lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N1CCC2(CCCC2)CC1)N1C[C@@H]2CN(c3ccccn3)C[C@@H]2C1
InChIKey: WGSYAZICWYDFSE-HDICACEKSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGlu1 receptor expressed in HEK293A TREx cells assessed as calcium flux after 45 mins
Measurement: IC50 = 769 nM (pChEMBL 6.110000133514404)
Descriptors: MW 354.5, ALogP 3.23, HBA 3, HBD 0, PSA 39.68, QED 0.78
Compound (SMILES): O=C(N1CCC2(CCCCC2)CC1)N1C[C@@H]2CN(c3ccccn3)C[C@@H]2C1
InChIKey: GLGIOPURNZDMQH-KDURUIRLSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGlu1 receptor expressed in HEK293A TREx cells assessed as calcium flux after 45 mins
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 368.53, ALogP 3.62, HBA 3, HBD 0, PSA 39.68, QED 0.76
Compound (SMILES): O=C(N1CC2CCC(C2)C1)N1C[C@@H]2CN(c3ccccn3)C[C@@H]2C1
InChIKey: SUJOVYPQNKHIBN-UCUFBTAOSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGlu1 receptor expressed in HEK293A TREx cells assessed as calcium flux after 45 mins
Measurement: IC50 = 5160 nM (pChEMBL 5.289999961853027)
Descriptors: MW 326.44, ALogP 2.3, HBA 3, HBD 0, PSA 39.68, QED 0.79
Compound (SMILES): O=C(N1CC2CCCC(C2)C1)N1C[C@@H]2CN(c3ccccn3)C[C@@H]2C1
InChIKey: GSFNZBZGEPOYGN-OWCVQMPJSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGlu1 receptor expressed in HEK293A TREx cells assessed as calcium flux after 45 mins
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 340.47, ALogP 2.69, HBA 3, HBD 0, PSA 39.68, QED 0.79
Compound (SMILES): O=C(N1C[C@@H]2CN(c3ccccn3)C[C@@H]2C1)C12CC3CC(CC(C3)C1)C2
InChIKey: RIYSYRWQPZAUDK-CAZKFNJPSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes in presence of NADPH
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.49, ALogP 3.19, HBA 3, HBD 0, PSA 36.44, QED 0.82
Compound (SMILES): CC(C)(C)C(=O)N1C[C@@H]2CN(c3ccccn3)C[C@@H]2C1
InChIKey: KQIPXKXXBWSYRS-BETUJISGSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGlu1 receptor expressed in HEK293A TREx cells assessed as calcium flux after 45 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 273.38, ALogP 2.02, HBA 3, HBD 0, PSA 36.44, QED 0.79
Compound (SMILES): O=C(C1CCCCC1)N1C[C@@H]2CN(c3ccccn3)C[C@@H]2C1
InChIKey: ZNDJMZHZUWPYCE-IYBDPMFKSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGlu1 receptor expressed in HEK293A TREx cells assessed as calcium flux after 45 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.42, ALogP 2.56, HBA 3, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): O=C(C1CCCCCC1)N1C[C@@H]2CN(c3ccccn3)C[C@@H]2C1
InChIKey: SUAYOQXZKAZWPX-CALCHBBNSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGlu1 receptor expressed in HEK293A TREx cells assessed as calcium flux after 45 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.45, ALogP 2.95, HBA 3, HBD 0, PSA 36.44, QED 0.79
Compound (SMILES): O=C(C1CCCCCCC1)N1C[C@@H]2CN(c3ccccn3)C[C@@H]2C1
InChIKey: LNBJFMHIRYSVAP-HDICACEKSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGlu1 receptor expressed in HEK293A TREx cells assessed as calcium flux after 45 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.47, ALogP 3.34, HBA 3, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): C[C@H]1CC[C@H](C(=O)N2C[C@H]3CN(c4ccccn4)C[C@H]3C2)CC1
InChIKey: NOHPSKKJAKGCOG-KGASUQACSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGlu1 receptor expressed in HEK293A TREx cells assessed as calcium flux after 45 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.45, ALogP 2.8, HBA 3, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): CC1(C(=O)N2C[C@@H]3CN(c4ccccn4)C[C@@H]3C2)CCCCC1
InChIKey: TXPKVAPIGMNWBO-IYBDPMFKSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGlu1 receptor expressed in HEK293A TREx cells assessed as calcium flux after 45 mins
Measurement: IC50 = 5140 nM (pChEMBL 5.289999961853027)
Descriptors: MW 313.45, ALogP 2.95, HBA 3, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](C(=O)N2C[C@H]3CN(c4ccccn4)C[C@H]3C2)CC1
InChIKey: MRRDVINKWLHQMS-ZKQFHSMGSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGlu1 receptor expressed in HEK293A TREx cells assessed as calcium flux after 45 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.53, ALogP 3.83, HBA 3, HBD 0, PSA 36.44, QED 0.81
Compound (SMILES): CC(C)(C)CC(=O)N1C[C@@H]2CN(c3ccccn3)C[C@@H]2C1
InChIKey: WOJIXIGVBVWYMV-OKILXGFUSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGlu1 receptor expressed in HEK293A TREx cells assessed as calcium flux after 45 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 287.41, ALogP 2.41, HBA 3, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): O=C(CC1CCCCC1)N1C[C@@H]2CN(c3ccccn3)C[C@@H]2C1
InChIKey: YHBYNMGGBYICQG-CALCHBBNSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGlu1 receptor expressed in HEK293A TREx cells assessed as calcium flux after 45 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.45, ALogP 2.95, HBA 3, HBD 0, PSA 36.44, QED 0.86
Compound (SMILES): O=C(CC12CC3CC(CC(C3)C1)C2)N1C[C@@H]2CN(c3ccccn3)C[C@@H]2C1
InChIKey: FGLNLMWPPRTVSQ-VVQVYFJTSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGlu1 receptor expressed in HEK293A TREx cells assessed as calcium flux after 45 mins
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 365.52, ALogP 3.58, HBA 3, HBD 0, PSA 36.44, QED 0.82
Compound (SMILES): O=C(N1C[C@@H]2CN(c3ccccn3)C[C@@H]2C1)C12C3C4C5C3C1C5C42
InChIKey: IJOQJBXKSJXBOB-AYUCBYPJSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGlu1 receptor expressed in HEK293A TREx cells assessed as calcium flux after 45 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.41, ALogP 1.34, HBA 3, HBD 0, PSA 36.44, QED 0.83
Compound (SMILES): O=C(N1C[C@@H]2CN(c3nccs3)C[C@@H]2C1)C12CC3CC(CC(C3)C1)C2
InChIKey: KRAPHDQQEQCIFN-PHUDPNSLSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGlu1 receptor expressed in HEK293A TREx cells assessed as calcium flux after 45 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.52, ALogP 3.25, HBA 4, HBD 0, PSA 36.44, QED 0.82
Compound (SMILES): O=C(N1C[C@@H]2CN(c3ncccn3)C[C@@H]2C1)C12CC3CC(CC(C3)C1)C2
InChIKey: VVJJUPZCIIMXIW-MFCSDITOSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGlu1 receptor expressed in HEK293A TREx cells assessed as calcium flux after 45 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.48, ALogP 2.59, HBA 4, HBD 0, PSA 49.33, QED 0.82
Compound (SMILES): O=C(N1C[C@@H]2CN(c3ccncn3)C[C@@H]2C1)C12CC3CC(CC(C3)C1)C2
InChIKey: MYTOPZVZKSDUHV-MFCSDITOSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGlu1 receptor expressed in HEK293A TREx cells assessed as calcium flux after 45 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.48, ALogP 2.59, HBA 4, HBD 0, PSA 49.33, QED 0.82
Compound (SMILES): O=C(N1C[C@@H]2CN(c3cnccn3)C[C@@H]2C1)C12CC3CC(CC(C3)C1)C2
InChIKey: QOUWYJJHAXVSLC-MFCSDITOSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGlu1 receptor expressed in HEK293A TREx cells assessed as calcium flux after 45 mins
Measurement: IC50 = 669 nM (pChEMBL 6.170000076293945)
Descriptors: MW 352.48, ALogP 2.59, HBA 4, HBD 0, PSA 49.33, QED 0.82
Compound (SMILES): O=C(N1C[C@@H]2CN(c3cccc(F)n3)C[C@@H]2C1)C12CC3CC(CC(C3)C1)C2
InChIKey: ONDATJWTDJKWQG-GLPCNKFJSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGlu1 receptor expressed in HEK293A TREx cells assessed as calcium flux after 45 mins
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 369.48, ALogP 3.33, HBA 3, HBD 0, PSA 36.44, QED 0.75
Compound (SMILES): O=C(N1C[C@@H]2CN(c3ccc(F)cn3)C[C@@H]2C1)C12CC3CC(CC(C3)C1)C2
InChIKey: CTIALYPMFHVRTI-GLPCNKFJSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGlu1 receptor expressed in HEK293A TREx cells assessed as calcium flux after 45 mins
Measurement: IC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 369.48, ALogP 3.33, HBA 3, HBD 0, PSA 36.44, QED 0.8
Compound (SMILES): O=C(N1C[C@@H]2CN(c3ncccc3F)C[C@@H]2C1)C12CC3CC(CC(C3)C1)C2
InChIKey: GVOJLIRYQUJFTH-GLPCNKFJSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGlu1 receptor expressed in HEK293A TREx cells assessed as calcium flux after 45 mins
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 369.48, ALogP 3.33, HBA 3, HBD 0, PSA 36.44, QED 0.8
Compound (SMILES): N#Cc1ccccc1N1C[C@H]2CN(C(=O)C34CC5CC(CC(C5)C3)C4)C[C@H]2C1
InChIKey: QZWWRTJEEHDDIY-AOZBFSTRSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGlu1 receptor expressed in HEK293A TREx cells assessed as calcium flux after 45 mins
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 375.52, ALogP 3.67, HBA 3, HBD 0, PSA 47.34, QED 0.79
Compound (SMILES): N#Cc1cccnc1N1C[C@H]2CN(C(=O)C34CC5CC(CC(C5)C3)C4)C[C@H]2C1
InChIKey: UZCTURIYHIJMQE-INJWLFRUSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGlu1 receptor expressed in HEK293A TREx cells assessed as calcium flux after 45 mins
Measurement: IC50 = 5590 nM (pChEMBL 5.25)
Descriptors: MW 376.5, ALogP 3.06, HBA 4, HBD 0, PSA 60.23, QED 0.8
Compound (SMILES): N#Cc1ccncc1N1C[C@H]2CN(C(=O)C34CC5CC(CC(C5)C3)C4)C[C@H]2C1
InChIKey: WPNVDRZHYVBTOF-INJWLFRUSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGlu1 receptor expressed in HEK293A TREx cells assessed as calcium flux after 45 mins
Measurement: IC50 = 833 nM (pChEMBL 6.079999923706055)
Descriptors: MW 376.5, ALogP 3.06, HBA 4, HBD 0, PSA 60.23, QED 0.8
Compound (SMILES): CN1C(=O)/C(=C/c2ccc(F)cc2)S/C1=N\c1cccc(C(=O)O)c1
InChIKey: UCSWGGNPHWOILR-NGDANQHJSA-N
Target: O-acetylserine sulfhydrylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WP55
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His-6-tagged recombinant CysK1 expressed in Escherichia coli BL21 (DE3) after 20 mins by spectrophotometric analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 356.38, ALogP 3.76, HBA 4, HBD 1, PSA 69.97, QED 0.85
Compound (SMILES): CN1C(=O)/C(=C/c2ccc(N(C)C)cc2)S/C1=N\c1cccc(C(=O)O)c1
InChIKey: KHLVLBMQIJPTHD-ICSPAVNMSA-N
Target: O-acetylserine sulfhydrylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WP55
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His-6-tagged recombinant CysK1 expressed in Escherichia coli BL21 (DE3) after 20 mins by spectrophotometric analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 381.46, ALogP 3.68, HBA 5, HBD 1, PSA 73.21, QED 0.82
Compound (SMILES): COc1cc(/C=C2\S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)cc(OC)c1OC
InChIKey: UGFOHJQHNUTABP-DZHOKGPDSA-N
Target: O-acetylserine sulfhydrylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WP55
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His-6-tagged recombinant CysK1 expressed in Escherichia coli BL21 (DE3) after 20 mins by spectrophotometric analysis
Measurement: IC50 = 69.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 428.47, ALogP 3.64, HBA 7, HBD 1, PSA 97.66, QED 0.7
Compound (SMILES): COc1cc(/C=C2\S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)ccc1O
InChIKey: WGCCUPABHFATCC-HFCQHAABSA-N
Target: O-acetylserine sulfhydrylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WP55
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His-6-tagged recombinant CysK1 expressed in Escherichia coli BL21 (DE3) after 20 mins by spectrophotometric analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 384.41, ALogP 3.33, HBA 6, HBD 2, PSA 99.43, QED 0.78
Compound (SMILES): COc1ccc(/C=C2\S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)cc1OC
InChIKey: DXLCDPFPXOUIDO-VGGFPCPZSA-N
Target: O-acetylserine sulfhydrylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WP55
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His-6-tagged recombinant CysK1 expressed in Escherichia coli BL21 (DE3) after 20 mins by spectrophotometric analysis
Measurement: IC50 = 54.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 398.44, ALogP 3.64, HBA 6, HBD 1, PSA 88.43, QED 0.77
Compound (SMILES): CCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)S/C1=N\c1cccc(C(=O)O)c1
InChIKey: LJOOPVVZSJRTBO-ZSMCLDEPSA-N
Target: O-acetylserine sulfhydrylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WP55
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His-6-tagged recombinant CysK1 expressed in Escherichia coli BL21 (DE3) after 20 mins by spectrophotometric analysis
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 412.47, ALogP 4.03, HBA 6, HBD 1, PSA 88.43, QED 0.72
Compound (SMILES): COc1ccccc1/C=C1\S/C(=N\c2cccc(C(=O)O)c2)N(C)C1=O
InChIKey: JUQZSVKJWFINEH-CMLHKUKGSA-N
Target: O-acetylserine sulfhydrylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WP55
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His-6-tagged recombinant CysK1 expressed in Escherichia coli BL21 (DE3) after 20 mins by spectrophotometric analysis
Measurement: IC50 = 160.3 nM (pChEMBL 6.789999961853027)
Descriptors: MW 368.41, ALogP 3.63, HBA 5, HBD 1, PSA 79.2, QED 0.83
Compound (SMILES): COc1ccc(/C=C2\S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)cc1
InChIKey: CFXLDPFMEPHVGK-SMFDUERQSA-N
Target: O-acetylserine sulfhydrylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WP55
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His-6-tagged recombinant CysK1 expressed in Escherichia coli BL21 (DE3) after 20 mins by spectrophotometric analysis
Measurement: IC50 = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 368.41, ALogP 3.63, HBA 5, HBD 1, PSA 79.2, QED 0.83
Compound (SMILES): CN1C(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)S/C1=N\c1cccc(C(=O)O)c1
InChIKey: SGAPMZGCDITLEU-WBYAUDGUSA-N
Target: O-acetylserine sulfhydrylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WP55
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His-6-tagged recombinant CysK1 expressed in Escherichia coli BL21 (DE3) after 20 mins by spectrophotometric analysis
Measurement: IC50 = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 444.51, ALogP 5.2, HBA 5, HBD 1, PSA 79.2, QED 0.53
Compound (SMILES): CCCN1C(=O)/C(=C/c2ccc(O)cc2)S/C1=N\c1cccc(C(=O)O)c1
InChIKey: FWOZHBMXSKBHCU-ICSPAVNMSA-N
Target: O-acetylserine sulfhydrylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WP55
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His-6-tagged recombinant CysK1 expressed in Escherichia coli BL21 (DE3) after 20 mins by spectrophotometric analysis
Measurement: IC50 = 95.1 nM (pChEMBL 7.019999980926514)
Descriptors: MW 382.44, ALogP 4.1, HBA 5, HBD 2, PSA 90.2, QED 0.76
Compound (SMILES): C=CCN1C(=O)/C(=C/c2ccc(O)cc2)S/C1=N\c1cccc(C(=O)O)c1
InChIKey: IBMPRVWUMIDHFQ-ICSPAVNMSA-N
Target: O-acetylserine sulfhydrylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WP55
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His-6-tagged recombinant CysK1 expressed in Escherichia coli BL21 (DE3) after 20 mins by spectrophotometric analysis
Measurement: IC50 = 110.4 nM (pChEMBL 6.960000038146973)
Descriptors: MW 380.43, ALogP 3.88, HBA 5, HBD 2, PSA 90.2, QED 0.61
Compound (SMILES): CC(C)N1C(=O)/C(=C/c2ccc(O)cc2)S/C1=N\c1cccc(C(=O)O)c1
InChIKey: BTMRERAPWFENQH-VGGFPCPZSA-N
Target: O-acetylserine sulfhydrylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WP55
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His-6-tagged recombinant CysK1 expressed in Escherichia coli BL21 (DE3) after 20 mins by spectrophotometric analysis
Measurement: IC50 = 140.6 nM (pChEMBL 6.849999904632568)
Descriptors: MW 382.44, ALogP 4.1, HBA 5, HBD 2, PSA 90.2, QED 0.78
Compound (SMILES): CN1C(=O)/C(=C/c2ccccc2OCC(=O)O)S/C1=N\c1cccc(C(=O)O)c1
InChIKey: ZRWLYRDALGQUID-PTWQKYQPSA-N
Target: O-acetylserine sulfhydrylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WP55
Assay: Inhibition of Mycobacterium tuberculosis CysK1
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 412.42, ALogP 3.08, HBA 6, HBD 2, PSA 116.5, QED 0.7
Compound (SMILES): CN1C(=O)/C(=C/c2ccc(O)cc2)S/C1=N\c1cccc(C(=O)O)c1
InChIKey: ZRJFMNSBZWMJDT-FGLCSBSCSA-N
Target: O-acetylserine sulfhydrylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WP55
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His-6-tagged recombinant CysK1 expressed in Escherichia coli BL21 (DE3) after 20 mins by spectrophotometric analysis
Measurement: IC50 = 62.6 nM (pChEMBL 7.199999809265137)
Descriptors: MW 354.39, ALogP 3.32, HBA 5, HBD 2, PSA 90.2, QED 0.83
Compound (SMILES): CCN1C(=O)/C(=C/c2ccc(O)cc2)S/C1=N\c1cccc(C(=O)O)c1
InChIKey: MQMPIRJXQYLFHC-SMFDUERQSA-N
Target: O-acetylserine sulfhydrylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WP55
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His-6-tagged recombinant CysK1 expressed in Escherichia coli BL21 (DE3) after 20 mins by spectrophotometric analysis
Measurement: IC50 = 101.4 nM (pChEMBL 6.989999771118164)
Descriptors: MW 368.41, ALogP 3.71, HBA 5, HBD 2, PSA 90.2, QED 0.8
Compound (SMILES): C[C@H]1CC[C@@]2(c3cccc(O)c3)CCN(C)[C@@H]1C2
InChIKey: GYMNUWBSTONAJV-APHBMKBZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human delta opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 245.37, ALogP 3.15, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): C[C@H]1CC[C@@]2(c3cccc(O)c3)CCN(CCc3ccccc3)[C@@H]1C2
InChIKey: MXSMCRSZBLTQLV-CDNPAEQRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human delta opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 335.49, ALogP 4.77, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)Nc1ncn[nH]1)C(=O)OC2
InChIKey: QMWVKTPQBGNNFN-ONNFQVAWSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 386.41, ALogP 2.41, HBA 7, HBD 3, PSA 126.43, QED 0.49
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N[C@@H]1CO1)C(=O)OC2
InChIKey: QHUFFWPCQKTQFN-SHBKCBRUSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 361.39, ALogP 2.12, HBA 6, HBD 2, PSA 97.39, QED 0.44
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N[C@H]1CO1)C(=O)OC2
InChIKey: QHUFFWPCQKTQFN-GSDOMDMQSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 361.39, ALogP 2.12, HBA 6, HBD 2, PSA 97.39, QED 0.44
Compound (SMILES): Cc1cc(C)c(Nc2cc(OCCCN3CCOCC3)nc(Nc3ccc(C#N)cc3)n2)c(C)c1
InChIKey: VGQOQVGHPBIOJM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase infected in human MT2 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: EC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 472.59, ALogP 4.86, HBA 8, HBD 2, PSA 95.33, QED 0.43
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)nc(OCCCN2CCOCC2)n1
InChIKey: IRRZMAXYIYCORM-HWKANZROSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase infected in human MT2 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 510.6, ALogP 4.49, HBA 10, HBD 2, PSA 132.01, QED 0.3
Compound (SMILES): O=C(N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cn(-c2ccccc2)nn1
InChIKey: MMOZCTFKCKPOMS-ZHZXCYKASA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit skeletal muscle glycogen phosphorylase b by Lineweaver-Burk plot method
Measurement: Ki = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 350.33, ALogP -2.2, HBA 9, HBD 5, PSA 149.96, QED 0.42
Compound (SMILES): O=C(N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1nnc(-c2ccc3ccccc3c2)o1
InChIKey: BGTOBULCPMHLFV-VPKNTQAGSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit skeletal muscle glycogen phosphorylase b by Lineweaver-Burk plot method
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 401.38, ALogP -0.58, HBA 9, HBD 5, PSA 158.17, QED 0.39
Compound (SMILES): O=C(N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1noc(-c2cccc3ccccc23)n1
InChIKey: QDBJRIWYQKDCKJ-ULPMNANESA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit skeletal muscle glycogen phosphorylase b by Lineweaver-Burk plot method
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 401.38, ALogP -0.58, HBA 9, HBD 5, PSA 158.17, QED 0.39
Compound (SMILES): Cl.N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2cn(Cc3ccccc3F)nn2)cc1
InChIKey: UQTACKICOKMCMG-RQBPZYBGSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human purified His-tagged DPP-9 assessed as cleavage of substrate using Gly-Pro-AMC chromogenic substrate after 60 mins by fluorescence spectrophotometry
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 418.48, ALogP 2.52, HBA 6, HBD 1, PSA 100.83, QED 0.66
Compound (SMILES): Cl.N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2cn(Cc3cccc(F)c3)nn2)cc1
InChIKey: FBCUPTAILZTIGS-GUTACTQSSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human purified His-tagged DPP-9 assessed as cleavage of substrate using Gly-Pro-AMC chromogenic substrate after 60 mins by fluorescence spectrophotometry
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 418.48, ALogP 2.52, HBA 6, HBD 1, PSA 100.83, QED 0.66
Compound (SMILES): Cl.N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2cn(Cc3ccc(F)cc3)nn2)cc1
InChIKey: BXMJPRZGUPZWSJ-GUTACTQSSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human purified His-tagged DPP-9 assessed as cleavage of substrate using Gly-Pro-AMC chromogenic substrate after 60 mins by fluorescence spectrophotometry
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 418.48, ALogP 2.52, HBA 6, HBD 1, PSA 100.83, QED 0.66
Compound (SMILES): Cl.N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2cn(Cc3ccccc3Cl)nn2)cc1
InChIKey: HNEJMLIGHOTICV-RQBPZYBGSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human purified His-tagged DPP-9 assessed as cleavage of substrate using Gly-Pro-AMC chromogenic substrate after 60 mins by fluorescence spectrophotometry
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 434.93, ALogP 3.03, HBA 6, HBD 1, PSA 100.83, QED 0.64
Compound (SMILES): Cl.N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2cn(Cc3cccc(Cl)c3)nn2)cc1
InChIKey: UXAUOZWQFRUEMF-GUTACTQSSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human purified His-tagged DPP-9 assessed as cleavage of substrate using Gly-Pro-AMC chromogenic substrate after 60 mins by fluorescence spectrophotometry
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 434.93, ALogP 3.03, HBA 6, HBD 1, PSA 100.83, QED 0.64
Compound (SMILES): Cl.N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2cn(Cc3ccc(Cl)cc3)nn2)cc1
InChIKey: KOURGISIEAPLLJ-GUTACTQSSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human purified His-tagged DPP-9 assessed as cleavage of substrate using Gly-Pro-AMC chromogenic substrate after 60 mins by fluorescence spectrophotometry
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 434.93, ALogP 3.03, HBA 6, HBD 1, PSA 100.83, QED 0.64
Compound (SMILES): COc1ccccc1Cn1cc(-c2ccc(C[C@H](N)C(=O)N3CCC[C@H]3C#N)cc2)nn1.Cl
InChIKey: CSVMLCWPZQTZIX-GUTACTQSSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human purified His-tagged DPP-9 assessed as cleavage of substrate using Gly-Pro-AMC chromogenic substrate after 60 mins by fluorescence spectrophotometry
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 430.51, ALogP 2.39, HBA 7, HBD 1, PSA 110.06, QED 0.62
Compound (SMILES): COc1cccc(Cn2cc(-c3ccc(C[C@H](N)C(=O)N4CCC[C@H]4C#N)cc3)nn2)c1.Cl
InChIKey: MTWZTIWGNNWDPE-DTRWSJPISA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human purified His-tagged DPP-9 assessed as cleavage of substrate using Gly-Pro-AMC chromogenic substrate after 60 mins by fluorescence spectrophotometry
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 430.51, ALogP 2.39, HBA 7, HBD 1, PSA 110.06, QED 0.62
Compound (SMILES): COc1ccc(Cn2cc(-c3ccc(C[C@H](N)C(=O)N4CCC[C@H]4C#N)cc3)nn2)cc1.Cl
InChIKey: NFTHSRHPSOVNFW-DTRWSJPISA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human purified His-tagged DPP-9 assessed as cleavage of substrate using Gly-Pro-AMC chromogenic substrate after 60 mins by fluorescence spectrophotometry
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 430.51, ALogP 2.39, HBA 7, HBD 1, PSA 110.06, QED 0.62
Compound (SMILES): Cl.N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2cn(Cc3ccc(F)c(F)c3)nn2)cc1
InChIKey: BLOJWFKXBSHCMS-ZXRBMNSTSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human purified His-tagged DPP-9 assessed as cleavage of substrate using Gly-Pro-AMC chromogenic substrate after 60 mins by fluorescence spectrophotometry
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 436.47, ALogP 2.66, HBA 6, HBD 1, PSA 100.83, QED 0.64
Compound (SMILES): Cl.N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2cn(Cc3ccc(Cl)c(Cl)c3)nn2)cc1
InChIKey: DKKAAODEBBQAJD-ZXRBMNSTSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human purified His-tagged DPP-9 assessed as cleavage of substrate using Gly-Pro-AMC chromogenic substrate after 60 mins by fluorescence spectrophotometry
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 469.38, ALogP 3.68, HBA 6, HBD 1, PSA 100.83, QED 0.59
Compound (SMILES): COc1ccc(Cn2cc(-c3ccc(C[C@H](N)C(=O)N4CCC[C@H]4C#N)cc3)nn2)cc1OC.Cl
InChIKey: KZYJBMLXQPKCSG-GUTACTQSSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human purified His-tagged DPP-9 assessed as cleavage of substrate using Gly-Pro-AMC chromogenic substrate after 60 mins by fluorescence spectrophotometry
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 460.54, ALogP 2.39, HBA 8, HBD 1, PSA 119.29, QED 0.55
Compound (SMILES): Cl.Cn1cc(-c2ccc(C[C@H](N)C(=O)N3CCC[C@H]3C#N)cc2)nn1
InChIKey: PTOZBZBTZAOHNA-YYLIZZNMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human purified His-tagged DPP-4 assessed as cleavage of substrate using Gly-Pro-AMC chromogenic substrate after 60 mins by fluorescence spectrophotometry
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 324.39, ALogP 0.87, HBA 6, HBD 1, PSA 100.83, QED 0.9
Compound (SMILES): Cl.N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2cn(Cc3ccccc3)nn2)cc1
InChIKey: MZHUBDXIHYUGFW-GUTACTQSSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human purified His-tagged DPP-9 assessed as cleavage of substrate using Gly-Pro-AMC chromogenic substrate after 60 mins by fluorescence spectrophotometry
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 400.49, ALogP 2.38, HBA 6, HBD 1, PSA 100.83, QED 0.68
Compound (SMILES): Cl.N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2cn(CCc3ccccc3)nn2)cc1
InChIKey: LXLVDPVMZIBNFO-VROPFNGYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human purified His-tagged DPP-9 assessed as cleavage of substrate using Gly-Pro-AMC chromogenic substrate after 60 mins by fluorescence spectrophotometry
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 414.51, ALogP 2.57, HBA 6, HBD 1, PSA 100.83, QED 0.64
Compound (SMILES): Cl.N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2cn(Cc3ccncc3)nn2)cc1
InChIKey: ZRIZFELIPUUCFT-FKLPMGAJSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human purified His-tagged DPP-9 assessed as cleavage of substrate using Gly-Pro-AMC chromogenic substrate after 60 mins by fluorescence spectrophotometry
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 401.47, ALogP 1.77, HBA 7, HBD 1, PSA 113.72, QED 0.67
Compound (SMILES): Cl.N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2cn(Cc3cccs3)nn2)cc1
InChIKey: UUJXTUSWMVHQOH-QQTWVUFVSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human purified His-tagged DPP-9 assessed as cleavage of substrate using Gly-Pro-AMC chromogenic substrate after 60 mins by fluorescence spectrophotometry
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 406.52, ALogP 2.44, HBA 7, HBD 1, PSA 100.83, QED 0.68
Compound (SMILES): C[C@H]1C[C@H]2C[C@](c3cccc(O)c3)(CCN2C)C1
InChIKey: HHPPZOGBCDGYKB-NOLJZWGESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human delta opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 721 nM (pChEMBL 6.139999866485596)
Descriptors: MW 245.37, ALogP 3.15, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): C[C@H]1C[C@H]2C[C@](c3cccc(O)c3)(CCN2CCc2ccccc2)C1
InChIKey: MCUMKKZULUPVSC-HARLFGEKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human delta opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 335.49, ALogP 4.77, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CN1CC[C@]2(c3cccc(O)c3)C[C@@H](c3ccccc3)C[C@H]1C2
InChIKey: IXWCHLNQYIVTMJ-CUWPLCDZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human delta opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 307.44, ALogP 4.3, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): Oc1cccc([C@@]23CCN(CCc4ccccc4)[C@@H](C[C@H](c4ccccc4)C2)C3)c1
InChIKey: NQPUYTPCPYJICR-MPYJOUPCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human delta opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 318 nM (pChEMBL 6.5)
Descriptors: MW 397.56, ALogP 5.91, HBA 2, HBD 1, PSA 23.47, QED 0.58
Compound (SMILES): CN1CC[C@]2(c3cccc(O)c3)C[C@H]3CCCC[C@@H]3[C@H]1C2
InChIKey: OPGIPCVAIWMRGJ-FDPIWHGQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human delta opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 285.43, ALogP 3.93, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): Oc1cccc([C@]23CCN(CCc4ccccc4)[C@H](C2)[C@H]2CCCC[C@@H]2C3)c1
InChIKey: YXPACWDGDILFNQ-DMKHAHDWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human delta opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 375.56, ALogP 5.55, HBA 2, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): O=C1C[C@H]2C[C@](c3cccc(O)c3)(CCN2CCc2ccccc2)C1
InChIKey: DDWSTFVVYKQOPV-SIKLNZKXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human delta opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 335.45, ALogP 3.7, HBA 3, HBD 1, PSA 40.54, QED 0.93
Compound (SMILES): CN1CC[C@]2(c3cccc(O)c3)C[C@H](O)C[C@@H]1C2
InChIKey: QQEDKQVWUCJYDS-BPLDGKMQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human delta opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 1961 nM (pChEMBL 5.710000038146973)
Descriptors: MW 247.34, ALogP 1.88, HBA 3, HBD 2, PSA 43.7, QED 0.8
Compound (SMILES): Oc1cccc([C@@]23CCN(CCc4ccccc4)[C@H](C[C@@H](O)C2)C3)c1
InChIKey: CLOHQVGNYJLCEO-CEMLEFRQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human delta opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 876 nM (pChEMBL 6.059999942779541)
Descriptors: MW 337.46, ALogP 3.49, HBA 3, HBD 2, PSA 43.7, QED 0.9
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@H](O)[C@H](C)C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: HQHIVKNFSKYAOK-FGDXAMPGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Agonist activity at mouse KOR assessed as inhibition of forskolin-stimulated cAMP accumulation after 30 mins by cell based TR-FRET assay
Measurement: EC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 315.41, ALogP 1.97, HBA 4, HBD 1, PSA 41.93, QED 0.86
Compound (SMILES): C[C@@H]1C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@@H](O5)[C@H]1O
InChIKey: DSQWJPSUVUVXPZ-CHBFXNIQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Agonist activity at mouse KOR assessed as inhibition of forskolin-stimulated cAMP accumulation after 30 mins by cell based TR-FRET assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 301.39, ALogP 1.67, HBA 4, HBD 2, PSA 52.93, QED 0.77
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@H](O)[C@H](OC)C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: VAIPMUQGZNZNFO-OBQUOYKWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR assessed as inhibition of forskolin-stimulated cAMP accumulation after 30 mins by cell based TR-FRET assay
Measurement: EC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 331.41, ALogP 1.35, HBA 5, HBD 1, PSA 51.16, QED 0.89
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@H](O)[C@H](O)C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: BJQNUZBUEACKKM-UVYLXKOISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOR assessed as inhibition of forskolin-stimulated cAMP accumulation after 30 mins by cell based TR-FRET assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 317.39, ALogP 0.7, HBA 5, HBD 2, PSA 62.16, QED 0.8
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@H](O)[C@H](F)C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: WGOVHFIMTZTQCA-UVYLXKOISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOR assessed as inhibition of forskolin-stimulated cAMP accumulation after 30 mins by cell based TR-FRET assay
Measurement: EC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 319.38, ALogP 1.67, HBA 4, HBD 1, PSA 41.93, QED 0.86
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@H](OC)[C@H](C)C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: OHCBAFYFTDSPLV-JWRNYFHVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Agonist activity at mouse KOR assessed as inhibition of forskolin-stimulated cAMP accumulation after 30 mins by cell based TR-FRET assay
Measurement: EC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 329.44, ALogP 2.63, HBA 4, HBD 0, PSA 30.93, QED 0.83
Compound (SMILES): COc1cc(C)c2c3c1O[C@H]1[C@@H](O)[C@H](C)C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: NJMQCEQGPCHKGG-JWRNYFHVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Agonist activity at mouse KOR assessed as inhibition of forskolin-stimulated cAMP accumulation after 30 mins by cell based TR-FRET assay
Measurement: EC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 329.44, ALogP 2.28, HBA 4, HBD 1, PSA 41.93, QED 0.86
Compound (SMILES): COc1cc(C)c2c3c1O[C@H]1[C@H](F)[C@H](C)C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: WPANEQFBKQNEAE-AOXJFMIHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Agonist activity at mouse KOR assessed as inhibition of forskolin-stimulated cAMP accumulation after 30 mins by cell based TR-FRET assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 331.43, ALogP 3.26, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): Cc1nn(Cc2cccc(F)c2)cc1-c1c[nH]c2ncc(-c3cnn(C)c3)cc12
InChIKey: FADONZKXBUVWLH-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK L1196M mutant after 30 mins by TR-FRET assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 386.43, ALogP 4.32, HBA 5, HBD 1, PSA 64.32, QED 0.5
Compound (SMILES): Cc1nn(Cc2cccc(F)c2)c(C)c1-c1c[nH]c2ncc(-c3cnn(C)c3)cc12
InChIKey: JJYRLIVLBDHFEU-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK L1196M mutant after 30 mins by TR-FRET assay
Measurement: IC50 = 274.9 nM (pChEMBL 6.559999942779541)
Descriptors: MW 400.46, ALogP 4.63, HBA 5, HBD 1, PSA 64.32, QED 0.48
Compound (SMILES): Cc1nn(Cc2cc(F)ccc2F)c(C)c1-c1c[nH]c2ncc(-c3cnn(C)c3)cc12
InChIKey: LRWNZUVVRSBHQU-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK L1196M mutant after 30 mins by TR-FRET assay
Measurement: IC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 418.45, ALogP 4.77, HBA 5, HBD 1, PSA 64.32, QED 0.46
Compound (SMILES): Cc1nn(Cc2cc(F)cc(F)c2)c(C)c1-c1c[nH]c2ncc(-c3cnn(C)c3)cc12
InChIKey: PGSYBTKGCJXUAV-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK L1196M mutant after 30 mins by TR-FRET assay
Measurement: IC50 = 310.2 nM (pChEMBL 6.510000228881836)
Descriptors: MW 418.45, ALogP 4.77, HBA 5, HBD 1, PSA 64.32, QED 0.46
Compound (SMILES): Cn1cc(-c2cnc3[nH]cc(-c4cnn(Cc5ccccc5)c4)c3c2)cn1
InChIKey: HCWGKZMWRCORGX-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK L1196M mutant after 30 mins by TR-FRET assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 354.42, ALogP 3.88, HBA 5, HBD 1, PSA 64.32, QED 0.53
Compound (SMILES): Cn1cc(-c2cnc3[nH]cc(-c4cnn(Cc5ccccc5F)c4)c3c2)cn1
InChIKey: XUQBNEPFDRSOCA-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK L1196M mutant after 30 mins by TR-FRET assay
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 372.41, ALogP 4.01, HBA 5, HBD 1, PSA 64.32, QED 0.52
Compound (SMILES): Cn1cc(-c2cnc3[nH]cc(-c4cnn(Cc5cccc(F)c5)c4)c3c2)cn1
InChIKey: WXMICXPDNXUCTC-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK in human KARPAS299 cells assessed as phosphorylated Stat3 level after 6 hrs by Western blotting analysis
Measurement: IC50 = 138.5 nM (pChEMBL 6.860000133514404)
Descriptors: MW 372.41, ALogP 4.01, HBA 5, HBD 1, PSA 64.32, QED 0.52
Compound (SMILES): Cn1cc(-c2cnc3[nH]cc(-c4cnn(Cc5ccc(F)cc5)c4)c3c2)cn1
InChIKey: MGARIFYNPCFMQT-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK in human KARPAS299 cells assessed as phosphorylated Stat3 level after 6 hrs by Western blotting analysis
Measurement: IC50 = 3011 nM (pChEMBL 5.519999980926514)
Descriptors: MW 372.41, ALogP 4.01, HBA 5, HBD 1, PSA 64.32, QED 0.52
Compound (SMILES): Cn1cc(-c2cnc3[nH]cc(-c4cnn(Cc5cccc(Cl)c5)c4)c3c2)cn1
InChIKey: AODVBYYJEPEEKR-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK in human KARPAS299 cells assessed as phosphorylated Stat3 level after 6 hrs by Western blotting analysis
Measurement: IC50 = 985.6 nM (pChEMBL 6.010000228881836)
Descriptors: MW 388.86, ALogP 4.53, HBA 5, HBD 1, PSA 64.32, QED 0.49
Compound (SMILES): Cn1cc(-c2cnc3[nH]cc(-c4cnn(Cc5cccc(C#N)c5)c4)c3c2)cn1
InChIKey: NAKSXXPCEJGLLQ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK L1196M mutant after 30 mins by TR-FRET assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 379.43, ALogP 3.75, HBA 6, HBD 1, PSA 88.11, QED 0.52
Compound (SMILES): Cn1cc(-c2cnc3[nH]cc(-c4cnn(Cc5cccc(C(F)(F)F)c5)c4)c3c2)cn1
InChIKey: WIWKHKMJZYIJLG-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK L1196M mutant after 30 mins by TR-FRET assay
Measurement: IC50 = 465.4 nM (pChEMBL 6.329999923706055)
Descriptors: MW 422.41, ALogP 4.89, HBA 5, HBD 1, PSA 64.32, QED 0.45
Compound (SMILES): Cn1cc(-c2cnc3[nH]cc(-c4cnn(Cc5cccc(C(=O)O)c5)c4)c3c2)cn1
InChIKey: LKQKEJPUPWXICV-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK L1196M mutant after 30 mins by TR-FRET assay
Measurement: IC50 = 811 nM (pChEMBL 6.090000152587891)
Descriptors: MW 398.43, ALogP 3.57, HBA 6, HBD 2, PSA 101.62, QED 0.47
Compound (SMILES): Cn1cc(-c2cnc3[nH]cc(-c4cnn(Cc5cccc([N+](=O)[O-])c5)c4)c3c2)cn1
InChIKey: ISOJIFQFHFOCFC-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human recombinant ALK after 30 mins by TR-FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 399.41, ALogP 3.78, HBA 7, HBD 1, PSA 107.46, QED 0.36
Compound (SMILES): Cn1cc(-c2cnc3[nH]cc(-c4cnn(Cc5cccc(N)c5)c4)c3c2)cn1
InChIKey: ZHUGMFFQPPOJNL-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human recombinant ALK after 30 mins by TR-FRET assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 369.43, ALogP 3.46, HBA 6, HBD 2, PSA 90.34, QED 0.47
Compound (SMILES): Cn1cc(-c2cnc3[nH]cc(-c4cnn(Cc5cccc(O)c5)c4)c3c2)cn1
InChIKey: KNRKBZCJMLVHPB-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK L1196M mutant after 30 mins by TR-FRET assay
Measurement: IC50 = 200.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 370.42, ALogP 3.58, HBA 6, HBD 2, PSA 84.55, QED 0.51
Compound (SMILES): Cn1cc(-c2cnc3[nH]cc(-c4cnn(Cc5cc(F)ccc5F)c4)c3c2)cn1
InChIKey: SDWMCZUOCJDBOJ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK in human KARPAS299 cells assessed as phosphorylated Stat3 level after 6 hrs by Western blotting analysis
Measurement: IC50 = 1592 nM (pChEMBL 5.800000190734863)
Descriptors: MW 390.4, ALogP 4.15, HBA 5, HBD 1, PSA 64.32, QED 0.5
Compound (SMILES): Cn1cc(-c2cnc3[nH]cc(-c4cnn(Cc5ccc(F)c(F)c5)c4)c3c2)cn1
InChIKey: FPQUAATUWBOAGG-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK in human KARPAS299 cells assessed as phosphorylated Stat3 level after 6 hrs by Western blotting analysis
Measurement: IC50 = 985.6 nM (pChEMBL 6.010000228881836)
Descriptors: MW 390.4, ALogP 4.15, HBA 5, HBD 1, PSA 64.32, QED 0.5
Compound (SMILES): Cn1cc(-c2cnc3[nH]cc(-c4cnn(Cc5cc(F)cc(F)c5)c4)c3c2)cn1
InChIKey: ATZJNUYRMAFPBF-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK L1196M mutant after 30 mins by TR-FRET assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 390.4, ALogP 4.15, HBA 5, HBD 1, PSA 64.32, QED 0.5
Compound (SMILES): c1ccc(CCc2nc(-c3ccc4[nH]cnc4c3)no2)cc1
InChIKey: WGYFOLROORCANR-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 290.33, ALogP 3.4, HBA 4, HBD 1, PSA 67.6, QED 0.63
Compound (SMILES): c1ccc(CCc2nnc(-c3ccc4[nH]cnc4c3)[nH]2)cc1
InChIKey: PZKHNALVCQQUDG-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 289.34, ALogP 3.13, HBA 3, HBD 2, PSA 70.25, QED 0.61
Compound (SMILES): c1ccc(CCc2ncc(-c3ccc4[nH]cnc4c3)s2)cc1
InChIKey: SQSLOSNXDVXFLW-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: IC50 = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 305.41, ALogP 4.47, HBA 3, HBD 1, PSA 41.57, QED 0.6