lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2c(NCC(O)(CC(C)(C)c3cc(F)ccc3O)C(F)(F)F)cccc2n1
InChIKey: REEPFLFXEYDSCM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor in human HeLa cells assessed as induction of MMTV promoter activity by luciferase reporter gene assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 436.45, ALogP 5.46, HBA 4, HBD 3, PSA 65.38, QED 0.45
Compound (SMILES): c1ccc(-c2cnc(CCCCN3CCCCC3)o2)cc1
InChIKey: XJINDZCEGQZNLD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 284.4, ALogP 4.15, HBA 3, HBD 0, PSA 29.27, QED 0.75
Compound (SMILES): c1cncc(-c2noc(CCCCN3CCCCC3)n2)c1
InChIKey: ZXRSYUHCPFSTGF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 286.38, ALogP 2.94, HBA 5, HBD 0, PSA 55.05, QED 0.76
Compound (SMILES): COc1cc(N2CCOCC2)cn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc12
InChIKey: YLCZIGRLLGSSOZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-strand transfer
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 428.42, ALogP 1.31, HBA 8, HBD 2, PSA 105.4, QED 0.63
Compound (SMILES): CC(C)Oc1cc(N2CCOCC2)cn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc12
InChIKey: NWBWJYZLVJLKJR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-strand transfer
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 456.47, ALogP 2.09, HBA 8, HBD 2, PSA 105.4, QED 0.59
Compound (SMILES): NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2cccs2)c1
InChIKey: KNKVLWDIKQGTIB-SCAQPMJSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor assessed as inhibition of dynorphin A-induced [35S]GTPgammaS binding
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 342.46, ALogP 3.42, HBA 4, HBD 1, PSA 55.56, QED 0.91
Compound (SMILES): Cc1ccc(CN2[C@@H]3CC[C@H]2C[C@H](Oc2cccc(C(N)=O)c2)C3)s1
InChIKey: RLHOWHVHHMGIKE-ALXJQNPVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor assessed as inhibition of dynorphin A-induced [35S]GTPgammaS binding
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 356.49, ALogP 3.73, HBA 4, HBD 1, PSA 55.56, QED 0.89
Compound (SMILES): C[C@H](c1ccc(Cl)nc1)N1[C@@H]2CC[C@H]1C[C@H](Oc1cccc(C(N)=O)c1)C2
InChIKey: DMCNIEIKHCMYAH-UEILYKACSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor assessed as inhibition of dynorphin A-induced [35S]GTPgammaS binding
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 385.89, ALogP 3.97, HBA 4, HBD 1, PSA 68.45, QED 0.79
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1nc2ccc(N3CCOCC3)cn2c(=O)c1O
InChIKey: SIPKLTWNJQAWKO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-strand transfer
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 398.39, ALogP 1.31, HBA 7, HBD 2, PSA 96.17, QED 0.69
Compound (SMILES): COCCc1ccccc1-c1ccc(C(CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c(C)c1
InChIKey: YKXBGFUGODNNQZ-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in phosphate buffer
Measurement: IC50 = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 578.58, ALogP 8.21, HBA 4, HBD 1, PSA 53.71, QED 0.16
Compound (SMILES): Brc1nc(OCCCN2CCCCC2)sc1-c1ccccc1
InChIKey: AIXIBSHCLMSUSK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan human histamine H3 receptor
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 381.34, ALogP 4.83, HBA 4, HBD 0, PSA 25.36, QED 0.67
Compound (SMILES): Cc1nc(OCCCN2CCCCC2)sc1-c1ccccc1
InChIKey: YVNLNYXPLHTTCF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan human histamine H3 receptor
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 316.47, ALogP 4.37, HBA 4, HBD 0, PSA 25.36, QED 0.74
Compound (SMILES): c1ccc(-c2nc(OCCCN3CCCCC3)sc2-c2ccccc2)cc1
InChIKey: QRGQBMVHLMCOKC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan human histamine H3 receptor
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 378.54, ALogP 5.73, HBA 4, HBD 0, PSA 25.36, QED 0.49
Compound (SMILES): COc1cccc(Cn2c(=O)oc3ccc(O)cc32)c1OC
InChIKey: QZPMKGFHOHTVBE-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF tautomerase
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 301.3, ALogP 2.37, HBA 6, HBD 1, PSA 73.83, QED 0.8
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)[C@H]3C[C@](C)(O)C[C@H]3[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: SJBVKVDGVANGJA-MFKNPSAJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in presence of 50% human serum
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 545.5, ALogP 6.09, HBA 3, HBD 1, PSA 49.77, QED 0.47
Compound (SMILES): CSc1nnc2c(n1)O[C@@H](c1cccc(Oc3ccccc3)c1)N(C(C)=O)c1ccccc1-2
InChIKey: DZFDUSRGSUQPEF-DEOSSOPVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 456.53, ALogP 5.5, HBA 7, HBD 0, PSA 77.44, QED 0.38
Compound (SMILES): CSc1nnc2c(n1)O[C@@H](c1ccccc1C)N(C(C)=O)c1ccccc1-2
InChIKey: FDRARPWVWWXZEW-IBGZPJMESA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 378.46, ALogP 4.01, HBA 6, HBD 0, PSA 68.21, QED 0.63
Compound (SMILES): CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1cc(Br)c(OC)c(OC)c1
InChIKey: KGFUDUMVPFKLNR-NRFANRHFSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 517.41, ALogP 4.87, HBA 8, HBD 0, PSA 86.67, QED 0.44
Compound (SMILES): CCSc1nnc2c(n1)O[C@@H](c1cccc(OC)c1)N(C(=O)CC)c1ccccc1-2
InChIKey: LJDLDFNAUIQRMQ-NRFANRHFSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 422.51, ALogP 4.49, HBA 7, HBD 0, PSA 77.44, QED 0.56
Compound (SMILES): CCSc1nnc2c(n1)O[C@@H](c1ccc(SC)cc1)N(C(=O)CC)c1ccccc1-2
InChIKey: CVKXLTVBYVCWOR-NRFANRHFSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 438.58, ALogP 5.21, HBA 7, HBD 0, PSA 68.21, QED 0.51
Compound (SMILES): C=CCSc1nnc2c(n1)O[C@@H](c1ccc(OC)c(OC)c1OC)N(C(C)=O)c1ccccc1-2
InChIKey: BVTUZVOETISKDV-QHCPKHFHSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 480.55, ALogP 4.29, HBA 9, HBD 0, PSA 95.9, QED 0.36
Compound (SMILES): C=CCSc1nnc2c(n1)O[C@@H](c1cccs1)N(C(=O)CC)c1ccccc1-2
InChIKey: LAOARMZZYNMPFE-IBGZPJMESA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 410.52, ALogP 4.71, HBA 7, HBD 0, PSA 68.21, QED 0.45
Compound (SMILES): CCSc1nnc2c(n1)O[C@@H](c1cc(Br)ccc1OC)N(C(C)=O)c1ccccc1-2
InChIKey: BPZKDLBIHMSQFP-FQEVSTJZSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 487.38, ALogP 4.87, HBA 7, HBD 0, PSA 77.44, QED 0.49
Compound (SMILES): CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=C(/C)NNC(=S)N1CCc2cc(C(=O)O)ccc21
InChIKey: YMJFWAZRZUTXJC-QNGOZBTKSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Inhibition of human TPOR expressed in human BaF3 cells
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 463.56, ALogP 3.44, HBA 5, HBD 3, PSA 97.27, QED 0.36
Compound (SMILES): CC1=NN(c2ccc3c(c2)CCC3)C(=O)/C1=C(/C)NNC(=S)N1CCc2cc(C(=O)O)ccc21
InChIKey: VGABBPNDLHRNOQ-HMAPJEAMSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Inhibition of human TPOR expressed in human BaF3 cells
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 475.57, ALogP 3.31, HBA 5, HBD 3, PSA 97.27, QED 0.35
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc2n3CCN(CCO)C2=O)CC1
InChIKey: JGXWDNPDGKMFIY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 371.48, ALogP 2.34, HBA 5, HBD 1, PSA 57.94, QED 0.88
Compound (SMILES): COCCN1CCn2c(cc3cc(OC4CCN(C(C)C)CC4)ccc32)C1=O
InChIKey: IPFHLWSNKYSNJW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-RAMH from human histamine H3 receptor
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 385.51, ALogP 3, HBA 5, HBD 0, PSA 46.94, QED 0.77
Compound (SMILES): COC(=O)[C@@H]1C[C@H](Br)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: SHPQMCUDHJJTAU-CEFSSPBYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 453.33, ALogP 3.83, HBA 6, HBD 0, PSA 82.81, QED 0.5
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](Br)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: SHPQMCUDHJJTAU-GKRPYSMHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 42.3 nM (pChEMBL 7.369999885559082)
Descriptors: MW 453.33, ALogP 3.83, HBA 6, HBD 0, PSA 82.81, QED 0.5
Compound (SMILES): COc1ccc2nc(-c3ccsc3)c(CNCCc3ccc(Br)cc3)cc2c1
InChIKey: ARJPLMONKJULMK-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.4, ALogP 6.07, HBA 4, HBD 1, PSA 34.15, QED 0.35
Compound (SMILES): Oc1ccc2nc(-c3ccsc3)c(CNCCc3ccc(Br)cc3)cc2c1
InChIKey: SBOYUHNUCGIHSQ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 439.38, ALogP 5.76, HBA 4, HBD 2, PSA 45.15, QED 0.38
Compound (SMILES): O=C1NCc2ccc(OCCCN3CCN(c4cccc5c4CCCC5)CC3)cc21
InChIKey: WISQKUCSRCKUNV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A receptor expressed in HeLa cells by scintillation proximity assay
Measurement: Ki = 0.269 nM (pChEMBL 9.569999694824219)
Descriptors: MW 405.54, ALogP 3.4, HBA 4, HBD 1, PSA 44.81, QED 0.75
Compound (SMILES): O=C1NCc2ccc(OCCCCN3CCN(c4cccc5c4CCCC5)CC3)cc21
InChIKey: ONXAINPGJUQBMC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 1.54 nM (pChEMBL 8.8100004196167)
Descriptors: MW 419.57, ALogP 3.79, HBA 4, HBD 1, PSA 44.81, QED 0.69
Compound (SMILES): Cc1c(OCCCN2CCN(c3cccc4cccc(F)c34)CC2)ccc2c1C(=O)NC2
InChIKey: QSGFUFFBPNBPBA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A receptor expressed in HeLa cells by scintillation proximity assay
Measurement: Ki = 2.13 nM (pChEMBL 8.670000076293945)
Descriptors: MW 433.53, ALogP 4.12, HBA 4, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): Cc1c(OCCCCN2CCN(c3cccc4cccc(F)c34)CC2)ccc2c1C(=O)NC2
InChIKey: OPCRANFRFIPFAF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A receptor expressed in HeLa cells by scintillation proximity assay
Measurement: Ki = 2.61 nM (pChEMBL 8.579999923706055)
Descriptors: MW 447.55, ALogP 4.51, HBA 4, HBD 1, PSA 44.81, QED 0.54
Compound (SMILES): O=C1C(=O)N(Cc2ccc(-c3ccccc3)cn2)c2ccc(OC(F)(F)F)cc21
InChIKey: SRSOUIMLYBZFFH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulation of muscarinic M5 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 398.34, ALogP 4.38, HBA 4, HBD 0, PSA 59.5, QED 0.61
Compound (SMILES): O=C1C(=O)N(Cc2ccc(-c3cccnc3)cn2)c2ccc(OC(F)(F)F)cc21
InChIKey: YNPONKPNOBTBAY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulation of muscarinic M5 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 399.33, ALogP 3.77, HBA 5, HBD 0, PSA 72.39, QED 0.62
Compound (SMILES): CCCCCCCCn1cc(CC(N)=O)c2cc(-c3ccccc3C)ccc21
InChIKey: NZQMPLDBGMZRGC-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of recombinant ICMT expressed in Sf9 cells using [3H] AdoMet after 20 mins by scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 376.54, ALogP 6.01, HBA 2, HBD 1, PSA 48.02, QED 0.43
Compound (SMILES): CCCCCCCCn1cc(CN(CC)CC)c2cc(-c3ccccc3C)ccc21
InChIKey: JJFDZAZFBIZXPW-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of recombinant ICMT expressed in Sf9 cells using [3H] AdoMet after 20 mins by scintillation counting
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 404.64, ALogP 7.82, HBA 2, HBD 0, PSA 8.17, QED 0.28
Compound (SMILES): CCCCCCCCn1cc(CN(CC)CC)c2cc(-c3ccc(C)cc3)ccc21
InChIKey: KGOKUWMVDMLYIS-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of recombinant ICMT expressed in Sf9 cells using [3H] AdoMet after 20 mins by scintillation counting
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 404.64, ALogP 7.82, HBA 2, HBD 0, PSA 8.17, QED 0.28
Compound (SMILES): N=C(N)NCCCc1cn(CC(=O)N(CC(=O)O)c2ccccc2)nn1
InChIKey: MVUIXUPFBQSSTE-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human integrin alphaVbeta3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.39, ALogP -0.19, HBA 6, HBD 4, PSA 150.22, QED 0.28
Compound (SMILES): N=C(N)N1CCN(CCc2cn(CC(=O)N(CC(=O)O)c3ccccc3)nn2)CC1
InChIKey: PKSRFXQGEIXYJJ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human integrin alphaVbeta3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.47, ALogP -0.55, HBA 7, HBD 3, PSA 144.67, QED 0.39
Compound (SMILES): N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3ccc(-c4cn[nH]c4)cc23)CC1
InChIKey: WAJNJYFWIOTAQN-OAQYLSRUSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 461.96, ALogP 2.89, HBA 6, HBD 2, PSA 104.03, QED 0.47
Compound (SMILES): Nc1ccc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(Cl)cc4)CC3)c2c1
InChIKey: SWFOTPFEBKRYEM-GOSISDBHSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 410.91, ALogP 2.08, HBA 6, HBD 2, PSA 101.37, QED 0.64
Compound (SMILES): CCC(=O)N1CCC(NC(=O)NC2CCCCCC2)CC1
InChIKey: VEXSVFHEOLIFHA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 295.43, ALogP 2.41, HBA 2, HBD 2, PSA 61.44, QED 0.79
Compound (SMILES): CCC(=O)N1CCC(NC(=O)Nc2ccccc2C)CC1
InChIKey: CBKNSQNPJUKLHL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 289.38, ALogP 2.52, HBA 2, HBD 2, PSA 61.44, QED 0.9
Compound (SMILES): CS(=O)(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: YORLNOBDSZJFQQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 381.38, ALogP 2.13, HBA 4, HBD 2, PSA 87.74, QED 0.84
Compound (SMILES): CCS(=O)(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: VHDNEAFNRKTMDL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 395.4, ALogP 2.52, HBA 4, HBD 2, PSA 87.74, QED 0.8
Compound (SMILES): O=C1O[C@]2(CC[C@H](CNc3cnn(-c4ccccc4F)c3)CC2)CN1c1cccnc1
InChIKey: SFYLMRGIENEPLX-QBNMFFNISA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY Y5 receptor
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 421.48, ALogP 4.4, HBA 6, HBD 1, PSA 72.28, QED 0.66
Compound (SMILES): O=C1O[C@]2(CC[C@H](CNc3ccc(-c4nccs4)cn3)CC2)CN1c1ccccn1
InChIKey: LKELZDKEYBAXSL-CIEDQVTBSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY Y5 receptor
Measurement: Ki = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 421.53, ALogP 4.6, HBA 7, HBD 1, PSA 80.24, QED 0.65
Compound (SMILES): C[C@@H]1O[C@@H](O[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@H]2c2cc(O)cc(O)c2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: HBHVCPGEAYWNOG-MFSALPCASA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of FAS
Measurement: IC50 = 49160 nM (pChEMBL 4.309999942779541)
Descriptors: MW 450.4, ALogP 0.04, HBA 11, HBD 7, PSA 186.37, QED 0.33
Compound (SMILES): CCCCCCCCCNc1c2c(nc3ccc(OC)cc13)CCCC2.Cl
InChIKey: UTGXCKUYMVEKBO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE after 5 mins
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 354.54, ALogP 6.28, HBA 3, HBD 1, PSA 34.15, QED 0.51
Compound (SMILES): CCNCc1cn(CCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nc1C(F)(F)F
InChIKey: GGMAQUBHQFYNCX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive modulation of GluR1
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 443.5, ALogP 3.08, HBA 6, HBD 3, PSA 102.04, QED 0.58
Compound (SMILES): CCN(CC)Cc1cn(CCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nc1C(F)(F)F
InChIKey: OSGBMCPLLCPQHE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive modulation of GluR1
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 471.55, ALogP 3.81, HBA 6, HBD 2, PSA 93.25, QED 0.58
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccoc2)c1
InChIKey: KPXJXSTWTXEDPF-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 479.57, ALogP 2.52, HBA 9, HBD 0, PSA 113.19, QED 0.34
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cn2)CC2CCN(c3ncccn3)CC2)c1
InChIKey: SXWDRMHUELMYKC-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 575.7, ALogP 1.82, HBA 12, HBD 0, PSA 141.96, QED 0.26
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(Br)cc(C(C)(C)C)c2)CCCCC1
InChIKey: DERLAZDOEXCWNL-IZZNHLLZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 551.52, ALogP 5.88, HBA 3, HBD 3, PSA 61.36, QED 0.38
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(I)cc(C(C)(C)C)c2)CCCCC1
InChIKey: KRWAQXXOXZHCRT-IZZNHLLZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 598.52, ALogP 5.72, HBA 3, HBD 3, PSA 61.36, QED 0.34
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2ccc(CC(C)(C)C)s2)CC1
InChIKey: CZKXEGXIEYHWJE-LEWJYISDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 450.6, ALogP 4.3, HBA 4, HBD 3, PSA 61.36, QED 0.53
Compound (SMILES): Cn1ncc2c(-c3ccc(S(C)(=O)=O)cc3)nc(-c3cccc4[nH]ncc34)nc21
InChIKey: FUWDYAAWQCXQKW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 404.46, ALogP 2.98, HBA 7, HBD 1, PSA 106.42, QED 0.5
Compound (SMILES): Cn1ncc2c(Oc3ccc(S(C)(=O)=O)cc3)cc(-c3cccc4[nH]ncc34)nc21
InChIKey: DSBJBOOMYLWTSO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 419.47, ALogP 3.71, HBA 7, HBD 1, PSA 102.76, QED 0.48
Compound (SMILES): CC1(C)CCc2c(N3CCOCC3)nc3sc4c(NCc5ccncc5)ncnc4c3c2C1
InChIKey: ADXIPZNPTFVGDB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 expressed in yeast
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 460.61, ALogP 4.6, HBA 8, HBD 1, PSA 76.06, QED 0.48
Compound (SMILES): COc1ccccc1CNc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3
InChIKey: GXKKFFMAUKOFSO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 expressed in yeast
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 491.62, ALogP 4.55, HBA 9, HBD 1, PSA 81.63, QED 0.44
Compound (SMILES): FC(F)(F)Oc1ccc(Nc2cc(-c3cn[nH]c3)ncn2)cc1
InChIKey: YQXVNNKJNHKVLW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Mus musculus
UniProt: P00520
Assay: Inhibition of Bcr-Abl T315I mutant in mouse BA/F3 cells assessed as cell growth inhibition
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.26, ALogP 3.51, HBA 5, HBD 2, PSA 75.72, QED 0.77
Compound (SMILES): CN1CCN(C(=O)c2cc3c(Nc4ccc(OC(F)(F)F)cc4)ncnc3s2)CC1
InChIKey: UKHOXYCPBAGGAN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Mus musculus
UniProt: P00520
Assay: Inhibition of Bcr-Abl T315I mutant in mouse BA/F3 cells assessed as cell growth inhibition
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.45, ALogP 3.72, HBA 7, HBD 1, PSA 70.59, QED 0.67
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3cccc(C(N)=O)c3)CC2)ncc1F
InChIKey: NOIQCRFIOYMHLK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant wild type reverse transcriptase by SPA heteropolymeric assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 460.51, ALogP 4.08, HBA 7, HBD 2, PSA 117.16, QED 0.57
Compound (SMILES): Cc1cnc(NC2CCN(c3cccc(C(N)=O)c3)CC2)nc1Oc1c(C)cc(C#N)cc1C
InChIKey: NJQQFMIMUJWYJW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant wild type reverse transcriptase by SPA heteropolymeric assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 456.55, ALogP 4.25, HBA 7, HBD 2, PSA 117.16, QED 0.57
Compound (SMILES): OC(c1cnc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)s1)(C(F)(F)F)C(F)(F)F
InChIKey: COHFQPMMBCEUFR-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human MCD
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 479.37, ALogP 4.8, HBA 5, HBD 1, PSA 39.6, QED 0.64
Compound (SMILES): OC(c1cnc(N2CCN(c3cccc(OC(F)(F)F)c3)CC2)s1)(C(F)(F)F)C(F)(F)F
InChIKey: YZXHGGYYSMYQRA-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human MCD
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 495.37, ALogP 4.68, HBA 6, HBD 1, PSA 48.83, QED 0.62
Compound (SMILES): O=C(O)c1ccc(C2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)s3)CC2)cc1
InChIKey: GNTHXFGKJXDJGU-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human MCD
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 454.39, ALogP 4.54, HBA 5, HBD 2, PSA 73.66, QED 0.66
Compound (SMILES): NC(=O)c1cccc(C2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)s3)CC2)c1
InChIKey: QKADLKGQDFVMRD-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human MCD
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 453.41, ALogP 3.94, HBA 5, HBD 2, PSA 79.45, QED 0.69
Compound (SMILES): Oc1ccc(OCC(O)CNC2CCN(c3ncnc4sccc34)CC2)cc1
InChIKey: MWSQIHKQICLHCJ-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant adrenergic beta3 receptor expressed in CHO cells assessed as cyclic AMP formation by HTRF assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 400.5, ALogP 2.4, HBA 8, HBD 3, PSA 90.74, QED 0.56
Compound (SMILES): COCc1cc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)ccc1O
InChIKey: HPTKHKFFMSMJTM-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant adrenergic beta3 receptor expressed in CHO cells assessed as cyclic AMP formation by HTRF assay
Measurement: EC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 520.66, ALogP 4.21, HBA 9, HBD 3, PSA 99.97, QED 0.29
Compound (SMILES): CCc1cc(O)ccc1OCC(O)CNC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1
InChIKey: NVFFYNVUDNEFQT-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant adrenergic beta3 receptor expressed in CHO cells assessed as cyclic AMP formation by HTRF assay
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 504.66, ALogP 4.62, HBA 8, HBD 3, PSA 90.74, QED 0.31
Compound (SMILES): CCOC(=O)c1c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn2c1C
InChIKey: BAKQTKKGZJTTFK-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 437.5, ALogP 3.5, HBA 8, HBD 0, PSA 82.37, QED 0.55
Compound (SMILES): CCOC(=O)c1c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn2c1CC
InChIKey: ZZLPOEOSQCFIAG-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 451.52, ALogP 3.75, HBA 8, HBD 0, PSA 82.37, QED 0.51
Compound (SMILES): CCCc1c(C(=O)OCC)c(C(=O)OCC)c2c(-c3ccc(F)cc3)cc(N3CCOCC3)nn12
InChIKey: IVWQWIXVZOTSHG-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 483.54, ALogP 4.28, HBA 8, HBD 0, PSA 82.37, QED 0.44
Compound (SMILES): CCCc1cc(N2CCOCC2)nn2c(CCC)c(C(=O)OCC)c(C(=O)OCC)c12
InChIKey: QYNNHXAKPUJMCX-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 431.53, ALogP 3.43, HBA 8, HBD 0, PSA 82.37, QED 0.56
Compound (SMILES): O=C1Nc2ccc(Br)cc2/C1=C/c1ccc2cccccc1-2
InChIKey: XOYQROSFUKTOQG-YVLHZVERSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by time resolved fluorescence method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 350.22, ALogP 5.05, HBA 1, HBD 1, PSA 29.1, QED 0.61
Compound (SMILES): Cc1ccc2c(c1)/C(=C/c1ccc3cccccc1-3)C(=O)N2
InChIKey: MBPQUHCWDKKYGR-PDGQHHTCSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by time resolved fluorescence method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 285.35, ALogP 4.59, HBA 1, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): Cc1cc(/C=C2/C(=O)Nc3ccccc32)c2cccccc1-2
InChIKey: VPBCZAHOASOEIJ-LDADJPATSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by time resolved fluorescence method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 285.35, ALogP 4.59, HBA 1, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCC3(c4ccc(C(F)(F)F)cc4)CC3C2)n1C
InChIKey: JKOYRFXVLZJKAP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 expressed in CHO cells assessed as inhibition of quinelorane-induced [35S]GTPgammaS binding
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 477.56, ALogP 4.94, HBA 7, HBD 0, PSA 59.98, QED 0.35
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCC3CC3(c3cccc(C(F)(F)F)c3)C2)n1C
InChIKey: XSNMDMSHDAOPPM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 expressed in CHO cells assessed as inhibition of quinelorane-induced [35S]GTPgammaS binding
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 477.56, ALogP 4.94, HBA 7, HBD 0, PSA 59.98, QED 0.35
Compound (SMILES): O=C(CCCN1CCC(O)(c2cc3ccc2CCc2ccc(cc2)CC3)CC1)c1ccc(F)cc1
InChIKey: ZXZSMMMPXXEGFH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in pig striatal membranes
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 471.62, ALogP 5.66, HBA 3, HBD 1, PSA 40.54, QED 0.47
Compound (SMILES): Cc1ccc(C)c(C2(O)CCN(CCCC(=O)c3ccc(F)cc3)CC2)c1
InChIKey: ZRBHAKYJDKFUAO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in pig striatal membranes
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 369.48, ALogP 4.39, HBA 3, HBD 1, PSA 40.54, QED 0.77
Compound (SMILES): CCN(CCN)C(=O)c1cc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)ccc1C
InChIKey: FTSXVBUFVNXHCB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to full-length GST-tagged p38alpha after 2.5 hrs by TR-FRET competition binding assay
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 512.66, ALogP 5.7, HBA 5, HBD 3, PSA 105.28, QED 0.3
Compound (SMILES): COc1ccc(/C=N/Nc2nc3ccccc3nc2Cc2ccccc2)cc1
InChIKey: UFMIQXABQFWYKW-LFVJCYFKSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA by spectrophotometry
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 368.44, ALogP 4.68, HBA 5, HBD 1, PSA 59.4, QED 0.4
Compound (SMILES): C/C(=N\Nc1nc2ccccc2nc1Cc1ccccc1)c1ccccc1
InChIKey: XCVJGMBBWXMECP-YZSQISJMSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA by spectrophotometry
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 352.44, ALogP 5.06, HBA 4, HBD 1, PSA 50.17, QED 0.4
Compound (SMILES): c1ccc(-c2nc(SCCCN3CCCCC3)sc2-c2ccccc2)cc1
InChIKey: WTQZWJPQDXFSHK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 394.61, ALogP 6.45, HBA 4, HBD 0, PSA 16.13, QED 0.34
Compound (SMILES): c1ccc(-c2nc(SCCCN3CCCCC3)oc2-c2ccccc2)cc1
InChIKey: ZHDFPVBHIMUBJO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 378.54, ALogP 5.98, HBA 4, HBD 0, PSA 29.27, QED 0.37
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1nc2c(OCC3CC3)cc(N3CCOCC3)cn2c(=O)c1O
InChIKey: UUNOWGXCAZIXDX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-strand transfer
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 468.49, ALogP 2.09, HBA 8, HBD 2, PSA 105.4, QED 0.55
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1nc2c(OCc3ccc(F)cc3)cc(N3CCOCC3)cn2c(=O)c1O
InChIKey: SNMMNXQZLGJXCJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-strand transfer
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 522.51, ALogP 3.02, HBA 8, HBD 2, PSA 105.4, QED 0.38
Compound (SMILES): Cc1ccc(CN2[C@@H]3CC[C@H]2C[C@H](Oc2cccc(C(N)=O)c2)C3)o1
InChIKey: RMNBHDPKKIBKOP-HGKCTWBKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor assessed as inhibition of dynorphin A-induced [35S]GTPgammaS binding
Measurement: IC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 340.42, ALogP 3.26, HBA 4, HBD 1, PSA 68.7, QED 0.91
Compound (SMILES): NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3CCc2ccccc2)c1
InChIKey: LWMPULARVSIYHV-CEQLMSFQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor assessed as inhibition of dynorphin A-induced [35S]GTPgammaS binding
Measurement: IC50 = 754 nM (pChEMBL 6.119999885559082)
Descriptors: MW 350.46, ALogP 3.4, HBA 3, HBD 1, PSA 55.56, QED 0.87
Compound (SMILES): O=c1c(O)c(-c2nnc(Cc3ccc(F)cc3)o2)nc2ccc(N3CCOCC3)cn12
InChIKey: CRYVYILOMSLHLQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase-mediated 3'-processing and strand transfer activity
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 423.4, ALogP 2.02, HBA 9, HBD 1, PSA 105.99, QED 0.53
Compound (SMILES): O=c1c(O)c(-c2noc(Cc3ccc(F)cc3)n2)nc2ccc(N3CCOCC3)cn12
InChIKey: RFXWTGONAROCHY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase-mediated 3'-processing and strand transfer activity
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 423.4, ALogP 2.02, HBA 9, HBD 1, PSA 105.99, QED 0.53
Compound (SMILES): COCCCc1ccccc1-c1ccc(C(CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c(C)c1
InChIKey: FYTLUEKLGKTLOF-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in phosphate buffer
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 592.61, ALogP 8.6, HBA 4, HBD 1, PSA 53.71, QED 0.15
Compound (SMILES): COc1ccc(Nc2c(-c3ccc(C(C)=O)cc3)c(C)nn2-c2ccccc2C)c(C(=O)O)c1
InChIKey: HFHYMWKJTKTNGW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at adenosine A1 receptor by cAMP assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 455.51, ALogP 5.81, HBA 6, HBD 2, PSA 93.45, QED 0.34
Compound (SMILES): COc1ccc(Nc2c(-c3ccc(C)cc3)c(C)nn2-c2ccccc2C)c(C(=O)O)c1
InChIKey: ZJCDMXDJVDYMRY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at adenosine A1 receptor by cAMP assay
Measurement: IC50 = 3.16 nM (pChEMBL 8.5)
Descriptors: MW 427.5, ALogP 5.91, HBA 5, HBD 2, PSA 76.38, QED 0.4
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)[C@H]3C[C@@](C)(O)C[C@H]3[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: SJBVKVDGVANGJA-DOACRVLCSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of human PXR induction
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 545.5, ALogP 6.09, HBA 3, HBD 1, PSA 49.77, QED 0.47
Compound (SMILES): C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(\C)C[C@H](OC(=O)C(=C)[C@H](O)CO)[C@@H]12
InChIKey: ZTDFZLVUIVPZDU-ZWSPDTATSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibition of Escherichia coli K12 Mur A in presence of UNAG
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 378.42, ALogP 0.95, HBA 7, HBD 3, PSA 113.29, QED 0.37
Compound (SMILES): CSc1nnc2c(n1)O[C@@H](c1ccsc1)N(C(C)=O)c1ccccc1-2
InChIKey: HQQYPVGYZKMHLV-INIZCTEOSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 370.46, ALogP 3.77, HBA 7, HBD 0, PSA 68.21, QED 0.64
Compound (SMILES): COc1ccc(OC)c([C@@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(C)=O)c1
InChIKey: YMTZXJCRWWZPDL-FQEVSTJZSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 424.48, ALogP 3.72, HBA 8, HBD 0, PSA 86.67, QED 0.59
Compound (SMILES): CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1ccccc1F
InChIKey: GBGPQQVBLGUOLU-IBGZPJMESA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 396.45, ALogP 4.23, HBA 6, HBD 0, PSA 68.21, QED 0.62
Compound (SMILES): C=CCSc1nnc2c(n1)O[C@@H](c1ccc(OC(C)=O)c(OCC)c1)N(C(C)=O)c1ccccc1-2
InChIKey: TYYWQKGOAITUAW-DEOSSOPVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 492.56, ALogP 4.58, HBA 9, HBD 0, PSA 103.74, QED 0.2
Compound (SMILES): CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1cccc(C)n1
InChIKey: VHUWJIZJWUCHOR-IBGZPJMESA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 393.47, ALogP 3.8, HBA 7, HBD 0, PSA 81.1, QED 0.63
Compound (SMILES): CCC(=O)Oc1ccc(Br)c([C@@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(=O)CC)c1
InChIKey: WWDPXORCZFBKTL-QFIPXVFZSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 529.42, ALogP 5.17, HBA 8, HBD 0, PSA 94.51, QED 0.25
Compound (SMILES): CCCC(=O)N1c2ccccc2-c2nnc(SCC)nc2O[C@H]1c1cccs1
InChIKey: WBNUJEZXDSLDEQ-IBGZPJMESA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 412.54, ALogP 4.94, HBA 7, HBD 0, PSA 68.21, QED 0.55
Compound (SMILES): CCOc1cc([C@@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(=O)CC)ccc1OC(=O)CC
InChIKey: YRJXECMRTDZPGB-DEOSSOPVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 494.57, ALogP 4.81, HBA 9, HBD 0, PSA 103.74, QED 0.26
Compound (SMILES): N#Cc1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4C5CCC4COC5)n3)cc2)cc1
InChIKey: DMWJVXKWQWZTQO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 512.57, ALogP 3.26, HBA 9, HBD 2, PSA 128.53, QED 0.53
Compound (SMILES): CNc1ncnc2c(CNc3cc(NC(=O)c4cc(=O)c5ccccc5o4)ccc3C)cccc12
InChIKey: KMDHHQAPBWEDKX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of b-Raf V600E mutant
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 465.51, ALogP 4.95, HBA 7, HBD 3, PSA 109.15, QED 0.33
Compound (SMILES): CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=C(/C)NNC(=S)N1CCCc2cc(C(=O)O)ccc21
InChIKey: VSVPLICYROLNNW-JWGURIENSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Inhibition of human TPOR expressed in human BaF3 cells
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 477.59, ALogP 3.83, HBA 5, HBD 3, PSA 97.27, QED 0.35
Compound (SMILES): CC1=NN(c2ccc3c(c2)CCC3)C(=O)/C1=C(/C)NNC(=S)N1CCCc2cc(C(=O)O)ccc21
InChIKey: NXQDHHINNZIVQT-HAHDFKILSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Inhibition of human TPOR expressed in human BaF3 cells
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 489.6, ALogP 3.7, HBA 5, HBD 3, PSA 97.27, QED 0.34
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc2n3CCCN(CC3CC3)C2=O)CC1
InChIKey: CQIVACKSIGNLEU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-RAMH from human histamine H3 receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 395.55, ALogP 4.15, HBA 4, HBD 0, PSA 37.71, QED 0.76
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc2n3C[C@@H](C)NC2=O)CC1
InChIKey: GUBYCKMGWYDLAE-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-RAMH from human histamine H3 receptor
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 341.46, ALogP 3.02, HBA 4, HBD 1, PSA 46.5, QED 0.93
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](Br)C2=C3[C@@](C)(C[C@H](c4ccoc4)O2)C(C(=O)O)CC[C@]31C
InChIKey: FEFMJOPUFJIWMP-BQPBPTIBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 453.33, ALogP 4.46, HBA 5, HBD 1, PSA 85.97, QED 0.54
Compound (SMILES): COC(=O)[C@@H]1C[C@H](I)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: ZMMLDLJAIWFEMI-CEFSSPBYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 500.33, ALogP 3.87, HBA 6, HBD 0, PSA 82.81, QED 0.35
Compound (SMILES): COc1cc2nc(-c3ccsc3)c(CNCCc3ccc(Br)cc3)cc2cc1O
InChIKey: SDPFUNAOGFAGGA-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 469.4, ALogP 5.77, HBA 5, HBD 2, PSA 54.38, QED 0.34
Compound (SMILES): COc1cc2cc(CNCCc3ccc(Br)cc3)c(-c3ccsc3)nc2cc1OC
InChIKey: ASQJSLCJOKTDDN-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.43, ALogP 6.08, HBA 5, HBD 1, PSA 43.38, QED 0.31
Compound (SMILES): O=C1NCc2ccc(OCCCN3CCN(c4cccc5c4OCCC5)CC3)cc21
InChIKey: QKQGOJLWKYGOGZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A receptor expressed in HeLa cells by scintillation proximity assay
Measurement: Ki = 0.0501 nM (pChEMBL 10.300000190734863)
Descriptors: MW 407.51, ALogP 2.85, HBA 5, HBD 1, PSA 54.04, QED 0.75
Compound (SMILES): O=C1NCc2ccc(OCCCCN3CCN(c4cccc5c4OCCC5)CC3)cc21
InChIKey: FFGYZWWOVBUEIV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 0.576 nM (pChEMBL 9.239999771118164)
Descriptors: MW 421.54, ALogP 3.24, HBA 5, HBD 1, PSA 54.04, QED 0.7