lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@@H]1O
InChIKey: PADQINQHPQKXNL-CABCVRRESA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 288.25, ALogP 1.48, HBA 6, HBD 4, PSA 107.22, QED 0.63
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(S)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: DDQGCGHRLRYDLV-KIUURDKYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum botulinum neurotoxin type A light chain
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 883.15, ALogP -0.89, HBA 12, HBD 13, PSA 320.05, QED 0.02
Compound (SMILES): COc1ccc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc1I
InChIKey: FMGFJOARXWKCIE-XYOKQWHBSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain-mediated SNAP-25 substrate cleavage after 40 mins by FRET assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 401.21, ALogP 4.24, HBA 3, HBD 1, PSA 61.7, QED 0.53
Compound (SMILES): N#C/C(=C\c1cccc(I)c1)c1nc2ccccc2[nH]1
InChIKey: JJWBHYNUOBAVDQ-XYOKQWHBSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain-mediated SNAP-25 substrate cleavage after 40 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.18, ALogP 4.23, HBA 2, HBD 1, PSA 52.47, QED 0.54
Compound (SMILES): COc1ccc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc1Br
InChIKey: RFHRVXNDACUGCG-XYOKQWHBSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain-mediated SNAP-25 substrate cleavage after 40 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.21, ALogP 4.4, HBA 3, HBD 1, PSA 61.7, QED 0.71
Compound (SMILES): COc1ccc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc1Cl
InChIKey: LRIPVDMTWUQBJG-XYOKQWHBSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain-mediated SNAP-25 substrate cleavage after 40 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.76, ALogP 4.29, HBA 3, HBD 1, PSA 61.7, QED 0.73
Compound (SMILES): COc1ccc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc1F
InChIKey: FLCYPASJWWAPPL-XYOKQWHBSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain-mediated SNAP-25 substrate cleavage after 40 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.3, ALogP 3.77, HBA 3, HBD 1, PSA 61.7, QED 0.75
Compound (SMILES): COc1ccc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc1OC
InChIKey: SIPOTHFKLAFEAC-UKTHLTGXSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain-mediated SNAP-25 substrate cleavage after 40 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.34, ALogP 3.64, HBA 4, HBD 1, PSA 70.93, QED 0.75
Compound (SMILES): COc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc(Cl)c1O
InChIKey: GHHOYYXAWAZILT-IZZDOVSWSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain-mediated SNAP-25 substrate cleavage after 40 mins by FRET assay
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 325.76, ALogP 3.99, HBA 4, HBD 2, PSA 81.93, QED 0.71
Compound (SMILES): COc1cc(-c2ccc(/C=C(\C#N)c3nc4ccccc4[nH]3)cc2)cc(Br)c1O
InChIKey: BMQOWDFGLUHIPN-LICLKQGHSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain-mediated SNAP-25 substrate cleavage after 40 mins by FRET assay
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 446.3, ALogP 5.77, HBA 4, HBD 2, PSA 81.93, QED 0.39
Compound (SMILES): N#C/C(=C\c1ccc(-c2ccccc2)cc1)c1nc2ccccc2[nH]1
InChIKey: YXLDVRUODWXMQC-XMHGGMMESA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain-mediated SNAP-25 substrate cleavage after 40 mins by FRET assay
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 321.38, ALogP 5.29, HBA 2, HBD 1, PSA 52.47, QED 0.52
Compound (SMILES): N#C/C(=C\c1ccc(-c2ncc[nH]2)cc1)c1nc2ccccc2[nH]1
InChIKey: VUTLSXDAKAAMHV-RVDMUPIBSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain-mediated SNAP-25 substrate cleavage after 40 mins by FRET assay
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 311.35, ALogP 4.02, HBA 3, HBD 2, PSA 81.15, QED 0.56
Compound (SMILES): COc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc(OC)c1OC
InChIKey: IRCJYYYXCYDADO-MDWZMJQESA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain-mediated SNAP-25 substrate cleavage after 40 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.36, ALogP 3.65, HBA 5, HBD 1, PSA 80.16, QED 0.72
Compound (SMILES): N#C/C(=C\c1cc(-c2ccccc2)cnc1Cl)c1nc2ccccc2[nH]1
InChIKey: COBFBCVDBBURDL-MHWRWJLKSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain-mediated SNAP-25 substrate cleavage after 40 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.82, ALogP 5.34, HBA 3, HBD 1, PSA 65.36, QED 0.4
Compound (SMILES): N#C/C(=C\c1c(Cl)ncnc1Cl)c1nc2ccccc2[nH]1
InChIKey: BPQUNVUENPAWNZ-VMPITWQZSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain-mediated SNAP-25 substrate cleavage after 40 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.15, ALogP 3.72, HBA 4, HBD 1, PSA 78.25, QED 0.58
Compound (SMILES): Cc1c(/C=C(\C#N)c2nc3ccccc3[nH]2)sc2ccccc12
InChIKey: OFGMLLCTAZHKKB-JLHYYAGUSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain-mediated SNAP-25 substrate cleavage after 40 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.4, ALogP 5.15, HBA 3, HBD 1, PSA 52.47, QED 0.52
Compound (SMILES): N#C/C(=C\c1c[nH]c2ccc(Br)cc12)c1nc2ccccc2[nH]1
InChIKey: JEVPNGBAHAVUEV-YRNVUSSQSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain-mediated SNAP-25 substrate cleavage after 40 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.22, ALogP 4.87, HBA 2, HBD 2, PSA 68.26, QED 0.5
Compound (SMILES): N#C/C(=C\c1c[nH]c2cccc([N+](=O)[O-])c12)c1nc2ccccc2[nH]1
InChIKey: LWPJHQLTVAUVQD-DHZHZOJOSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain-mediated SNAP-25 substrate cleavage after 40 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.32, ALogP 4.02, HBA 4, HBD 2, PSA 111.4, QED 0.34
Compound (SMILES): N#C/C(=C\c1c[nH]c2c1ccc1ccccc12)c1nc2ccccc2[nH]1
InChIKey: YNXHUQYPOPAXPF-RVDMUPIBSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain-mediated SNAP-25 substrate cleavage after 40 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.38, ALogP 5.26, HBA 2, HBD 2, PSA 68.26, QED 0.43
Compound (SMILES): N#C/C(=C\c1ccc(-c2cccs2)s1)c1nc2ccccc2[nH]1
InChIKey: IAQAYKRJOOBBTO-ZRDIBKRKSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain-mediated SNAP-25 substrate cleavage after 40 mins by FRET assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 333.44, ALogP 5.42, HBA 4, HBD 1, PSA 52.47, QED 0.51
Compound (SMILES): Cc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)sc1C
InChIKey: ZWJKMJNCLYQSLQ-XYOKQWHBSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain-mediated SNAP-25 substrate cleavage after 40 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 279.37, ALogP 4.31, HBA 3, HBD 1, PSA 52.47, QED 0.71
Compound (SMILES): N#C/C(=C\c1ccc(-c2ccco2)s1)c1nc2ccccc2[nH]1
InChIKey: OZBDURGJMSVBAT-ZRDIBKRKSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain-mediated SNAP-25 substrate cleavage after 40 mins by FRET assay
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 317.37, ALogP 4.95, HBA 4, HBD 1, PSA 65.61, QED 0.54
Compound (SMILES): N#C/C(=C\c1ccc(-c2cccs2)o1)c1nc2ccccc2[nH]1
InChIKey: RNPLGGNIBBDODM-ZRDIBKRKSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain-mediated SNAP-25 substrate cleavage after 40 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.37, ALogP 4.95, HBA 4, HBD 1, PSA 65.61, QED 0.54
Compound (SMILES): N#C/C(=C\c1ccc(-c2cccs2)s1)c1cc2ccccc2[nH]1
InChIKey: OEXHRCWLLCTGHX-GXDHUFHOSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain-mediated SNAP-25 substrate cleavage after 40 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.45, ALogP 6.02, HBA 3, HBD 1, PSA 39.58, QED 0.46
Compound (SMILES): N#C/C(=C\c1ccc(-c2cccs2)s1)c1nc2ccccc2s1
InChIKey: YHJBHPNSDAIUEG-ZRDIBKRKSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain-mediated SNAP-25 substrate cleavage after 40 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.49, ALogP 6.15, HBA 5, HBD 0, PSA 36.68, QED 0.42
Compound (SMILES): N#C/C(=C\c1ccc(-c2cccs2)s1)c1nc2ccccc2o1
InChIKey: NDBYWSFBFCFGLK-ZRDIBKRKSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain-mediated SNAP-25 substrate cleavage after 40 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.43, ALogP 5.68, HBA 5, HBD 0, PSA 49.82, QED 0.45
Compound (SMILES): N#C/C(=C\c1ccc(-c2cccs2)s1)c1ccc2ccccc2n1
InChIKey: JYPNUDRDQPAJCE-NTCAYCPXSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain-mediated SNAP-25 substrate cleavage after 40 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.46, ALogP 6.09, HBA 4, HBD 0, PSA 36.68, QED 0.42
Compound (SMILES): Cn1c(/C(C#N)=C/c2ccc(-c3cccs3)s2)[n+](C)c2ccccc21.[I-]
InChIKey: UIBXTGCNDSLOKS-UNGNXWFZSA-M
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain-mediated SNAP-25 substrate cleavage after 40 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.5, ALogP 4.86, HBA 4, HBD 0, PSA 32.6, QED 0.38
Compound (SMILES): COc1cc(CC(=O)O)ccc1Oc1ccc(C(=O)NC2CCC2)cc1CS(=O)(=O)c1ccc(Cl)cc1Cl
InChIKey: YNXXJAOBHPYROR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in 293 cells by scintillation counting in presence of 0.5 % BSA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 578.47, ALogP 5.68, HBA 6, HBD 2, PSA 119, QED 0.32
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2OC)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1
InChIKey: ZNSZIDSFZCBJQV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in 293 cells by scintillation counting in presence of 0.5 % BSA
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 547.03, ALogP 5.1, HBA 6, HBD 3, PSA 131.03, QED 0.27
Compound (SMILES): CCC(=O)Nc1ccc(Oc2cc(CC(=O)O)ccc2OC)c(C(=O)NCc2ccc(Cl)cc2)c1
InChIKey: SRHRRGWXXWRBJT-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in 293 cells by scintillation counting in presence of 0.5 % BSA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 496.95, ALogP 5.05, HBA 5, HBD 3, PSA 113.96, QED 0.36
Compound (SMILES): CCC(=O)Nc1ccc(Oc2cc(CC(=O)O)ccc2OC)c(C(=O)N[C@H](C)c2ccc(Cl)cc2)c1
InChIKey: FSNHKJDEBPJYLW-MRXNPFEDSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in 293 cells by scintillation counting in presence of 0.5 % BSA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 510.97, ALogP 5.61, HBA 5, HBD 3, PSA 113.96, QED 0.33
Compound (SMILES): CCC(=O)Nc1ccc(Oc2cc(CC(=O)O)ccc2OC)c(C(=O)N[C@@H](C)c2ccc(Cl)cc2)c1
InChIKey: FSNHKJDEBPJYLW-INIZCTEOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in 293 cells by scintillation counting in presence of 0.5 % BSA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 510.97, ALogP 5.61, HBA 5, HBD 3, PSA 113.96, QED 0.33
Compound (SMILES): CCC(=O)Nc1ccc(Oc2cc(CC(=O)O)ccc2OC)c(C(=O)N[C@@H](C)c2ccccc2)c1
InChIKey: HASRYYYWDJQTTH-KRWDZBQOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in 293 cells by scintillation counting in presence of 0.5 % BSA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 476.53, ALogP 4.95, HBA 5, HBD 3, PSA 113.96, QED 0.38
Compound (SMILES): CCC(=O)Nc1ccc(Oc2cc(CC(=O)O)ccc2OC)c(C(=O)NCCc2ccc(F)cc2)c1
InChIKey: BEDBLCQCPAROLS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in 293 cells by scintillation counting in presence of 0.5 % BSA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 494.52, ALogP 4.57, HBA 5, HBD 3, PSA 113.96, QED 0.36
Compound (SMILES): CCC(=O)Nc1ccc(Oc2cc(CC(=O)O)ccc2OC)c(C(=O)NC(C)(C)Cc2ccc(F)cc2)c1
InChIKey: OHJRAAKERVBNIK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in 293 cells by scintillation counting in presence of 0.5 % BSA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 522.57, ALogP 5.35, HBA 5, HBD 3, PSA 113.96, QED 0.31
Compound (SMILES): Fc1ccc(-c2csc(N/N=C/c3ccccc3)n2)cc1
InChIKey: AQFCLUWFFGVKHK-VCHYOVAHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as inhibition of hydrogen peroxide production from p-tryptamine after 15 mins by fluorimetric method
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 297.36, ALogP 4.4, HBA 4, HBD 1, PSA 37.28, QED 0.57
Compound (SMILES): Fc1ccc(-c2csc(N/N=C/c3ccc(Cl)cc3)n2)cc1
InChIKey: HQMQRYDTESVACP-DJKKODMXSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as inhibition of hydrogen peroxide production from p-tryptamine after 15 mins by fluorimetric method
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 331.8, ALogP 5.05, HBA 4, HBD 1, PSA 37.28, QED 0.54
Compound (SMILES): COc1ccc(/C=N/Nc2nc(-c3ccc(F)cc3)cs2)cc1OC
InChIKey: ILMRUBQJSQXOLF-KEBDBYFISA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as inhibition of hydrogen peroxide production from p-tryptamine after 15 mins by fluorimetric method
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 357.41, ALogP 4.41, HBA 6, HBD 1, PSA 55.74, QED 0.52
Compound (SMILES): COc1ccc(/C=N/Nc2nc(-c3ccc(F)cc3)cs2)cc1
InChIKey: ZHXNDFNLDXEJRH-VXLYETTFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as inhibition of hydrogen peroxide production from p-tryptamine after 15 mins by fluorimetric method
Measurement: IC50 = 9240 nM (pChEMBL 5.03000020980835)
Descriptors: MW 327.38, ALogP 4.4, HBA 5, HBD 1, PSA 46.51, QED 0.56
Compound (SMILES): Cc1ccccc1/C=N/Nc1nc(-c2ccc(F)cc2)cs1
InChIKey: DVBPMDURNYTGNQ-VXLYETTFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as inhibition of hydrogen peroxide production from p-tryptamine after 15 mins by fluorimetric method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 311.38, ALogP 4.7, HBA 4, HBD 1, PSA 37.28, QED 0.56
Compound (SMILES): Cc1ccc(/C=N/Nc2nc(-c3ccc(F)cc3)cs2)cc1
InChIKey: YFTCPKKNPDNBQQ-VXLYETTFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as inhibition of hydrogen peroxide production from p-tryptamine after 15 mins by fluorimetric method
Measurement: IC50 = 44740 nM (pChEMBL 4.349999904632568)
Descriptors: MW 311.38, ALogP 4.7, HBA 4, HBD 1, PSA 37.28, QED 0.56
Compound (SMILES): C[C@@H]1CCCN1Cc1ccc(-c2ccc(CN3CCCCC3)cc2)cc1
InChIKey: CYEHQNDZHVQYCV-HXUWFJFHSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in GPCR97 transfected human SK-N-MC cells
Measurement: Ki >= 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 348.53, ALogP 5.32, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): C[C@H]1CCCN1Cc1ccc(-c2ccc(CN3CCCCC3)cc2)cc1
InChIKey: CYEHQNDZHVQYCV-FQEVSTJZSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in GPCR97 transfected human SK-N-MC cells
Measurement: Ki >= 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 348.53, ALogP 5.32, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): c1ccc(CC(c2ccc(-c3ccc(CN4CCCCC4)cc3)cc2)N2CCCCC2)cc1
InChIKey: WOSHDTVAQQKWQH-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in GPCR97 transfected human SK-N-MC cells
Measurement: Ki >= 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 438.66, ALogP 7.11, HBA 2, HBD 0, PSA 6.48, QED 0.39
Compound (SMILES): CN(C)C(Cc1ccccc1)c1ccc(-c2ccc(CN3CCCCC3)cc2)cc1
InChIKey: WXCNZOSBXSIHTF-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in GPCR97 transfected human SK-N-MC cells
Measurement: Ki >= 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 398.59, ALogP 6.18, HBA 2, HBD 0, PSA 6.48, QED 0.47
Compound (SMILES): C[C@@H]1CCCN1Cc1ccc(-c2ccc(C(Cc3ccccc3)N3CCCCC3)cc2)cc1
InChIKey: YCRYTSLKCPSJNF-KZQYXEPFSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in GPCR97 transfected human SK-N-MC cells
Measurement: Ki >= 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 438.66, ALogP 7.11, HBA 2, HBD 0, PSA 6.48, QED 0.39
Compound (SMILES): CCCCC(c1ccc(-c2ccc(CN3CCCCC3)cc2)cc1)N1CCCCC1
InChIKey: PPRCXCTUKWJNLM-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in GPCR97 transfected human SK-N-MC cells
Measurement: Ki >= 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 404.64, ALogP 7.06, HBA 2, HBD 0, PSA 6.48, QED 0.46
Compound (SMILES): CCCC[C@@H](c1ccc(-c2ccc(CN3CCCCC3)cc2)cc1)N1CCC[C@H]1C
InChIKey: ZGPMBWMVYGOTRT-LXFBAYGMSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in GPCR97 transfected human SK-N-MC cells
Measurement: Ki >= 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 404.64, ALogP 7.06, HBA 2, HBD 0, PSA 6.48, QED 0.46
Compound (SMILES): CCCC[C@H](c1ccc(-c2ccc(CN3CCCCC3)cc2)cc1)N1CCC[C@H]1C
InChIKey: ZGPMBWMVYGOTRT-QDPGVEIFSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in GPCR97 transfected human SK-N-MC cells
Measurement: Ki >= 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 404.64, ALogP 7.06, HBA 2, HBD 0, PSA 6.48, QED 0.46
Compound (SMILES): CCCC[C@H](c1ccc(-c2ccc(CN3CCCCC3)cc2)cc1)N1CCC[C@@H]1C
InChIKey: ZGPMBWMVYGOTRT-NEKDWFFYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in GPCR97 transfected human SK-N-MC cells
Measurement: Ki >= 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 404.64, ALogP 7.06, HBA 2, HBD 0, PSA 6.48, QED 0.46
Compound (SMILES): CCCC[C@@H](c1ccc(-c2ccc(CN3CCCCC3)cc2)cc1)N1CCC[C@@H]1C
InChIKey: ZGPMBWMVYGOTRT-FIPFOOKPSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in GPCR97 transfected human SK-N-MC cells
Measurement: Ki >= 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 404.64, ALogP 7.06, HBA 2, HBD 0, PSA 6.48, QED 0.46
Compound (SMILES): CCCC[C@H](c1ccc(-c2ccc(CN3CCCCC3)cc2)cc1)N1CCCC[C@@H]1C
InChIKey: OEGMVAUTHDRDIB-PWUYWRBVSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in GPCR97 transfected human SK-N-MC cells
Measurement: Ki >= 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 418.67, ALogP 7.45, HBA 2, HBD 0, PSA 6.48, QED 0.44
Compound (SMILES): CCCC[C@@H](c1ccc(-c2ccc(CN3CCCCC3)cc2)cc1)N1CCCC[C@@H]1C
InChIKey: OEGMVAUTHDRDIB-OUTSHDOLSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in GPCR97 transfected human SK-N-MC cells
Measurement: Ki >= 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 418.67, ALogP 7.45, HBA 2, HBD 0, PSA 6.48, QED 0.44
Compound (SMILES): COCCC[C@H](c1ccc(-c2ccc(CN3CCCCC3)cc2)cc1)N1CCC[C@@H]1C
InChIKey: KBAMVQCVXIVXJD-NEKDWFFYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in GPCR97 transfected human SK-N-MC cells
Measurement: Ki >= 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 420.64, ALogP 6.29, HBA 3, HBD 0, PSA 15.71, QED 0.44
Compound (SMILES): COCCC[C@@H](c1ccc(-c2ccc(CN3CCCCC3)cc2)cc1)N1CCC[C@@H]1C
InChIKey: KBAMVQCVXIVXJD-FIPFOOKPSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in GPCR97 transfected human SK-N-MC cells
Measurement: Ki >= 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 420.64, ALogP 6.29, HBA 3, HBD 0, PSA 15.71, QED 0.44
Compound (SMILES): C[C@H]1CCCN1[C@H](CCCOc1ccccc1)c1ccc(-c2ccc(CN3CCCCC3)cc2)cc1
InChIKey: PLKSVUKNEAADDN-VCTRWQRLSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in GPCR97 transfected human SK-N-MC cells
Measurement: Ki >= 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 482.71, ALogP 7.72, HBA 3, HBD 0, PSA 15.71, QED 0.28
Compound (SMILES): C[C@H]1CCCN1[C@@H](CCCOc1ccccc1)c1ccc(-c2ccc(CN3CCCCC3)cc2)cc1
InChIKey: PLKSVUKNEAADDN-CMVGPNDKSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in GPCR97 transfected human SK-N-MC cells
Measurement: Ki >= 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 482.71, ALogP 7.72, HBA 3, HBD 0, PSA 15.71, QED 0.28
Compound (SMILES): COc1ccc(OCCC[C@H](c2ccc(-c3ccc(CN4CCCCC4)cc3)cc2)N2CCC[C@@H]2C)cc1
InChIKey: DXSIMOWQSIWUHR-NDOVKIIASA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in GPCR97 transfected human SK-N-MC cells
Measurement: Ki >= 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 512.74, ALogP 7.73, HBA 4, HBD 0, PSA 24.94, QED 0.25
Compound (SMILES): COc1ccc(OCCC[C@@H](c2ccc(-c3ccc(CN4CCCCC4)cc3)cc2)N2CCC[C@@H]2C)cc1
InChIKey: DXSIMOWQSIWUHR-FOPBOCKXSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in GPCR97 transfected human SK-N-MC cells
Measurement: Ki >= 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 512.74, ALogP 7.73, HBA 4, HBD 0, PSA 24.94, QED 0.25
Compound (SMILES): CCCCCc1ccc(-c2ccc(CN3CCCCC3)cc2)cc1
InChIKey: ALBOXFYBXJYSKU-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in GPCR97 transfected human SK-N-MC cells
Measurement: Ki >= 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 321.51, ALogP 6.07, HBA 1, HBD 0, PSA 3.24, QED 0.56
Compound (SMILES): CCCCC(c1ccc(-c2ccc(C)cc2)cc1)N1CCCCC1
InChIKey: DJBSYJYFVKILBB-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in GPCR97 transfected human SK-N-MC cells
Measurement: Ki >= 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 321.51, ALogP 6.38, HBA 1, HBD 0, PSA 3.24, QED 0.6
Compound (SMILES): CCn1c2ccccc2c2cc(CN3CCC4(C=Cc5ccccc54)CC3)ccc21
InChIKey: DJJUGAGBNLLTTH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Antagonist activity at human MCHR2 receptor expressed in CHO cells assessed as inhibition of MCH-stimulated Ca2+ flux preincubated for 10 mins prior to MCH-stimulation by FLIPR assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 392.55, ALogP 6.38, HBA 2, HBD 0, PSA 8.17, QED 0.39
Compound (SMILES): CCn1c2ccccc2c2cc(CCN3CCC4(C=Cc5ccccc54)CC3)ccc21
InChIKey: SBLQTPNTLJBYDJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Antagonist activity at human MCHR2 receptor expressed in CHO cells assessed as inhibition of MCH-stimulated Ca2+ flux preincubated for 10 mins prior to MCH-stimulation by FLIPR assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 406.57, ALogP 6.42, HBA 2, HBD 0, PSA 8.17, QED 0.38
Compound (SMILES): CCn1c2ccccc2c2cc(CCCN3CCC4(C=Cc5ccccc54)CC3)ccc21
InChIKey: NSXNLISSDBXWQB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Antagonist activity at human MCHR2 receptor expressed in CHO cells assessed as inhibition of MCH-stimulated Ca2+ flux preincubated for 10 mins prior to MCH-stimulation by FLIPR assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 420.6, ALogP 6.81, HBA 2, HBD 0, PSA 8.17, QED 0.34
Compound (SMILES): CCn1c2ccccc2c2cc(C(=O)N3CCC4(C=Cc5ccccc54)CC3)ccc21
InChIKey: AGJQRZUMUMJGRG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Antagonist activity at human MCHR2 receptor expressed in CHO cells assessed as inhibition of MCH-stimulated Ca2+ flux preincubated for 10 mins prior to MCH-stimulation by FLIPR assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 406.53, ALogP 6.02, HBA 2, HBD 0, PSA 25.24, QED 0.4
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)N3CCC4(C=Cc5ccccc54)CC3)ccc21
InChIKey: LMDHVXCUABOUPW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Antagonist activity at human MCHR2 receptor expressed in CHO cells assessed as inhibition of MCH-stimulated Ca2+ flux preincubated for 10 mins prior to MCH-stimulation by FLIPR assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 421.54, ALogP 6.41, HBA 2, HBD 1, PSA 37.27, QED 0.4
Compound (SMILES): C1=CC2(CCN(Cc3ccc4[nH]c5ccccc5c4c3)CC2)c2ccccc21
InChIKey: SXGSUZXOHJURFH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Antagonist activity at human MCHR2 receptor expressed in CHO cells assessed as inhibition of MCH-stimulated Ca2+ flux preincubated for 10 mins prior to MCH-stimulation by FLIPR assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 364.49, ALogP 5.88, HBA 1, HBD 1, PSA 19.03, QED 0.47
Compound (SMILES): CC(=O)n1c2ccccc2c2cc(CN3CCC4(C=Cc5ccccc54)CC3)ccc21
InChIKey: IGTBOBONVJXWNU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Antagonist activity at human MCHR2 receptor expressed in CHO cells assessed as inhibition of MCH-stimulated Ca2+ flux preincubated for 10 mins prior to MCH-stimulation by FLIPR assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 406.53, ALogP 6.02, HBA 3, HBD 0, PSA 25.24, QED 0.41
Compound (SMILES): CN(C)C(=O)n1c2ccccc2c2cc(CN3CCC4(C=Cc5ccccc54)CC3)ccc21
InChIKey: HWKGQRBHDHPWGR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Antagonist activity at human MCHR2 receptor expressed in CHO cells assessed as inhibition of MCH-stimulated Ca2+ flux preincubated for 10 mins prior to MCH-stimulation by FLIPR assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 435.57, ALogP 5.88, HBA 3, HBD 0, PSA 28.48, QED 0.39
Compound (SMILES): COC(=O)n1c2ccccc2c2cc(CN3CCC4(C=Cc5ccccc54)CC3)ccc21
InChIKey: QXFJLUJBRLOYTD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Antagonist activity at human MCHR2 receptor expressed in CHO cells assessed as inhibition of MCH-stimulated Ca2+ flux preincubated for 10 mins prior to MCH-stimulation by FLIPR assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 422.53, ALogP 5.97, HBA 4, HBD 0, PSA 34.47, QED 0.4
Compound (SMILES): CS(=O)(=O)n1c2ccccc2c2cc(CN3CCC4(C=Cc5ccccc54)CC3)ccc21
InChIKey: QFVOAKYOLSAVBQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Antagonist activity at human MCHR2 receptor expressed in CHO cells assessed as inhibition of MCH-stimulated Ca2+ flux preincubated for 10 mins prior to MCH-stimulation by FLIPR assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 442.58, ALogP 5.16, HBA 4, HBD 0, PSA 42.31, QED 0.44
Compound (SMILES): NC(=O)n1c2ccccc2c2cc(CN3CCC4(C=Cc5ccccc54)CC3)ccc21
InChIKey: ZCEIJEMGJDGCGW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Antagonist activity at human MCHR2 receptor expressed in CHO cells assessed as inhibition of MCH-stimulated Ca2+ flux preincubated for 10 mins prior to MCH-stimulation by FLIPR assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 407.52, ALogP 5.28, HBA 3, HBD 1, PSA 51.26, QED 0.49
Compound (SMILES): CCC(=O)n1c2ccccc2c2cc(CN3CCC4(C=Cc5ccccc54)CC3)ccc21
InChIKey: FYDHQFNPFFMBCH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Antagonist activity at human MCHR2 receptor expressed in CHO cells assessed as inhibition of MCH-stimulated Ca2+ flux preincubated for 10 mins prior to MCH-stimulation by FLIPR assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 420.56, ALogP 6.41, HBA 3, HBD 0, PSA 25.24, QED 0.38
Compound (SMILES): CCn1c2ccccc2c2cc(CN3CCC4(CC3)c3ccccc3CC4O)ccc21
InChIKey: SESRVNICJGOYGC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Antagonist activity at human MCHR2 receptor expressed in CHO cells assessed as inhibition of MCH-stimulated Ca2+ flux preincubated for 10 mins prior to MCH-stimulation by FLIPR assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 410.56, ALogP 5.27, HBA 3, HBD 1, PSA 28.4, QED 0.5
Compound (SMILES): CCn1c2ccccc2c2cc(CN3CCC4(CC3)CC(O)c3ccccc34)ccc21
InChIKey: RGONDGBXSBUYKY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Antagonist activity at human MCHR2 receptor expressed in CHO cells assessed as inhibition of MCH-stimulated Ca2+ flux preincubated for 10 mins prior to MCH-stimulation by FLIPR assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 410.56, ALogP 5.79, HBA 3, HBD 1, PSA 28.4, QED 0.46
Compound (SMILES): O[C@@H]1Cc2ccccc2C12CCN(Cc1ccc3[nH]c4ccccc4c3c1)CC2
InChIKey: YFFSPSDGYBLKMB-RUZDIDTESA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Antagonist activity at human MCHR2 receptor expressed in CHO cells assessed as inhibition of MCH-stimulated Ca2+ flux preincubated for 10 mins prior to MCH-stimulation by FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 382.51, ALogP 4.77, HBA 2, HBD 2, PSA 39.26, QED 0.52
Compound (SMILES): O[C@H]1Cc2ccccc2C12CCN(Cc1ccc3[nH]c4ccccc4c3c1)CC2
InChIKey: YFFSPSDGYBLKMB-VWLOTQADSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Antagonist activity at human MCHR2 receptor expressed in CHO cells assessed as inhibition of MCH-stimulated Ca2+ flux preincubated for 10 mins prior to MCH-stimulation by FLIPR assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 382.51, ALogP 4.77, HBA 2, HBD 2, PSA 39.26, QED 0.52
Compound (SMILES): CCn1c2ccccc2c2cc(CN3CCC4(CC3)c3ccccc3[C@H](O)[C@H]4O)ccc21
InChIKey: ARCLLIFCIKHDHP-RRPNLBNLSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Antagonist activity at human MCHR2 receptor expressed in CHO cells assessed as inhibition of MCH-stimulated Ca2+ flux preincubated for 10 mins prior to MCH-stimulation by FLIPR assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 426.56, ALogP 4.76, HBA 4, HBD 2, PSA 48.63, QED 0.5
Compound (SMILES): CCn1c2ccccc2c2cc(CN3CCC4(CC3)c3ccccc3[C@H](NC(C)=O)[C@H]4O)ccc21
InChIKey: WLKCGASCIGZQCK-URLMMPGGSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Antagonist activity at human MCHR2 receptor expressed in CHO cells assessed as inhibition of MCH-stimulated Ca2+ flux preincubated for 10 mins prior to MCH-stimulation by FLIPR assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 467.61, ALogP 4.9, HBA 4, HBD 2, PSA 57.5, QED 0.45
Compound (SMILES): CCn1c2ccccc2c2cc(CN3CCC4(CC3)c3ccccc3CC4NC(C)=O)ccc21
InChIKey: XIAPDIGMKMGOTB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Antagonist activity at human MCHR2 receptor expressed in CHO cells assessed as inhibition of MCH-stimulated Ca2+ flux preincubated for 10 mins prior to MCH-stimulation by FLIPR assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 451.61, ALogP 5.41, HBA 3, HBD 1, PSA 37.27, QED 0.45
Compound (SMILES): CCn1c2ccccc2c2cc(CN3CCC4(CC3)CC(NC(C)=O)c3ccccc34)ccc21
InChIKey: CXNTZUFNPDUZFN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Antagonist activity at human MCHR2 receptor expressed in CHO cells assessed as inhibition of MCH-stimulated Ca2+ flux preincubated for 10 mins prior to MCH-stimulation by FLIPR assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 451.61, ALogP 5.93, HBA 3, HBD 1, PSA 37.27, QED 0.42
Compound (SMILES): CC(=O)N[C@H]1CC2(CCN(Cc3ccc4[nH]c5ccccc5c4c3)CC2)c2ccccc21
InChIKey: FYCCIHGGLTVNRX-MHZLTWQESA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Antagonist activity at human MCHR2 receptor expressed in CHO cells assessed as inhibition of MCH-stimulated Ca2+ flux preincubated for 10 mins prior to MCH-stimulation by FLIPR assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 423.56, ALogP 5.44, HBA 2, HBD 2, PSA 48.13, QED 0.46
Compound (SMILES): CC(=O)N[C@@H]1CC2(CCN(Cc3ccc4[nH]c5ccccc5c4c3)CC2)c2ccccc21
InChIKey: FYCCIHGGLTVNRX-HHHXNRCGSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Antagonist activity at human MCHR2 receptor expressed in CHO cells assessed as inhibition of MCH-stimulated Ca2+ flux preincubated for 10 mins prior to MCH-stimulation by FLIPR assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 423.56, ALogP 5.44, HBA 2, HBD 2, PSA 48.13, QED 0.46
Compound (SMILES): CCn1c2ccccc2c2cc(CN3CCC4(CC3)c3ccccc3[C@H](O)[C@@H]4O)ccc21
InChIKey: ARCLLIFCIKHDHP-SVBPBHIXSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Antagonist activity at human MCHR2 receptor expressed in CHO cells assessed as inhibition of MCH-stimulated Ca2+ flux preincubated for 10 mins prior to MCH-stimulation by FLIPR assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 426.56, ALogP 4.76, HBA 4, HBD 2, PSA 48.63, QED 0.5
Compound (SMILES): CC(=O)N[C@H]1c2ccccc2C2(CCN(Cc3ccc4[nH]c5ccccc5c4c3)CC2)[C@@H]1O
InChIKey: GTUCOPXBGYZNQP-RRPNLBNLSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Antagonist activity at human MCHR2 receptor expressed in CHO cells assessed as inhibition of MCH-stimulated Ca2+ flux preincubated for 10 mins prior to MCH-stimulation by FLIPR assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 439.56, ALogP 4.41, HBA 3, HBD 3, PSA 68.36, QED 0.44
Compound (SMILES): CC(=O)N[C@@H]1CC2(CCN(Cc3ccc4[nH]c5ccc(F)cc5c4c3)CC2)c2ccccc21
InChIKey: BIJXIXLVCDMUDB-HHHXNRCGSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Antagonist activity at human MCHR2 receptor expressed in CHO cells assessed as inhibition of MCH-stimulated Ca2+ flux preincubated for 10 mins prior to MCH-stimulation by FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 441.55, ALogP 5.57, HBA 2, HBD 2, PSA 48.13, QED 0.44
Compound (SMILES): CC(=O)N[C@@H]1CC2(CCN(Cc3ccc4[nH]c5ccc(Cl)cc5c4c3)CC2)c2ccccc21
InChIKey: ABFFVPNTRSSMPE-HHHXNRCGSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Antagonist activity at human MCHR2 receptor expressed in CHO cells assessed as inhibition of MCH-stimulated Ca2+ flux preincubated for 10 mins prior to MCH-stimulation by FLIPR assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 458.01, ALogP 6.09, HBA 2, HBD 2, PSA 48.13, QED 0.39
Compound (SMILES): CC(=O)N[C@@H]1CC2(CCN(Cc3ccc4[nH]c5ccc(Br)cc5c4c3)CC2)c2ccccc21
InChIKey: GHZWDQYQFZFFJF-HHHXNRCGSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Antagonist activity at human MCHR2 receptor expressed in CHO cells assessed as inhibition of MCH-stimulated Ca2+ flux preincubated for 10 mins prior to MCH-stimulation by FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 502.46, ALogP 6.2, HBA 2, HBD 2, PSA 48.13, QED 0.35
Compound (SMILES): CC(=O)N[C@@H]1CC2(CCN(Cc3ccc4[nH]c5ccc(C(F)(F)F)cc5c4c3)CC2)c2ccccc21
InChIKey: MONSMMSOXZSPJM-HHHXNRCGSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Antagonist activity at human MCHR2 receptor expressed in CHO cells assessed as inhibition of MCH-stimulated Ca2+ flux preincubated for 10 mins prior to MCH-stimulation by FLIPR assay
Measurement: IC50 = 678 nM (pChEMBL 6.170000076293945)
Descriptors: MW 491.56, ALogP 6.45, HBA 2, HBD 2, PSA 48.13, QED 0.35
Compound (SMILES): CC(=O)N[C@@H]1CC2(CCN(Cc3ccc4c(c3)c3ccccc3n4C(N)=O)CC2)c2ccccc21
InChIKey: WFKZKRWZCHJQIT-RUZDIDTESA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Antagonist activity at human MCHR2 receptor expressed in CHO cells assessed as inhibition of MCH-stimulated Ca2+ flux preincubated for 10 mins prior to MCH-stimulation by FLIPR assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 466.59, ALogP 4.84, HBA 4, HBD 2, PSA 80.36, QED 0.45
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccccc1)c1ccncc12
InChIKey: GHMUXMTYJAQMHJ-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2alpha/CK2beta using RRRDDDSDDD peptide as substrate by radiometric assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 300.32, ALogP 4.15, HBA 3, HBD 1, PSA 63.08, QED 0.56
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1cccnc1)c1ccncc12
InChIKey: MLHDFKOOYRVEDH-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2alpha/CK2beta using RRRDDDSDDD peptide as substrate by radiometric assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 301.31, ALogP 3.54, HBA 4, HBD 1, PSA 75.97, QED 0.57
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccncc1)c1ccncc12
InChIKey: LEWGTGPZJKZDGR-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2alpha/CK2beta using RRRDDDSDDD peptide as substrate by radiometric assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 301.31, ALogP 3.54, HBA 4, HBD 1, PSA 75.97, QED 0.57
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1cccc(Cl)c1)c1ccncc12
InChIKey: MPVHUOFFHBLBCZ-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2alpha/CK2beta using RRRDDDSDDD peptide as substrate by radiometric assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 334.76, ALogP 4.8, HBA 3, HBD 1, PSA 63.08, QED 0.53
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1cccc(F)c1)c1ccncc12
InChIKey: SFLCCIUFSBSYLX-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2alpha/CK2beta using RRRDDDSDDD peptide as substrate by radiometric assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 318.31, ALogP 4.29, HBA 3, HBD 1, PSA 63.08, QED 0.56
Compound (SMILES): Nc1cccc(-c2nc3cc(C(=O)O)ccc3c3cnccc23)c1
InChIKey: CHUQVSURYWXKPA-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2alpha/CK2beta using RRRDDDSDDD peptide as substrate by radiometric assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 315.33, ALogP 3.73, HBA 4, HBD 2, PSA 89.1, QED 0.43
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1cccc(O)c1)c1ccncc12
InChIKey: RBQHWKKGMVDAKR-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2alpha/CK2beta using RRRDDDSDDD peptide as substrate by radiometric assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 316.32, ALogP 3.85, HBA 4, HBD 2, PSA 83.31, QED 0.55
Compound (SMILES): COc1cccc(-c2nc3cc(C(=O)O)ccc3c3cnccc23)c1
InChIKey: CINIRJLZWOCOCA-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2alpha/CK2beta using RRRDDDSDDD peptide as substrate by radiometric assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 330.34, ALogP 4.16, HBA 4, HBD 1, PSA 72.31, QED 0.57
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1cccc(OC(F)(F)F)c1)c1ccncc12
InChIKey: KPPSBOLAABXXTF-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2alpha/CK2beta using RRRDDDSDDD peptide as substrate by radiometric assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 384.31, ALogP 5.05, HBA 4, HBD 1, PSA 72.31, QED 0.5
Compound (SMILES): CS(=O)(=O)c1cccc(-c2nc3cc(C(=O)O)ccc3c3cnccc23)c1
InChIKey: NIKHKHUOSBNYKD-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2alpha/CK2beta using RRRDDDSDDD peptide as substrate by radiometric assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 378.41, ALogP 3.55, HBA 5, HBD 1, PSA 97.22, QED 0.55
Compound (SMILES): NS(=O)(=O)c1cccc(-c2nc3cc(C(=O)O)ccc3c3cnccc23)c1
InChIKey: RORPKWCCIFRORN-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2alpha/CK2beta using RRRDDDSDDD peptide as substrate by radiometric assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 379.4, ALogP 2.8, HBA 5, HBD 2, PSA 123.24, QED 0.53
Compound (SMILES): NC(=O)c1cccc(-c2nc3cc(C(=O)O)ccc3c3cnccc23)c1
InChIKey: DOHNTCFPJHBCEP-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human recombinant CK2alpha/CK2beta using RRRDDDSDDD peptide as substrate by radiometric assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 343.34, ALogP 3.25, HBA 4, HBD 2, PSA 106.17, QED 0.56
Compound (SMILES): C=C(CCCCCCCCCCCCC)CCCC(=O)O/C=C\COC(C)=O
InChIKey: DNMGXMJBUOJKLE-PGMHBOJBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human recombinant CB2 receptor expressed in HEK293 cells after 90 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.6, ALogP 7.03, HBA 4, HBD 0, PSA 52.6, QED 0.1
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H](CO)C(=O)O
InChIKey: FQUVPTVNRMUOPO-UPQKDGGNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human recombinant CB2 receptor expressed in HEK293 cells after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 391.55, ALogP 4.69, HBA 3, HBD 3, PSA 86.63, QED 0.25
Compound (SMILES): CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1N
InChIKey: LUBKBQAAWUOYOW-CKIKVBCHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Brevig Mission/1/1918 H1N1) (Influenza Avirus (strain A/South Carolina/1/1918 H1N1))
UniProt: Q9IGQ6
Assay: Inhibition of Influenza A virus (A/Brevig Mission/1/1918(H1N1)) recombinant soluble neuraminidase using 2'-4(methylumbelliferyl)-alpha-D-N-acetylneuraminic acid substrate by fluorimetric assay
Measurement: IC50 = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 286.37, ALogP 0.34, HBA 4, HBD 4, PSA 112.65, QED 0.56