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry
Measurement: IC50 = 25580 nM (pChEMBL 4.590000152587891)
Descriptors: MW 489.53, ALogP 4.35, HBA 8, HBD 0, PSA 119.93, QED 0.28
Compound (SMILES): CC(C(=O)N[C@H](C#N)CC(N)=O)N(Cc1ccc(Br)cc1)S(C)(=O)=O
InChIKey: USODPOJHBYUVOY-HQVZTVAUSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-MCA as substrate preincubated with protein followed by substrate addition measured every 2 mins for 60 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.31, ALogP 0.48, HBA 5, HBD 2, PSA 133.36, QED 0.62
Compound (SMILES): C[C@@H](C(=O)N[C@H](C#N)CC(N)=O)N(Cc1ccc(-c2ccccc2F)cc1)S(C)(=O)=O
InChIKey: BWWNABQCJGHDSO-YOEHRIQHSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-MCA as substrate preincubated with protein followed by substrate addition measured every 2 mins for 60 mins by microplate reader analysis
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 446.5, ALogP 1.53, HBA 5, HBD 2, PSA 133.36, QED 0.6
Compound (SMILES): C[C@H](C(=O)N[C@H](C#N)CC(N)=O)N(Cc1ccc(-c2ccccc2F)cc1)S(C)(=O)=O
InChIKey: BWWNABQCJGHDSO-PBHICJAKSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-MCA as substrate preincubated with protein followed by substrate addition measured every 2 mins for 60 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.5, ALogP 1.53, HBA 5, HBD 2, PSA 133.36, QED 0.6
Compound (SMILES): C[C@@H](C(=O)N[C@H](C#N)CC(N)=O)N(Cc1ccc(-c2cccc(F)c2)cc1)S(C)(=O)=O
InChIKey: JHVAHEHLMLLUBK-LIRRHRJNSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-MCA as substrate preincubated with protein followed by substrate addition measured every 2 mins for 60 mins by microplate reader analysis
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 446.5, ALogP 1.53, HBA 5, HBD 2, PSA 133.36, QED 0.6
Compound (SMILES): C[C@H](C(=O)N[C@H](C#N)CC(N)=O)N(Cc1ccc(-c2cccc(F)c2)cc1)S(C)(=O)=O
InChIKey: JHVAHEHLMLLUBK-KUHUBIRLSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-MCA as substrate preincubated with protein followed by substrate addition measured every 2 mins for 60 mins by microplate reader analysis
Measurement: IC50 = 2259 nM (pChEMBL 5.650000095367432)
Descriptors: MW 446.5, ALogP 1.53, HBA 5, HBD 2, PSA 133.36, QED 0.6
Compound (SMILES): C[C@@H](C(=O)N[C@H](C#N)CC(N)=O)N(Cc1ccc(-c2ccc(F)cc2)cc1)S(C)(=O)=O
InChIKey: LNBVKMYDYKCHPR-LIRRHRJNSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-MCA as substrate preincubated with protein followed by substrate addition measured every 2 mins for 60 mins by microplate reader analysis
Measurement: IC50 = 1035 nM (pChEMBL 5.989999771118164)
Descriptors: MW 446.5, ALogP 1.53, HBA 5, HBD 2, PSA 133.36, QED 0.6
Compound (SMILES): C[C@H](C(=O)N[C@H](C#N)CC(N)=O)N(Cc1ccc(-c2ccc(F)cc2)cc1)S(C)(=O)=O
InChIKey: LNBVKMYDYKCHPR-KUHUBIRLSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-MCA as substrate preincubated with protein followed by substrate addition measured every 2 mins for 60 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.5, ALogP 1.53, HBA 5, HBD 2, PSA 133.36, QED 0.6
Compound (SMILES): C[C@@H](C(=O)N[C@H](C#N)CC(N)=O)N(Cc1ccc(-c2cccc(F)c2F)cc1)S(C)(=O)=O
InChIKey: KMQWNCGXZXHNCE-BBRMVZONSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-MCA as substrate preincubated with protein followed by substrate addition measured every 2 mins for 60 mins by microplate reader analysis
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 464.49, ALogP 1.67, HBA 5, HBD 2, PSA 133.36, QED 0.58
Compound (SMILES): C[C@H](C(=O)N[C@H](C#N)CC(N)=O)N(Cc1ccc(-c2cccc(F)c2F)cc1)S(C)(=O)=O
InChIKey: KMQWNCGXZXHNCE-CJNGLKHVSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-MCA as substrate preincubated with protein followed by substrate addition measured every 2 mins for 60 mins by microplate reader analysis
Measurement: IC50 = 1459 nM (pChEMBL 5.840000152587891)
Descriptors: MW 464.49, ALogP 1.67, HBA 5, HBD 2, PSA 133.36, QED 0.58
Compound (SMILES): C[C@@H](C(=O)N[C@H](C#N)CC(N)=O)N(Cc1ccc(-c2ccc(F)c(F)c2)cc1)S(C)(=O)=O
InChIKey: SELYMEWJAMCROK-GUYCJALGSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-MCA as substrate preincubated with protein followed by substrate addition measured every 2 mins for 60 mins by microplate reader analysis
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 464.49, ALogP 1.67, HBA 5, HBD 2, PSA 133.36, QED 0.58
Compound (SMILES): C[C@H](C(=O)N[C@H](C#N)CC(N)=O)N(Cc1ccc(-c2ccc(F)c(F)c2)cc1)S(C)(=O)=O
InChIKey: SELYMEWJAMCROK-DYVFJYSZSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-MCA as substrate preincubated with protein followed by substrate addition measured every 2 mins for 60 mins by microplate reader analysis
Measurement: IC50 = 6296 nM (pChEMBL 5.199999809265137)
Descriptors: MW 464.49, ALogP 1.67, HBA 5, HBD 2, PSA 133.36, QED 0.58
Compound (SMILES): C[C@@H](C(=O)N[C@H](C#N)CC(N)=O)N(Cc1ccc(-c2cc(F)cc(F)c2)cc1)S(C)(=O)=O
InChIKey: XFWKFFJCUZCOEK-DJJJIMSYSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-MCA as substrate preincubated with protein followed by substrate addition measured every 2 mins for 60 mins by microplate reader analysis
Measurement: IC50 = 1359 nM (pChEMBL 5.869999885559082)
Descriptors: MW 464.49, ALogP 1.67, HBA 5, HBD 2, PSA 133.36, QED 0.58
Compound (SMILES): C[C@H](C(=O)N[C@H](C#N)CC(N)=O)N(Cc1ccc(-c2cc(F)cc(F)c2)cc1)S(C)(=O)=O
InChIKey: XFWKFFJCUZCOEK-YJYMSZOUSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-MCA as substrate preincubated with protein followed by substrate addition measured every 2 mins for 60 mins by microplate reader analysis
Measurement: IC50 = 9249 nM (pChEMBL 5.03000020980835)
Descriptors: MW 464.49, ALogP 1.67, HBA 5, HBD 2, PSA 133.36, QED 0.58
Compound (SMILES): Cn1c(=O)c(Oc2c(Cl)cccc2Cl)cc2cnc(NCc3ccccn3)nc21
InChIKey: WZTMLVYVSXWHRD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 428.28, ALogP 4.43, HBA 7, HBD 1, PSA 81.93, QED 0.51
Compound (SMILES): COc1nc2nc(NC3CC3)ncc2cc1Oc1ccc(F)cc1F
InChIKey: HPGHAQJNYIFAQZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 = 7170 nM (pChEMBL 5.139999866485596)
Descriptors: MW 344.32, ALogP 3.68, HBA 6, HBD 1, PSA 69.16, QED 0.76
Compound (SMILES): Cn1c(=O)c(Oc2c(Cl)cccc2Cl)cc2cnc(NC3CCOCC3)nc21
InChIKey: RBGTYQNUIHMBKM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 421.28, ALogP 4.02, HBA 7, HBD 1, PSA 78.27, QED 0.69
Compound (SMILES): Cn1c(=O)c(Oc2c(Cl)cccc2Cl)cc2cnc(NC3CCCC3)nc21
InChIKey: LDTADWVWCRUXBO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 = 19320 nM (pChEMBL 4.710000038146973)
Descriptors: MW 405.29, ALogP 4.78, HBA 6, HBD 1, PSA 69.04, QED 0.68
Compound (SMILES): Cn1c(=O)c(Oc2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(N4CCC(O)CC4)cc3)nc21
InChIKey: HHBDQFLZIWRDQU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 512.4, ALogP 5.13, HBA 8, HBD 2, PSA 92.51, QED 0.38
Compound (SMILES): Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NCCNS(C)(=O)=O)nc21
InChIKey: MNKDSVRFEDHLPU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 = 18940 nM (pChEMBL 4.71999979019165)
Descriptors: MW 425.42, ALogP 1.36, HBA 8, HBD 2, PSA 115.21, QED 0.55
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4cc(Oc5c(Cl)cccc5Cl)c(=O)n(C)c4n3)cc2)CC1
InChIKey: ZRHGYSDRZJXCHG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 511.41, ALogP 4.92, HBA 8, HBD 1, PSA 75.52, QED 0.41
Compound (SMILES): Cn1c(=O)c(Oc2c(Cl)cccc2Cl)cc2cnc(NCCc3ccccn3)nc21
InChIKey: FHZFRUHZBKDENV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 442.31, ALogP 4.48, HBA 7, HBD 1, PSA 81.93, QED 0.47
Compound (SMILES): Cn1c(=O)c(Oc2c(Cl)cccc2Cl)cc2cnc(NC3CC3)nc21
InChIKey: IKCPKTRGNJUBMT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 = 14920 nM (pChEMBL 4.829999923706055)
Descriptors: MW 377.23, ALogP 4, HBA 6, HBD 1, PSA 69.04, QED 0.74
Compound (SMILES): Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NCCN3CCOCC3)nc21
InChIKey: JMDLSDBBIDAGJC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 417.42, ALogP 2.14, HBA 8, HBD 1, PSA 81.51, QED 0.66
Compound (SMILES): Cn1c(=O)c(Oc2c(Cl)cccc2Cl)cc2cnc(N3CCC(O)CC3)nc21
InChIKey: BCTVGBJXUIOTRA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 421.28, ALogP 3.39, HBA 7, HBD 1, PSA 80.48, QED 0.7
Compound (SMILES): Cn1c(=O)c(Oc2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(N4CCCCC4)cc3)nc21
InChIKey: NVKGSBKKDOUQBL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 496.4, ALogP 6.16, HBA 7, HBD 1, PSA 72.28, QED 0.36
Compound (SMILES): Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(N3CCC(O)C3)nc21
InChIKey: CBPKAUGHLTVNHP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 374.35, ALogP 1.97, HBA 7, HBD 1, PSA 80.48, QED 0.76
Compound (SMILES): Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NCc3ccccn3)nc21
InChIKey: GDPNFRQTIUPZRF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 395.37, ALogP 3.41, HBA 7, HBD 1, PSA 81.93, QED 0.56
Compound (SMILES): Cn1c(=O)c(Oc2c(Cl)cccc2Cl)cc2cnc(NCCN3CCOCC3)nc21
InChIKey: XPLKLAPSYBBNLV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 = 27070 nM (pChEMBL 4.570000171661377)
Descriptors: MW 450.33, ALogP 3.17, HBA 8, HBD 1, PSA 81.51, QED 0.62
Compound (SMILES): Cn1c(=O)c(Oc2c(Cl)cccc2Cl)cc2cnc(N3CCC(O)C3)nc21
InChIKey: LMGJIECDPADVSW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 407.26, ALogP 3, HBA 7, HBD 1, PSA 80.48, QED 0.72
Compound (SMILES): Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(N3CCCC(CO)C3)nc21
InChIKey: GHPBSRHBIVNNEC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 402.4, ALogP 2.61, HBA 7, HBD 1, PSA 80.48, QED 0.72
Compound (SMILES): Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NCCc3ccccn3)nc21
InChIKey: SQTGBOUGRATZKU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 = 6750 nM (pChEMBL 5.170000076293945)
Descriptors: MW 409.4, ALogP 3.45, HBA 7, HBD 1, PSA 81.93, QED 0.53
Compound (SMILES): Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(Nc3ccc(N4CCCCC4)cc3)nc21
InChIKey: XSDBYWHPLWMHAX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 463.49, ALogP 5.13, HBA 7, HBD 1, PSA 72.28, QED 0.44
Compound (SMILES): Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(N3CCCC(O)C3)nc21
InChIKey: DCUTZQNQYYZEMU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 388.37, ALogP 2.36, HBA 7, HBD 1, PSA 80.48, QED 0.74
Compound (SMILES): Cn1c(=O)c(Oc2c(Cl)cccc2Cl)cc2cnc(N3CCCC(O)C3)nc21
InChIKey: LIHDHWOPKVFJJI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 421.28, ALogP 3.39, HBA 7, HBD 1, PSA 80.48, QED 0.7
Compound (SMILES): Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(Nc3ccc(N4CCCC4)cc3)nc21
InChIKey: MAPMGRSQBFNPGP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 449.46, ALogP 4.74, HBA 7, HBD 1, PSA 72.28, QED 0.47
Compound (SMILES): Cn1c(=O)c(Oc2c(Cl)cccc2Cl)cc2cnc(N3CCCC(CO)C3)nc21
InChIKey: ZYHZCINGHGLKPH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 435.31, ALogP 3.64, HBA 7, HBD 1, PSA 80.48, QED 0.67
Compound (SMILES): O=S=C(CCl)c1ccc(Cl)cc1
InChIKey: PWZFOSHRUFOAFR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of glycogen synthase kinase-3 beta (unknown origin) using GS-1 as substrate after 20 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 221.11, ALogP 2.31, HBA 1, HBD 0, PSA 17.07, QED 0.43
Compound (SMILES): O=C(CBr)c1ccc(C2C(=O)c3ccccc3C2=O)cc1
InChIKey: QDHZCLVXRWOHQX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of glycogen synthase kinase-3 beta (unknown origin) using GS-1 as substrate after 20 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 343.18, ALogP 3.43, HBA 3, HBD 0, PSA 51.21, QED 0.49
Compound (SMILES): COc1ccc(CNC(=O)Nc2nc(C)c(C(C)=O)s2)cc1
InChIKey: WIOFZLMIWUBUJO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta expressed in Escherichia coli using GS-1 as substrate incubated for 20 mins by gamma[32P]ATP-based scintillation counting analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 319.39, ALogP 2.98, HBA 5, HBD 2, PSA 80.32, QED 0.83
Compound (SMILES): COc1cccc2c(NCc3ccccc3)nc(-n3c(N)nc4ccccc43)nc12
InChIKey: NHAMBLRUUJAFOY-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 ATPase incubated for 15 mins by ADP Glo luminescence assay
Measurement: IC50 = 815 nM (pChEMBL 6.090000152587891)
Descriptors: MW 396.45, ALogP 4.17, HBA 7, HBD 2, PSA 90.88, QED 0.46
Compound (SMILES): COc1cccc2c(NC(C)c3ccccc3)nc(-n3c(N)nc4ccccc43)nc12
InChIKey: SSKAGUSOMHPRBD-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 ATPase incubated for 15 mins by ADP Glo luminescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 410.48, ALogP 4.73, HBA 7, HBD 2, PSA 90.88, QED 0.44
Compound (SMILES): COc1cccc2c(N(C)Cc3ccccc3)nc(-n3c(N)nc4ccccc43)nc12
InChIKey: KDRNVVZIVJTBRK-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 ATPase incubated for 15 mins by ADP Glo luminescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 410.48, ALogP 4.2, HBA 7, HBD 1, PSA 82.09, QED 0.47
Compound (SMILES): COc1cccc2c(NCCc3ccccc3)nc(-n3c(N)nc4ccccc43)nc12
InChIKey: YMXLYCPBTPMFCJ-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 ATPase incubated for 15 mins by ADP Glo luminescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 410.48, ALogP 4.21, HBA 7, HBD 2, PSA 90.88, QED 0.44
Compound (SMILES): COc1cccc2c(NC(=O)c3ccccc3)nc(-n3c(N)nc4ccccc43)nc12
InChIKey: RSLUEOSBXSCMPA-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 ATPase incubated for 15 mins by ADP Glo luminescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 410.44, ALogP 3.81, HBA 7, HBD 2, PSA 107.95, QED 0.47
Compound (SMILES): COc1cccc2c(OCc3ccccc3)nc(-n3c(N)nc4ccccc43)nc12
InChIKey: OXRAJGIVKPAAPN-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 ATPase incubated for 15 mins by ADP Glo luminescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 397.44, ALogP 4.14, HBA 7, HBD 1, PSA 88.08, QED 0.48
Compound (SMILES): COc1cccc2c(CCc3ccccc3)nc(-n3c(N)nc4ccccc43)nc12
InChIKey: VMBUHOAFMYIKNM-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 ATPase incubated for 15 mins by ADP Glo luminescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 395.47, ALogP 4.34, HBA 6, HBD 1, PSA 78.85, QED 0.48
Compound (SMILES): COc1cccc2c(Cc3ccccc3)nc(-n3c(N)nc4ccccc43)nc12
InChIKey: ZKALRKQZEMLEEJ-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 ATPase incubated for 15 mins by ADP Glo luminescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 381.44, ALogP 4.15, HBA 6, HBD 1, PSA 78.85, QED 0.51
Compound (SMILES): COc1cccc2c(NCc3ccccc3)nc(-n3c(N)nc4c3CCCC4)nc12
InChIKey: FFEKHEAZJDFZCH-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 ATPase incubated for 15 mins by ADP Glo luminescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 400.49, ALogP 3.9, HBA 7, HBD 2, PSA 90.88, QED 0.53
Compound (SMILES): COc1cccc2c(NCc3ccccc3)nc(-n3c(N)nc(C)c3C)nc12
InChIKey: FFOGTVWPWKCKNR-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 ATPase incubated for 15 mins by ADP Glo luminescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 374.45, ALogP 3.64, HBA 7, HBD 2, PSA 90.88, QED 0.55
Compound (SMILES): COc1cccc2c(NCc3ccccc3)nc(Nc3nc4ccccc4[nH]3)nc12
InChIKey: YJQCTSIWMSNKOL-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 ATPase incubated for 15 mins by ADP Glo luminescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 396.45, ALogP 4.87, HBA 6, HBD 3, PSA 87.75, QED 0.38
Compound (SMILES): COc1cccc2c(NCc3ccccc3)nc(Cn3c(C)nc4ccccc43)nc12
InChIKey: IFQWSVQRJWKZJV-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 ATPase incubated for 15 mins by ADP Glo luminescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 409.49, ALogP 4.96, HBA 6, HBD 1, PSA 64.86, QED 0.43
Compound (SMILES): COCCOc1cccc2c(NCc3ccccc3)nc(-n3c(C)nc4ccccc43)nc12
InChIKey: CSPUENBRLJDGKR-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 ATPase incubated for 15 mins by ADP Glo luminescence assay
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 439.52, ALogP 4.91, HBA 7, HBD 1, PSA 74.09, QED 0.35
Compound (SMILES): Nc1nc2ccccc2n1-c1nc(NCc2ccccc2)c2ccsc2n1
InChIKey: IIVAKURQLZNSHV-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 ATPase incubated for 15 mins by ADP Glo luminescence assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 372.46, ALogP 4.22, HBA 7, HBD 2, PSA 81.65, QED 0.49
Compound (SMILES): Nc1nc2ccccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCC2
InChIKey: HFUJVVKYRPFTGU-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 ATPase incubated for 15 mins by ADP Glo luminescence assay
Measurement: IC50 = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 370.46, ALogP 3.89, HBA 6, HBD 2, PSA 81.65, QED 0.57
Compound (SMILES): Cc1nc2ccccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCC2
InChIKey: ZLKKCRYOEPAFEX-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 ATPase incubated for 15 mins by ADP Glo luminescence assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 369.47, ALogP 4.61, HBA 5, HBD 1, PSA 55.63, QED 0.57
Compound (SMILES): COc1nc2ccccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCC2
InChIKey: ROSZQUGMKRPSMI-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 ATPase incubated for 15 mins by ADP Glo luminescence assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 385.47, ALogP 4.32, HBA 6, HBD 1, PSA 64.86, QED 0.55
Compound (SMILES): Nc1nc2ccccc2n1-c1nc2c(c(NCc3ccccc3)n1)CNCC2
InChIKey: UZRZDNHHSZWBNC-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 ATPase incubated for 15 mins by ADP Glo luminescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 371.45, ALogP 2.66, HBA 7, HBD 3, PSA 93.68, QED 0.51
Compound (SMILES): Cc1nc2ccccc2n1-c1nc2c(c(NCc3ccccc3)n1)CNCC2
InChIKey: UMCBXBVXGADQEI-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 ATPase incubated for 15 mins by ADP Glo luminescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 370.46, ALogP 3.38, HBA 6, HBD 2, PSA 67.66, QED 0.58
Compound (SMILES): FC(F)(F)c1cc2ccccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCC2
InChIKey: OWIPPBIUAKHZMK-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 ATPase incubated for 15 mins by ADP Glo luminescence assay
Measurement: IC50 = 651 nM (pChEMBL 6.190000057220459)
Descriptors: MW 422.45, ALogP 5.93, HBA 4, HBD 1, PSA 42.74, QED 0.44
Compound (SMILES): COc1ccc(-c2nc3c(NCC4CCNC4)c(Cl)cnc3[nH]2)cc1
InChIKey: HYIAOLHEBOQEFP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of N-terminal GST-fused recombinant JAK2 (831 to 1132 residues) (unknown origin) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 357.85, ALogP 3.31, HBA 5, HBD 3, PSA 74.86, QED 0.65
Compound (SMILES): COc1ccc(-c2nc3c(NCC4CCN(C)CC4)c(Br)cnc3[nH]2)cc1
InChIKey: HESDEZZFAPSHPN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of N-terminal GST-fused recombinant JAK2 (831 to 1132 residues) (unknown origin) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 = 4740 nM (pChEMBL 5.320000171661377)
Descriptors: MW 430.35, ALogP 4.15, HBA 5, HBD 2, PSA 66.07, QED 0.64
Compound (SMILES): COc1ccc(-c2nc3c(NCC4CCNCC4)ccnc3[nH]2)cc1
InChIKey: KJBOCWRPTFVRRE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of N-terminal GST-fused recombinant JAK2 (831 to 1132 residues) (unknown origin) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.43, ALogP 3.05, HBA 5, HBD 3, PSA 74.86, QED 0.67
Compound (SMILES): COc1ccc(-c2nc3c(NCC4CCN(C)CC4)c(C#N)cnc3[nH]2)cc1
InChIKey: IXXOFUFGYVUPSF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-fused human recombinant JAK1 (866 to 1154 residues) expressed in insect cells using FITC-C6-KKHTDDGYMPMSPGVA-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 = 4510 nM (pChEMBL 5.349999904632568)
Descriptors: MW 376.46, ALogP 3.26, HBA 6, HBD 2, PSA 89.86, QED 0.71
Compound (SMILES): COc1ccc(-c2nc3c(NCC4CCN(C)CC4)c(C(N)=O)cnc3[nH]2)cc1
InChIKey: OUSJHAGZMDHNGK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-fused human recombinant JAK1 (866 to 1154 residues) expressed in insect cells using FITC-C6-KKHTDDGYMPMSPGVA-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 = 977 nM (pChEMBL 6.010000228881836)
Descriptors: MW 394.48, ALogP 2.49, HBA 6, HBD 3, PSA 109.16, QED 0.59
Compound (SMILES): COc1ccc(-c2nc3c(NCC4CCNCC4)c(Cl)cnc3[nH]2)cc1OC
InChIKey: RAEHGBLXUBDQLP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-fused human recombinant JAK1 (866 to 1154 residues) expressed in insect cells using FITC-C6-KKHTDDGYMPMSPGVA-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 401.9, ALogP 3.71, HBA 6, HBD 3, PSA 84.09, QED 0.58
Compound (SMILES): COc1ccc(-c2nc3c(NCC4CCNCC4)c(Cl)cnc3[nH]2)c(F)c1
InChIKey: GWTXIMSKWFPTGI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-fused human recombinant JAK1 (866 to 1154 residues) expressed in insect cells using FITC-C6-KKHTDDGYMPMSPGVA-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 389.86, ALogP 3.84, HBA 5, HBD 3, PSA 74.86, QED 0.62
Compound (SMILES): COc1ccc(-c2nc3c(NCC4CCNCC4)c(Cl)cnc3[nH]2)c(C)c1
InChIKey: CKAVJHQWDXVBDG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-fused human recombinant JAK1 (866 to 1154 residues) expressed in insect cells using FITC-C6-KKHTDDGYMPMSPGVA-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 385.9, ALogP 4.01, HBA 5, HBD 3, PSA 74.86, QED 0.62
Compound (SMILES): COc1ccc(F)c(-c2nc3c(NCC4CCNCC4)c(Cl)cnc3[nH]2)c1
InChIKey: VAHCPZHCLNBIBJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-fused human recombinant JAK1 (866 to 1154 residues) expressed in insect cells using FITC-C6-KKHTDDGYMPMSPGVA-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 389.86, ALogP 3.84, HBA 5, HBD 3, PSA 74.86, QED 0.62
Compound (SMILES): COc1cc(F)c(-c2nc3c(NCC4CCNCC4)c(Cl)cnc3[nH]2)cc1F
InChIKey: VIOYOVMECMDXFG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-fused human recombinant JAK1 (866 to 1154 residues) expressed in insect cells using FITC-C6-KKHTDDGYMPMSPGVA-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 407.85, ALogP 3.98, HBA 5, HBD 3, PSA 74.86, QED 0.6
Compound (SMILES): COc1cc(F)c(-c2nc3c(NCC4CCNCC4)c(Cl)cnc3[nH]2)cc1OC
InChIKey: IRGAIDAWHGYOKD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-fused human recombinant JAK1 (866 to 1154 residues) expressed in insect cells using FITC-C6-KKHTDDGYMPMSPGVA-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 419.89, ALogP 3.85, HBA 6, HBD 3, PSA 84.09, QED 0.56
Compound (SMILES): CC(C(=O)N[C@H](C#N)CC(N)=O)N(Cc1ccc(-c2cccc(Cl)c2)cc1)S(C)(=O)=O
InChIKey: MRRLKMSYZWBUJJ-PKDNWHCCSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-MCA as substrate preincubated with protein followed by substrate addition measured every 2 mins for 60 mins by microplate reader analysis
Measurement: IC50 = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 462.96, ALogP 2.04, HBA 5, HBD 2, PSA 133.36, QED 0.59
Compound (SMILES): C[C@@H](C(=O)N[C@H](C#N)CC(N)=O)N(Cc1ccc(-c2cccc(C(F)(F)F)c2)cc1)S(C)(=O)=O
InChIKey: CPERJQOISXJZNN-LIRRHRJNSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-MCA as substrate preincubated with protein followed by substrate addition measured every 2 mins for 60 mins by microplate reader analysis
Measurement: IC50 = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 496.51, ALogP 2.41, HBA 5, HBD 2, PSA 133.36, QED 0.55
Compound (SMILES): C[C@H](C(=O)N[C@H](C#N)CC(N)=O)N(Cc1ccc(-c2cccc(C(F)(F)F)c2)cc1)S(C)(=O)=O
InChIKey: CPERJQOISXJZNN-KUHUBIRLSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-MCA as substrate preincubated with protein followed by substrate addition measured every 2 mins for 60 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.51, ALogP 2.41, HBA 5, HBD 2, PSA 133.36, QED 0.55
Compound (SMILES): COc1cccc(-c2ccc(CN([C@@H](C)C(=O)N[C@H](C#N)CC(N)=O)S(C)(=O)=O)cc2)c1
InChIKey: HIUFJMNCGKPYSA-KXBFYZLASA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-MCA as substrate preincubated with protein followed by substrate addition measured every 2 mins for 60 mins by microplate reader analysis
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 458.54, ALogP 1.4, HBA 6, HBD 2, PSA 142.59, QED 0.55
Compound (SMILES): COc1cccc(-c2ccc(CN([C@H](C)C(=O)N[C@H](C#N)CC(N)=O)S(C)(=O)=O)cc2)c1
InChIKey: HIUFJMNCGKPYSA-BEFAXECRSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-MCA as substrate preincubated with protein followed by substrate addition measured every 2 mins for 60 mins by microplate reader analysis
Measurement: IC50 = 5854 nM (pChEMBL 5.230000019073486)
Descriptors: MW 458.54, ALogP 1.4, HBA 6, HBD 2, PSA 142.59, QED 0.55
Compound (SMILES): CCOc1cccc(-c2ccc(CN([C@@H](C)C(=O)N[C@H](C#N)CC(N)=O)S(C)(=O)=O)cc2)c1
InChIKey: URVUVAKRVOAEHK-JXFKEZNVSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-MCA as substrate preincubated with protein followed by substrate addition measured every 2 mins for 60 mins by microplate reader analysis
Measurement: IC50 = 586 nM (pChEMBL 6.230000019073486)
Descriptors: MW 472.57, ALogP 1.79, HBA 6, HBD 2, PSA 142.59, QED 0.51
Compound (SMILES): CCOc1cccc(-c2ccc(CN([C@H](C)C(=O)N[C@H](C#N)CC(N)=O)S(C)(=O)=O)cc2)c1
InChIKey: URVUVAKRVOAEHK-UZLBHIALSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-MCA as substrate preincubated with protein followed by substrate addition measured every 2 mins for 60 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.57, ALogP 1.79, HBA 6, HBD 2, PSA 142.59, QED 0.51
Compound (SMILES): CC(C)Oc1cccc(-c2ccc(CN([C@@H](C)C(=O)N[C@H](C#N)CC(N)=O)S(C)(=O)=O)cc2)c1
InChIKey: RQQKHYZHMSPRBQ-UWJYYQICSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-MCA as substrate preincubated with protein followed by substrate addition measured every 2 mins for 60 mins by microplate reader analysis
Measurement: IC50 = 882 nM (pChEMBL 6.050000190734863)
Descriptors: MW 486.59, ALogP 2.17, HBA 6, HBD 2, PSA 142.59, QED 0.5
Compound (SMILES): CC(C)Oc1cccc(-c2ccc(CN([C@H](C)C(=O)N[C@H](C#N)CC(N)=O)S(C)(=O)=O)cc2)c1
InChIKey: RQQKHYZHMSPRBQ-UTKZUKDTSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-MCA as substrate preincubated with protein followed by substrate addition measured every 2 mins for 60 mins by microplate reader analysis
Measurement: IC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 486.59, ALogP 2.17, HBA 6, HBD 2, PSA 142.59, QED 0.5
Compound (SMILES): CC[C@@H](C(=O)N[C@H](C#N)CC(N)=O)N(Cc1ccc(-c2cccc(F)c2)cc1)S(C)(=O)=O
InChIKey: OEIRYHQOUISRMZ-PMACEKPBSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-MCA as substrate preincubated with protein followed by substrate addition measured every 2 mins for 60 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.53, ALogP 1.92, HBA 5, HBD 2, PSA 133.36, QED 0.56
Compound (SMILES): CC[C@@H](C(=O)N[C@H](C#N)CC(N)=O)N(Cc1ccc(-c2cccc(F)c2F)cc1)S(C)(=O)=O
InChIKey: LZAHCDWPFQHMEI-LPHOPBHVSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-MCA as substrate preincubated with protein followed by substrate addition measured every 2 mins for 60 mins by microplate reader analysis
Measurement: IC50 = 5854 nM (pChEMBL 5.230000019073486)
Descriptors: MW 478.52, ALogP 2.06, HBA 5, HBD 2, PSA 133.36, QED 0.54
Compound (SMILES): CCC[C@@H](C(=O)N[C@H](C#N)CC(N)=O)N(Cc1ccc(-c2cccc(F)c2)cc1)S(C)(=O)=O
InChIKey: AFHMDMQDIOQXGW-SFTDATJTSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-MCA as substrate preincubated with protein followed by substrate addition measured every 2 mins for 60 mins by microplate reader analysis
Measurement: IC50 = 4384 nM (pChEMBL 5.360000133514404)
Descriptors: MW 474.56, ALogP 2.31, HBA 5, HBD 2, PSA 133.36, QED 0.52
Compound (SMILES): CCC[C@@H](C(=O)N[C@H](C#N)CC(N)=O)N(Cc1ccc(-c2cccc(F)c2F)cc1)S(C)(=O)=O
InChIKey: AEDMVGBJTOWMPQ-PXNSSMCTSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-MCA as substrate preincubated with protein followed by substrate addition measured every 2 mins for 60 mins by microplate reader analysis
Measurement: IC50 = 7749 nM (pChEMBL 5.110000133514404)
Descriptors: MW 492.55, ALogP 2.45, HBA 5, HBD 2, PSA 133.36, QED 0.5
Compound (SMILES): CS(=O)(=O)N(CC(=O)N[C@H](C#N)CC(N)=O)Cc1ccc(-c2cccc(F)c2)cc1
InChIKey: ZELUKYYNQMOLAC-SFHVURJKSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-MCA as substrate preincubated with protein followed by substrate addition measured every 2 mins for 60 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.48, ALogP 1.14, HBA 5, HBD 2, PSA 133.36, QED 0.61
Compound (SMILES): CS(=O)(=O)N(CC(=O)N[C@H](C#N)CC(N)=O)Cc1ccc(-c2cccc(F)c2F)cc1
InChIKey: XYRCTCSOBWTQKE-HNNXBMFYSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-MCA as substrate preincubated with protein followed by substrate addition measured every 2 mins for 60 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.47, ALogP 1.28, HBA 5, HBD 2, PSA 133.36, QED 0.59
Compound (SMILES): CCS(=O)(=O)N(Cc1ccc(-c2cccc(F)c2)cc1)[C@@H](C)C(=O)N[C@H](C#N)CC(N)=O
InChIKey: NEZZGTGSUYSRGG-YWZLYKJASA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-MCA as substrate preincubated with protein followed by substrate addition measured every 2 mins for 60 mins by microplate reader analysis
Measurement: IC50 = 3889 nM (pChEMBL 5.409999847412109)
Descriptors: MW 460.53, ALogP 1.92, HBA 5, HBD 2, PSA 133.36, QED 0.56
Compound (SMILES): Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(N3CCC(CO)CC3)nc21
InChIKey: SPHNPASRNFUBOV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 402.4, ALogP 2.61, HBA 7, HBD 1, PSA 80.48, QED 0.72
Compound (SMILES): CN(C)CCNc1ncc2cc(Oc3ccc(F)cc3F)c(=O)n(C)c2n1
InChIKey: RWBSDSJXLHIYCI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 375.38, ALogP 2.37, HBA 7, HBD 1, PSA 72.28, QED 0.71
Compound (SMILES): Cn1c(=O)c(Oc2c(Cl)cccc2Cl)cc2cnc(N3CCCCC3CO)nc21
InChIKey: DBFDEQLIMUVSOV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 435.31, ALogP 3.78, HBA 7, HBD 1, PSA 80.48, QED 0.67
Compound (SMILES): Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(N3CCC(O)CC3)nc21
InChIKey: CUOLILYHAIOACL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 388.37, ALogP 2.36, HBA 7, HBD 1, PSA 80.48, QED 0.74
Compound (SMILES): Cn1c(=O)c(Oc2c(Cl)cccc2Cl)cc2cnc(N3CCC(CO)CC3)nc21
InChIKey: PWDHSXYQEDZMLP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 435.31, ALogP 3.64, HBA 7, HBD 1, PSA 80.48, QED 0.67
Compound (SMILES): Cn1c(=O)c(Oc2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(N4CCCC4)cc3)nc21
InChIKey: TZVLWSNWONAKOX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 482.37, ALogP 5.77, HBA 7, HBD 1, PSA 72.28, QED 0.39
Compound (SMILES): O=C(O)C1(Oc2ncnc3ccccc23)CCC1
InChIKey: PNHGYYJNKZCULF-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293 cells assessed as [14C]uric acid uptake after 12 mins by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 244.25, ALogP 2.02, HBA 4, HBD 1, PSA 72.31, QED 0.89
Compound (SMILES): O=C(O)C1(Sc2ncnc3ccccc23)CCC1
InChIKey: VCCMVYAZLPVESS-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293 cells assessed as [14C]uric acid uptake after 12 mins by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.32, ALogP 2.73, HBA 4, HBD 1, PSA 63.08, QED 0.86
Compound (SMILES): O=C(O)C1(Sc2ccnc3cccnc23)CCC1
InChIKey: YEDXZUVLQLOKOJ-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293 cells assessed as [14C]uric acid uptake after 12 mins by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.32, ALogP 2.73, HBA 4, HBD 1, PSA 63.08, QED 0.92
Compound (SMILES): O=C(O)C1(Sc2ccnc3ccncc23)CCC1
InChIKey: BNIFIUXPVRBJPR-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293 cells assessed as [14C]uric acid uptake after 12 mins by scintillation counter
Measurement: IC50 = 1932 nM (pChEMBL 5.710000038146973)
Descriptors: MW 260.32, ALogP 2.73, HBA 4, HBD 1, PSA 63.08, QED 0.92
Compound (SMILES): O=C(O)C1(Sc2ccnc3ccccc23)CCC1
InChIKey: LTNYMWFDMCGLQP-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293 cells assessed as [14C]uric acid uptake after 12 mins by scintillation counter
Measurement: IC50 = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 259.33, ALogP 3.33, HBA 3, HBD 1, PSA 50.19, QED 0.92
Compound (SMILES): O=C(O)C1(Sc2nccc3ncccc23)CCC1
InChIKey: CMNOVYSSPZXQRR-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293 cells assessed as [14C]uric acid uptake after 12 mins by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.32, ALogP 2.73, HBA 4, HBD 1, PSA 63.08, QED 0.92
Compound (SMILES): O=C1COc2cccc(SC3(C(=O)O)CCC3)c2N1
InChIKey: MXFSJWGMHOMNRE-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293 cells assessed as [14C]uric acid uptake after 12 mins by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.32, ALogP 2.12, HBA 4, HBD 2, PSA 75.63, QED 0.89
Compound (SMILES): N#Cc1ccc2nccc(SC3(C(=O)O)CCC3)c2c1
InChIKey: SWOIHRFEOQQIIB-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293 cells assessed as [14C]uric acid uptake after 12 mins by scintillation counter
Measurement: IC50 = 398.8 nM (pChEMBL 6.400000095367432)
Descriptors: MW 284.34, ALogP 3.21, HBA 4, HBD 1, PSA 73.98, QED 0.94
Compound (SMILES): Nc1ccc2nccc(SC3(C(=O)O)CCC3)c2c1
InChIKey: ZNJIEBBHGNGOJB-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293 cells assessed as [14C]uric acid uptake after 12 mins by scintillation counter
Measurement: IC50 = 1787 nM (pChEMBL 5.75)
Descriptors: MW 274.35, ALogP 2.92, HBA 4, HBD 2, PSA 76.21, QED 0.84
Compound (SMILES): O=C(O)C1(Sc2ccnc3ccc(O)cc23)CCC1
InChIKey: ZCJWFGGPCSLVQJ-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293 cells assessed as [14C]uric acid uptake after 12 mins by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 275.33, ALogP 3.04, HBA 4, HBD 2, PSA 70.42, QED 0.9
Compound (SMILES): COc1ccc2nccc(SC3(C(=O)O)CCC3)c2c1
InChIKey: GGRHUZYQEPPMKD-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293 cells assessed as [14C]uric acid uptake after 12 mins by scintillation counter
Measurement: IC50 = 342.8 nM (pChEMBL 6.460000038146973)
Descriptors: MW 289.36, ALogP 3.34, HBA 4, HBD 1, PSA 59.42, QED 0.94
Compound (SMILES): N#CCCc1ccc2nccc(SC3(C(=O)O)CCC3)c2c1
InChIKey: JKUYCINLQCCRRW-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293 cells assessed as [14C]uric acid uptake after 12 mins by scintillation counter
Measurement: IC50 = 2757 nM (pChEMBL 5.559999942779541)
Descriptors: MW 312.39, ALogP 3.79, HBA 4, HBD 1, PSA 73.98, QED 0.91
Compound (SMILES): O=C(O)C1(Sc2ccnc3ccc(CO)cc23)CCC1
InChIKey: KKXGXMXQGKQUBH-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293 cells assessed as [14C]uric acid uptake after 12 mins by scintillation counter
Measurement: IC50 = 1257 nM (pChEMBL 5.900000095367432)
Descriptors: MW 289.36, ALogP 2.83, HBA 4, HBD 2, PSA 70.42, QED 0.91
Compound (SMILES): N#CCOc1ccc2nccc(SC3(C(=O)O)CCC3)c2c1
InChIKey: IPCHXGYIYQCWKM-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293 cells assessed as [14C]uric acid uptake after 12 mins by scintillation counter
Measurement: IC50 = 680.2 nM (pChEMBL 6.170000076293945)
Descriptors: MW 314.37, ALogP 3.24, HBA 5, HBD 1, PSA 83.21, QED 0.91
Compound (SMILES): COCCOc1ccc2nccc(SC3(C(=O)O)CCC3)c2c1
InChIKey: LQOXZZULYFZKOT-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293 cells assessed as [14C]uric acid uptake after 12 mins by scintillation counter
Measurement: IC50 = 206.9 nM (pChEMBL 6.679999828338623)
Descriptors: MW 333.41, ALogP 3.36, HBA 5, HBD 1, PSA 68.65, QED 0.78
Compound (SMILES): COCc1ccc2nccc(SC3(C(=O)O)CCC3)c2c1
InChIKey: UIWLHZJJYBOJOU-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293 cells assessed as [14C]uric acid uptake after 12 mins by scintillation counter
Measurement: IC50 = 197.8 nM (pChEMBL 6.699999809265137)
Descriptors: MW 303.38, ALogP 3.48, HBA 4, HBD 1, PSA 59.42, QED 0.92
Compound (SMILES): O=C(O)C1(Sc2ccnc3ccc(OCCO)cc23)CCC1
InChIKey: ZBKMUIHWVKPENP-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293 cells assessed as [14C]uric acid uptake after 12 mins by scintillation counter
Measurement: IC50 = 1886 nM (pChEMBL 5.71999979019165)
Descriptors: MW 319.38, ALogP 2.71, HBA 5, HBD 2, PSA 79.65, QED 0.85