lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1/C=N/Nc1nc2ccccc2nc1Cc1ccccc1
InChIKey: ZYXGZEVFKQKZBS-LFVJCYFKSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA by spectrophotometry
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 368.44, ALogP 4.68, HBA 5, HBD 1, PSA 59.4, QED 0.4
Compound (SMILES): COc1ccc(/C=N/Nc2nc3ccccc3nc2Cc2ccccc2)cc1OC
InChIKey: WDYKILFDWIDWQM-PCLIKHOPSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA by spectrophotometry
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 398.47, ALogP 4.68, HBA 6, HBD 1, PSA 68.63, QED 0.36
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(CNc1ccc2c(=O)onc(C)c2c1)C(F)(F)F
InChIKey: ZVCDNODZUJDLPU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human recombinant glucocorticoid receptor expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 468.45, ALogP 4.72, HBA 6, HBD 2, PSA 84.59, QED 0.49
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(CNc1cccc2ccccc12)C(F)(F)F
InChIKey: ORZKYLGIGBLKSG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human recombinant glucocorticoid receptor expressed in baculovirus infected Sf9 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 435.46, ALogP 6.06, HBA 3, HBD 2, PSA 41.49, QED 0.44
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1nc2sc(N3CCOCC3)cn2c(=O)c1O
InChIKey: OECRFKJOFOFEPR-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 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 404.42, ALogP 1.37, HBA 8, HBD 2, PSA 96.17, QED 0.68
Compound (SMILES): COc1cccc2c1sc1nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n12
InChIKey: MFNKUNOSNXLBNI-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 399.4, ALogP 2.69, HBA 7, HBD 2, PSA 92.93, QED 0.55
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)O)c(C)n2CC1=CCC(=O)N(C(F)F)C1
InChIKey: GNBHWNYDHWBHQP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.38, ALogP 2.97, HBA 4, HBD 1, PSA 71.77, QED 0.62
Compound (SMILES): C[C@H](c1ccccc1)N1[C@@H]2CC[C@H]1C[C@H](Oc1cccc(C(N)=O)c1)C2
InChIKey: IDPGDKXBQTZRGW-KBMWQNTOSA-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 = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 350.46, ALogP 3.92, HBA 3, HBD 1, PSA 55.56, QED 0.89
Compound (SMILES): C[C@@H](c1ccccc1)N1[C@@H]2CC[C@H]1C[C@H](Oc1cccc(C(N)=O)c1)C2
InChIKey: IDPGDKXBQTZRGW-RMYQPGKMSA-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 = 20502 nM (pChEMBL 4.690000057220459)
Descriptors: MW 350.46, ALogP 3.92, HBA 3, HBD 1, PSA 55.56, QED 0.89
Compound (SMILES): Cc1cc(Cl)c(OCCOc2ccc(CC(CN)c3ccc(-c4ccccc4Cl)cc3)cc2)c(Cl)c1
InChIKey: KQSHVFKMFCTXDI-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in phosphate buffer
Measurement: IC50 = 44.4 nM (pChEMBL 7.349999904632568)
Descriptors: MW 540.92, ALogP 8.37, HBA 3, HBD 1, PSA 44.48, QED 0.21
Compound (SMILES): COc1cc(-c2ccccc2Cl)ccc1C(CN)Cc1ccc(OCCOc2c(Cl)cc(C)cc2Cl)cc1
InChIKey: RIINYUGVNAMTRL-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in phosphate buffer
Measurement: IC50 = 47.6 nM (pChEMBL 7.320000171661377)
Descriptors: MW 570.94, ALogP 8.37, HBA 4, HBD 1, PSA 53.71, QED 0.18
Compound (SMILES): CCOc1ccccc1Cn1c(=O)oc2ccc(C)cc21
InChIKey: VASHQEUCSDUGFP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 283.33, ALogP 3.35, HBA 4, HBD 0, PSA 44.37, QED 0.74
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)[C@H]3C[C@@H](N)C[C@H]3[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: CMHQSZGZHCBTQY-VYUYYQKWSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of human PXR induction
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 530.48, ALogP 5.67, HBA 3, HBD 1, PSA 55.56, QED 0.52
Compound (SMILES): CSc1nnc2c(n1)O[C@@H](c1cn(C)c3ccccc13)N(C(C)=O)c1ccccc1-2
InChIKey: LNDAGPKHPBCKKS-NRFANRHFSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 417.49, ALogP 4.2, HBA 7, HBD 0, PSA 73.14, QED 0.46
Compound (SMILES): CSc1nnc2c(n1)O[C@@H](c1ccc(OC(C)=O)c(Br)c1)N(C(C)=O)c1ccccc1-2
InChIKey: GTFALZBEJXLXBC-FQEVSTJZSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 501.36, ALogP 4.39, HBA 8, HBD 0, PSA 94.51, QED 0.3
Compound (SMILES): CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1ccccc1Br
InChIKey: AUNLPQSNOYEJTJ-IBGZPJMESA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 457.35, ALogP 4.86, HBA 6, HBD 0, PSA 68.21, QED 0.52
Compound (SMILES): CCOc1cc([C@@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(=O)CC)cc(Br)c1OC
InChIKey: MYRPSSBBDKYWQP-QFIPXVFZSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 531.43, ALogP 5.26, HBA 8, HBD 0, PSA 86.67, QED 0.4
Compound (SMILES): CCCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1cccc(OC)c1
InChIKey: XFSAEYLCHLNSTC-NRFANRHFSA-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 422.51, ALogP 4.49, HBA 7, HBD 0, PSA 77.44, QED 0.56
Compound (SMILES): CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1ccc(C)s1
InChIKey: ZJABNEKLXLUSIJ-SFHVURJKSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 398.51, ALogP 4.46, HBA 7, HBD 0, PSA 68.21, QED 0.61
Compound (SMILES): CCSc1nnc2c(n1)O[C@@H](c1ccc(Cl)cc1)N(C(C)=O)c1ccccc1-2
InChIKey: ILOVVWBKTLPWGP-IBGZPJMESA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 412.9, ALogP 4.75, HBA 6, HBD 0, PSA 68.21, QED 0.58
Compound (SMILES): CCSc1nnc2c(n1)O[C@@H](c1ccc(OC(C)=O)cc1)N(C(C)=O)c1ccccc1-2
InChIKey: FVEMTVHDPZAROX-NRFANRHFSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 436.49, ALogP 4.02, HBA 8, HBD 0, PSA 94.51, QED 0.34
Compound (SMILES): CC(C)Nc1ncc(-c2cc(-c3ccccc3Cl)nc(NCC(O)CO)n2)s1
InChIKey: WITIRFHZANXVNF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of bacterially expressed activated p38alpha pre-incubated 10 mins measured after 45 mins by scintillation counting
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 419.94, ALogP 3.51, HBA 8, HBD 4, PSA 103.19, QED 0.44
Compound (SMILES): CNC(=O)NCc1ccccc1-c1cc(-c2cnc(NC(C)C)s2)nc(NCCN(C)C)n1
InChIKey: ZSVPOFABDCUBCV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of bacterially expressed activated p38alpha pre-incubated 10 mins measured after 45 mins by scintillation counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 468.63, ALogP 3.49, HBA 8, HBD 4, PSA 107.1, QED 0.36
Compound (SMILES): CC(C)=CCC[C@]1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@H]1Cc3c([nH]c4ccccc34)[C@@]12C
InChIKey: XOLHQUYGSUGTQA-DFGZTGKASA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity at human GPR18 expressed in CHO cells assessed as inhibition of 10 uM THC-mediated beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.63, ALogP 6.92, HBA 1, HBD 2, PSA 36.02, QED 0.53
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc2n3CCN(Cc3ccccc3F)C2=O)CC1
InChIKey: RSBVKZRTPBAMAK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-RAMH from human histamine H3 receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 435.54, ALogP 4.69, HBA 4, HBD 0, PSA 37.71, QED 0.58
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc2n3CCN(Cc3cccc(F)c3)C2=O)CC1
InChIKey: YWRUWMBYWLUSJM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-RAMH from human histamine H3 receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 435.54, ALogP 4.69, HBA 4, HBD 0, PSA 37.71, QED 0.58
Compound (SMILES): COC(=O)[C@@H]1C[C@H](F)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: MPJYQVPXSUIDAH-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 392.42, ALogP 3.41, HBA 6, HBD 0, PSA 82.81, QED 0.72
Compound (SMILES): Clc1ccc2cc(CNCCc3ccc(Br)cc3)c(-c3ccsc3)nc2c1
InChIKey: DUVQVRXNQLSYLB-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 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 457.82, ALogP 6.71, HBA 3, HBD 1, PSA 24.92, QED 0.33
Compound (SMILES): CCOc1ccc2cc(CNCCc3ccc(Br)cc3)c(-c3ccsc3)nc2c1
InChIKey: IPKVFQNNIKJJLC-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 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 467.43, ALogP 6.46, HBA 4, HBD 1, PSA 34.15, QED 0.3
Compound (SMILES): O=C1NCc2ccc(OCCCCN3CCN(c4cccc5cc(F)c(F)cc45)CC3)cc21
InChIKey: BPPQBAPLPIUPNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HeLa cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 451.52, ALogP 4.34, HBA 4, HBD 1, PSA 44.81, QED 0.54
Compound (SMILES): O=C1NCc2ccc(OCCCN3CCN(c4cccc5c4CCC5)CC3)cc21
InChIKey: LJMGIPGFTXPVTB-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 = 0.302 nM (pChEMBL 9.520000457763672)
Descriptors: MW 391.52, ALogP 3.01, HBA 4, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): O=C1NCc2cc(Cl)c(OCCCN3CCN(c4cccc5ccccc45)CC3)cc21
InChIKey: CNFSPPDVZAYHDT-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 = 0.814 nM (pChEMBL 9.09000015258789)
Descriptors: MW 435.95, ALogP 4.33, HBA 4, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): O=C1NCc2cc(Cl)c(OCCCCN3CCN(c4cccc5ccccc45)CC3)cc21
InChIKey: OHGZIKVFWPQXNG-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 = 2.34 nM (pChEMBL 8.630000114440918)
Descriptors: MW 449.98, ALogP 4.72, HBA 4, HBD 1, PSA 44.81, QED 0.53
Compound (SMILES): O=C1C(=O)N(Cc2cccc(-c3ccccc3)c2)c2ccc(OC(F)(F)F)cc21
InChIKey: GPBZLEXVVBIYGF-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 397.35, ALogP 4.98, HBA 3, HBD 0, PSA 46.61, QED 0.58
Compound (SMILES): O=C1C(=O)N(Cc2cccc(Oc3ccccc3)c2)c2ccc(OC(F)(F)F)cc21
InChIKey: UJIAYMRAJZOVQI-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 413.35, ALogP 5.11, HBA 4, HBD 0, PSA 55.84, QED 0.55
Compound (SMILES): N#Cc1cc(F)cc(N2CCc3oc(-c4ccccn4)nc3C2)c1
InChIKey: SCDOWBCOOBTCSY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Modulation of human recombinant mGluR5 expressed in CHO cells assessed as inhibition of glutamate-induced response
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 320.33, ALogP 3.31, HBA 5, HBD 0, PSA 65.95, QED 0.72
Compound (SMILES): N#Cc1cc(F)cc(N2CCc3nc(-c4ccccn4)oc3C2)c1
InChIKey: FZOHCTHIDYYEKU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Modulation of human recombinant mGluR5 expressed in CHO cells assessed as inhibition of glutamate-induced response
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 320.33, ALogP 3.31, HBA 5, HBD 0, PSA 65.95, QED 0.72
Compound (SMILES): CCCCCCCCn1cc(C(N)=O)c2cc(-c3cccc(C)c3)ccc21
InChIKey: QOSSPPCUJRSFJB-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 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 362.52, ALogP 6.08, HBA 2, HBD 1, PSA 48.02, QED 0.46
Compound (SMILES): CCCCCCCCn1cc(CCC(N)=O)c2cc(-c3cccc(C)c3)ccc21
InChIKey: MPUVKNPIIVKSPU-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 390.57, ALogP 6.4, HBA 2, HBD 1, PSA 48.02, QED 0.38
Compound (SMILES): N[C@H](Cc1cc(F)cc(F)c1)C(=O)N1CCN(c2ncnc3ccccc23)CC1
InChIKey: NVNIQKOLISHGOO-GOSISDBHSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 397.43, ALogP 2.13, HBA 5, HBD 1, PSA 75.35, QED 0.73
Compound (SMILES): COc1cc(C[C@@H](N)C(=O)N2CCN(c3ncnc4ccccc34)CC2)cc(OC)c1
InChIKey: ZYXDZOGHPMBENZ-HXUWFJFHSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 838 nM (pChEMBL 6.079999923706055)
Descriptors: MW 421.5, ALogP 1.87, HBA 7, HBD 1, PSA 93.81, QED 0.65
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(F)cc4)CC3)c12
InChIKey: NROLMFHMWLAKRA-MRXNPFEDSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 382.44, ALogP 1.62, HBA 5, HBD 2, PSA 91.14, QED 0.72
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCN(C(=O)[C@H](N)C4Cc5ccccc5C4)CC3)c12
InChIKey: ZKLRNDJLDZGUSJ-LJQANCHMSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 390.49, ALogP 1.66, HBA 5, HBD 2, PSA 91.14, QED 0.71
Compound (SMILES): COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)C/C=C/CC(F)(F)C(F)(F)C(F)(F)F
InChIKey: IUXBXVQZXSFYEN-UGFVRHFLSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor-LBD in human U2OS cells transfected with Gal4-DBD assessed as inhibition of transactivation activity after 18 hrs by luciferase reporter gene assay
Measurement: IC50 < 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 508.52, ALogP 7.45, HBA 2, HBD 1, PSA 29.46, QED 0.32
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)Cc2ccccn2)CC1
InChIKey: DWJSUHGVVLGOCH-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 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 422.41, ALogP 3.34, HBA 4, HBD 2, PSA 83.56, QED 0.77
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)CN2CCN(Cc3ccccc3)CC2)CC1
InChIKey: JYKYIEPRMTUCEV-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 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 519.57, ALogP 3.52, HBA 5, HBD 2, PSA 77.15, QED 0.59
Compound (SMILES): N[C@@]1(C(=O)O)C2C[C@H](CCc3ccccc3)[C@@H](C2)C1C(=O)O
InChIKey: UKVYGVWUUXAVTQ-BXDMQAKDSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibition of human GLT1 expressed in Xenopus laevis Oocytes assessed as reduction of [3H]-glutamate uptake after 10 mins by scintillation counting
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 303.36, ALogP 1.76, HBA 3, HBD 3, PSA 100.62, QED 0.77
Compound (SMILES): CCC[C@@H]1C[C@H]2CC1[C@](N)(C(=O)O)[C@H]2C(=O)O.O=C(O)C(F)(F)F
InChIKey: ZJAJLWLCIWPZRY-MBKOIBJDSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibition of human GLT1 expressed in Xenopus laevis Oocytes assessed as reduction of [3H]-glutamate uptake after 10 mins by scintillation counting
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 241.29, ALogP 0.93, HBA 3, HBD 3, PSA 100.62, QED 0.68
Compound (SMILES): CCCC[C@@H]1C[C@H]2CC1[C@](N)(C(=O)O)[C@H]2C(=O)O.O=C(O)C(F)(F)F
InChIKey: WABLSVJGGFRESW-WLKPDHSDSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibition of human GLT1 expressed in Xenopus laevis Oocytes assessed as reduction of [3H]-glutamate uptake after 10 mins by scintillation counting
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 255.31, ALogP 1.32, HBA 3, HBD 3, PSA 100.62, QED 0.69
Compound (SMILES): O=Cc1cc(Cc2cc(C=O)c(O)cc2O)c(O)cc1O
InChIKey: COLYZZSYZFQWGB-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase after 10 mins by L-DOPA oxidation assay
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 288.25, ALogP 1.72, HBA 6, HBD 4, PSA 115.06, QED 0.64
Compound (SMILES): Cc1ccc(-c2nc3c(C)nc(N)nc3n([C@H]3CC[C@H](O)CC3)c2=O)cn1
InChIKey: UWJFLQXOGWCELX-HDJSIYSDSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 366.43, ALogP 1.92, HBA 8, HBD 2, PSA 119.81, QED 0.71
Compound (SMILES): C[C@@H](NC(=O)c1cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2s1)c1ccccc1
InChIKey: YTKKDDPGXMBSNV-QGZVFWFLSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AurA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 488.62, ALogP 4.12, HBA 6, HBD 3, PSA 93.36, QED 0.38
Compound (SMILES): CN(C)Cc1cn(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nc1C(C)(C)C
InChIKey: WBILXYYUMRUDBZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive modulation of GluR1
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 417.58, ALogP 2.92, HBA 6, HBD 2, PSA 93.25, QED 0.76
Compound (SMILES): C#CCN(CCN(Cc1cncn1C)c1ccc(C#N)cc1)S(=O)(=O)c1cn(C)cn1
InChIKey: FEWCTUIQBCNFCH-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 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 437.53, ALogP 1.36, HBA 8, HBD 0, PSA 100.05, QED 0.47
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C(=O)O)cc2)Cc2ccccc2)c1
InChIKey: HWCJBTBFGJPZTR-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.6, ALogP 2.75, HBA 8, HBD 1, PSA 113.56, QED 0.33
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C(N)=O)cc2)Cc2ccccc2)c1
InChIKey: AFBKWAHCXYIFKZ-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 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 507.62, ALogP 2.15, HBA 8, HBD 1, PSA 119.35, QED 0.33
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(C(C)(C)C)ncn2)CCCCC1
InChIKey: VVWGMEIQTOBDML-FCHUYYIVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 474.6, ALogP 3.91, HBA 5, HBD 3, PSA 87.14, QED 0.54
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CC1
InChIKey: PJNDAZQEJOLDIW-XZOQPEGZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 430.54, ALogP 3.95, HBA 3, HBD 3, PSA 61.36, QED 0.59
Compound (SMILES): COc1cccc(Nc2nc(-c3cccc4onc(C)c34)nc3c2cnn3C)c1
InChIKey: JTLPAXYKBBZGEI-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 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 386.42, ALogP 4.23, HBA 8, HBD 1, PSA 90.89, QED 0.49
Compound (SMILES): CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NCCN5CCCCC5)ncnc4c23)CO1
InChIKey: BKXJRDHFHIAHRW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 expressed in yeast
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 482.65, ALogP 3.83, HBA 9, HBD 1, PSA 75.64, QED 0.59
Compound (SMILES): CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NCCCN5CCCC5=O)ncnc4c23)CO1
InChIKey: QIGVVAYHJGPHCC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 expressed in yeast
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 496.64, ALogP 3.35, HBA 9, HBD 1, PSA 92.71, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)cc1
InChIKey: ZSQPHGUWLPMJKW-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 410.38, ALogP 3.43, HBA 6, HBD 2, PSA 107.2, QED 0.67
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)cc1
InChIKey: IQTSERMRWSERDI-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 424.4, ALogP 4.16, HBA 6, HBD 2, PSA 93.21, QED 0.62
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3cccc(C(=O)O)c3)CC2)ncc1Br
InChIKey: ZEDAXOJVMVPUQI-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 522.4, ALogP 5.3, HBA 7, HBD 2, PSA 111.37, QED 0.45
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(c3ccc(Cl)c(C(N)=O)c3)CC2)n1
InChIKey: UXRFRQBRUGBAOV-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 476.97, ALogP 4.59, HBA 7, HBD 2, PSA 117.16, QED 0.53
Compound (SMILES): OC(c1cnc(C2CCN(c3ccc(F)cc3)CC2)s1)(C(F)(F)F)C(F)(F)F
InChIKey: HHAZUVFRIAGIHM-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human MCD
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 428.37, ALogP 4.98, HBA 4, HBD 1, PSA 36.36, QED 0.7
Compound (SMILES): NC(=O)c1cccc(N2CCC(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)s3)CC2)c1
InChIKey: BGNHBXVTJSVWLA-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human MCD
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 453.41, ALogP 3.94, HBA 5, HBD 2, PSA 79.45, QED 0.69
Compound (SMILES): O=C(O)c1cccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)c1
InChIKey: QBWZADRKADTWEZ-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 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 504.61, ALogP 4.05, HBA 8, HBD 3, PSA 107.81, QED 0.31
Compound (SMILES): OCc1ccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)cc1O
InChIKey: WBFTUDPFMMKOMZ-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 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 506.63, ALogP 3.55, HBA 9, HBD 4, PSA 110.97, QED 0.27
Compound (SMILES): OC(COc1ccccc1)CN1CCC(Nc2ncnc3scc(-c4ccc(F)cc4)c23)CC1
InChIKey: UHYBYWHOEQPVCW-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta3 receptor expressed in CHO cells
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 478.59, ALogP 4.81, HBA 7, HBD 2, PSA 70.51, QED 0.38
Compound (SMILES): OC(COc1ccccc1)CN1CCC(CNc2ncnc3scc(-c4ccc(F)cc4)c23)CC1
InChIKey: GGDNRBLKHXNIEB-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta3 receptor expressed in CHO cells
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 492.62, ALogP 5.06, HBA 7, HBD 2, PSA 70.51, QED 0.34
Compound (SMILES): CCCc1c(C(=O)OCC)c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCC3)nn12
InChIKey: GULRCMUDALRRBE-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 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 435.52, ALogP 4.52, HBA 7, HBD 0, PSA 73.14, QED 0.48
Compound (SMILES): CCCc1c(C(=O)OCC)c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCCC3)nn12
InChIKey: IETVRBGXAAGBAA-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 449.55, ALogP 4.91, HBA 7, HBD 0, PSA 73.14, QED 0.46
Compound (SMILES): CCCc1c(-c2nc(N(C)C)no2)c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn12
InChIKey: IQQINCDOMBDJPM-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 504.59, ALogP 4.08, HBA 10, HBD 0, PSA 98.23, QED 0.33
Compound (SMILES): CCOC(=O)c1c(-c2nc(CCO)no2)c(CCO)n2nc(N3CCOCC3)cc(-c3ccccc3)c12
InChIKey: ZECYWJRNPDQQDM-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 507.55, ALogP 2.13, HBA 11, HBD 2, PSA 135.45, QED 0.32
Compound (SMILES): COc1ccc(Nc2nc(-c3cccnc3)cn3ccnc23)cc1
InChIKey: LNJAISXLOWYEFZ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human aurora A
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 317.35, ALogP 3.54, HBA 6, HBD 1, PSA 64.34, QED 0.62
Compound (SMILES): Clc1ccc(Nc2nc(-c3cccnc3)cn3ccnc23)cc1
InChIKey: IKAPVCFGONZETI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human aurora A
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 321.77, ALogP 4.19, HBA 5, HBD 1, PSA 55.11, QED 0.61
Compound (SMILES): CC(=O)Nc1ccc(Nc2nc(-c3cccnc3)cn3ccnc23)cc1
InChIKey: XLKXEELDJVQEMS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human aurora A
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 344.38, ALogP 3.49, HBA 6, HBD 2, PSA 84.21, QED 0.59
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCNC2CC3CC3(c3ccccc3)C2)n1C
InChIKey: XWXGIXOQLMBDID-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 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 409.56, ALogP 3.97, HBA 7, HBD 1, PSA 68.77, QED 0.45
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2[C@@H]3CC[C@H]2C[C@@H](c2ccc(C(F)(F)F)cc2)C3)n1C
InChIKey: UKPYAHVTVCYHSG-FNLKRUPLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.58, ALogP 5.69, HBA 7, HBD 0, PSA 59.98, QED 0.31
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2[C@@H]3CC[C@H]2C[C@@H](c2cccc(C(F)(F)F)c2)C3)n1C
InChIKey: QSDLVBSOCJOFJV-FNLKRUPLSA-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 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 491.58, ALogP 5.69, HBA 7, HBD 0, PSA 59.98, QED 0.31
Compound (SMILES): C(=N/Nc1nc2ccccc2nc1Cc1ccccc1)\c1ccc2c(c1)OCO2
InChIKey: AOLHWLZMHOOROV-ZVHZXABRSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA by spectrophotometry
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 382.42, ALogP 4.4, HBA 6, HBD 1, PSA 68.63, QED 0.41
Compound (SMILES): COc1cc(/C(C)=N/Nc2nc3ccccc3nc2Cc2ccccc2)cc(OC)c1OC
InChIKey: MJWQYNJGVNILSA-STBIYBPSSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA by spectrophotometry
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 442.52, ALogP 5.08, HBA 7, HBD 1, PSA 77.86, QED 0.3
Compound (SMILES): CC(C)(CC(O)(CNc1cccc2ccccc12)C(F)(F)F)c1cc(F)ccc1O
InChIKey: LCQARUZGGLOLJC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human recombinant glucocorticoid receptor expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 421.43, ALogP 5.76, HBA 3, HBD 3, PSA 52.49, QED 0.44
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(CNc1cccc2ncccc12)C(F)(F)F
InChIKey: BDZYLNZLEGRWAZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human recombinant glucocorticoid receptor expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 436.45, ALogP 5.46, HBA 4, HBD 2, PSA 54.38, QED 0.48
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1nc2sc3ccccc3n2c(=O)c1O
InChIKey: GFDONINNNIWFKO-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.38, ALogP 2.68, HBA 6, HBD 2, PSA 83.7, QED 0.58
Compound (SMILES): Cc1cc2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2o1
InChIKey: PIAJPLKAHXGEHL-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 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 317.28, ALogP 1.37, HBA 6, HBD 2, PSA 96.84, QED 0.76
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2cccc(N3CCOCC3)c2)c1)c1cccc(OC2CCN(CC3CC3)CC2)c1
InChIKey: RZNLFQOPBPAEJU-UHFFFAOYSA-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 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 554.69, ALogP 5.28, HBA 6, HBD 2, PSA 83.14, QED 0.37
Compound (SMILES): Cc1ccc([C@@H](C)N2[C@@H]3CC[C@H]2C[C@H](Oc2cccc(C(N)=O)c2)C3)s1
InChIKey: YFSPDWGKSWOSRI-VYCZESIESA-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 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 370.52, ALogP 4.29, HBA 4, HBD 1, PSA 55.56, QED 0.85
Compound (SMILES): COc1cccc([C@@H](C)N2[C@@H]3CC[C@H]2C[C@H](Oc2cccc(C(N)=O)c2)C3)c1
InChIKey: VAHPGMWAHQHAMJ-HCBXPFHNSA-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 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 380.49, ALogP 3.93, HBA 4, HBD 1, PSA 64.79, QED 0.82
Compound (SMILES): Cc1cc(Cl)c(OCCOc2ccc(CC(CN)c3ccc(-c4ccccc4Cl)cc3F)cc2)c(Cl)c1
InChIKey: ZUNPKGJBZFDEPB-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in phosphate buffer
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 558.91, ALogP 8.5, HBA 3, HBD 1, PSA 44.48, QED 0.2
Compound (SMILES): Cc1cc(Cl)c(OCCOc2ccc(CC(CN)c3ccc(-c4ccccc4Cl)cc3C)cc2)c(Cl)c1
InChIKey: KWDBESFIGVTMJF-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in phosphate buffer
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 554.95, ALogP 8.67, HBA 3, HBD 1, PSA 44.48, QED 0.2
Compound (SMILES): CCN1CCc2sc(OCCCN3CCCCC3)nc2C1
InChIKey: UJAWLZVSAZQXGG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan human histamine H3 receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 309.48, ALogP 2.78, HBA 5, HBD 0, PSA 28.6, QED 0.76
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)[C@H]3C[C@@H](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: IXAYPVHFYLGKGT-VYUYYQKWSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of human PXR induction
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 531.47, ALogP 5.7, HBA 3, HBD 1, PSA 49.77, QED 0.52
Compound (SMILES): CSc1nnc2c(n1)O[C@@H](c1cccc(C)n1)N(C(C)=O)c1ccccc1-2
InChIKey: LGIATDYWTYGXIZ-SFHVURJKSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 7585.78 nM (pChEMBL 5.119999885559082)
Descriptors: MW 379.45, ALogP 3.41, HBA 7, HBD 0, PSA 81.1, QED 0.63
Compound (SMILES): CSc1nnc2c(n1)O[C@@H](c1ccccn1)N(C(C)=O)c1ccccc1-2
InChIKey: UHCQEWLKHYSNDX-KRWDZBQOSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 365.42, ALogP 3.1, HBA 7, HBD 0, PSA 81.1, QED 0.65
Compound (SMILES): CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1cc(Cl)c(OC)c(OC)c1
InChIKey: CTJULKDYJHGDTD-NRFANRHFSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 472.95, ALogP 4.77, HBA 8, HBD 0, PSA 86.67, QED 0.49
Compound (SMILES): CCCCSc1nnc2c(n1)O[C@@H](c1cccc(F)c1)N(C(C)=O)c1ccccc1-2
InChIKey: FLQULYDBYPTTSA-NRFANRHFSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 424.5, ALogP 5.01, HBA 6, HBD 0, PSA 68.21, QED 0.42
Compound (SMILES): CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1ccccn1
InChIKey: BYXBXGYHJZZBJZ-SFHVURJKSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 379.45, ALogP 3.49, HBA 7, HBD 0, PSA 81.1, QED 0.64
Compound (SMILES): CCC(=O)Oc1ccc([C@@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(=O)CC)cc1
InChIKey: NWUVBDQMPNOIFP-QFIPXVFZSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 450.52, ALogP 4.41, HBA 8, HBD 0, PSA 94.51, QED 0.32
Compound (SMILES): CCSc1nnc2c(n1)O[C@@H](c1cccc(C)c1OC(C)=O)N(C(C)=O)c1ccccc1-2
InChIKey: PZBKPSPEJXZFQV-QFIPXVFZSA-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 450.52, ALogP 4.33, HBA 8, HBD 0, PSA 94.51, QED 0.33
Compound (SMILES): CCSc1nnc2c(n1)O[C@@H](c1ccc(N(C)C)cc1)N(C(C)=O)c1ccccc1-2
InChIKey: QEEAJAKIFDWHQZ-NRFANRHFSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 421.53, ALogP 4.16, HBA 7, HBD 0, PSA 71.45, QED 0.59
Compound (SMILES): CC(C)Nc1ncc(-c2cc(-c3ccccc3CNC(=O)NC3CC3)nc(NCCN(C)C)n2)s1
InChIKey: FXBBSUNCFKSBRC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of bacterially expressed activated p38alpha pre-incubated 10 mins measured after 45 mins by scintillation counting
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 494.67, ALogP 4.02, HBA 8, HBD 4, PSA 107.1, QED 0.32
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc2n3CCN(Cc3ccc(F)cc3)C2=O)CC1
InChIKey: AQACZABFCRPMGE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-RAMH from human histamine H3 receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 435.54, ALogP 4.69, HBA 4, HBD 0, PSA 37.71, QED 0.58
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc2n3CCN(Cc3ccccn3)C2=O)CC1
InChIKey: YKMUZVIXBRZDHR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-RAMH from human histamine H3 receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 418.54, ALogP 3.94, HBA 5, HBD 0, PSA 50.6, QED 0.63
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](F)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: MPJYQVPXSUIDAH-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 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 392.42, ALogP 3.41, HBA 6, HBD 0, PSA 82.81, QED 0.72
Compound (SMILES): COC(=O)[C@@H]1C[C@H](Cl)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: SGNJGRJIPDONNA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 408.88, ALogP 3.68, HBA 6, HBD 0, PSA 82.81, QED 0.55
Compound (SMILES): FC(F)(F)Oc1ccc2cc(CNCCc3ccc(Br)cc3)c(-c3ccsc3)nc2c1
InChIKey: COABNJKRUFUDCE-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 507.38, ALogP 6.96, HBA 4, HBD 1, PSA 34.15, QED 0.27
Compound (SMILES): O=C(O)c1ccc2cc(CNCCc3ccc(Br)cc3)c(-c3ccsc3)nc2c1
InChIKey: KFUJPWYOARIOCE-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 467.39, ALogP 5.76, HBA 4, HBD 2, PSA 62.22, QED 0.34
Compound (SMILES): O=C1NCc2ccc(OCCCCN3CCN(c4cccc5c4CCC5)CC3)cc21
InChIKey: PJBISDNIYJBREA-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 = 0.0575 nM (pChEMBL 10.239999771118164)
Descriptors: MW 405.54, ALogP 3.4, HBA 4, HBD 1, PSA 44.81, QED 0.72
Compound (SMILES): O=C1NCc2ccc(OCCCN3CCN(c4cccc5c4CCO5)CC3)cc21
InChIKey: LQUKOEAHGRXJMZ-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 = 1.46 nM (pChEMBL 8.84000015258789)
Descriptors: MW 393.49, ALogP 2.46, HBA 5, HBD 1, PSA 54.04, QED 0.76
Compound (SMILES): O=C1NCc2cc(Cl)c(OCCCN3CCN(c4cccc5cccc(F)c45)CC3)cc21
InChIKey: ASFLUVKXUIJMQA-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 = 0.859 nM (pChEMBL 9.069999694824219)
Descriptors: MW 453.95, ALogP 4.47, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): O=C1NCc2cc(Cl)c(OCCCCN3CCN(c4cccc5cccc(F)c45)CC3)cc21
InChIKey: NZDOOXVGZXZEHJ-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 = 1.68 nM (pChEMBL 8.779999732971191)
Descriptors: MW 467.97, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.5
Compound (SMILES): O=C1C(=O)N(Cc2ccc(-c3cccnc3)cc2)c2ccc(OC(F)(F)F)cc21
InChIKey: TVBGDEAJLBFMIQ-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 398.34, ALogP 4.38, HBA 4, HBD 0, PSA 59.5, QED 0.61
Compound (SMILES): O=C1C(=O)N(Cc2ccc(-c3ccncc3)cc2)c2ccc(OC(F)(F)F)cc21
InChIKey: FTGDGWSADPJCDF-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 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 398.34, ALogP 4.38, HBA 4, HBD 0, PSA 59.5, QED 0.61
Compound (SMILES): N#Cc1cc(F)cc(N2CCn3cc(-c4ccccn4)nc3C2)c1
InChIKey: UKROXZGERLZVFO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Modulation of human recombinant mGluR5 expressed in CHO cells assessed as inhibition of glutamate-induced response
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 319.34, ALogP 2.98, HBA 5, HBD 0, PSA 57.74, QED 0.73
Compound (SMILES): N#Cc1cc(F)cc(N2CCn3nc(-c4ccccn4)nc3C2)c1
InChIKey: XFJPZYZCJVGULV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Modulation of human recombinant mGluR5 expressed in CHO cells assessed as inhibition of glutamate-induced response
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 320.33, ALogP 2.37, HBA 6, HBD 0, PSA 70.63, QED 0.72
Compound (SMILES): CCCCCCCCn1cc(CC(=O)OC)c2cc(-c3cccc(C)c3)ccc21
InChIKey: JGCPQFDRPCYVRQ-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 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 391.56, ALogP 6.69, HBA 3, HBD 0, PSA 31.23, QED 0.28