lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(C=C1CCC(Oc2ccccc2)CC1)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1
InChIKey: BLIXSIRUUZYDMW-ADPJQGBTSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3 expressed in mouse B300-19 cells assessed as inhibition of eotaxin-induced calcium flux
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 458.58, ALogP 5.62, HBA 3, HBD 1, PSA 41.57, QED 0.49
Compound (SMILES): O=c1cc(CNCc2cccc(Cl)c2)oc2ccc(O)c(O)c12
InChIKey: OEBMCHWLROZTPG-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of ATPase activity of SARS coronavirus helicase assessed as phosphate release by malachite green assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 331.75, ALogP 3.15, HBA 5, HBD 3, PSA 82.7, QED 0.64
Compound (SMILES): O=S(=O)(Oc1ccc(Cn2ccnc2)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: ACIMQWFWBOMNNZ-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17-alpha-hydroxylase activity of rat testicular microsomal P450-17alpha
Measurement: IC50 = 64910 nM (pChEMBL 4.190000057220459)
Descriptors: MW 382.36, ALogP 3.72, HBA 5, HBD 0, PSA 61.19, QED 0.63
Compound (SMILES): CC(C)(O)c1cn2cc(NC(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)ccc2n1
InChIKey: QONFNBKHAYEZNJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 439.44, ALogP 5.5, HBA 4, HBD 2, PSA 66.63, QED 0.44
Compound (SMILES): Cc1cc(O)cc(-c2nn(CC#N)cc2-c2cc(NC[C@H](C)O)nc(-c3cccnc3)n2)c1
InChIKey: XNRABRXYGRUDAX-INIZCTEOSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of ROS1 by HotSpot assay relative to control
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 441.5, ALogP 3.4, HBA 9, HBD 3, PSA 132.77, QED 0.4
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1O
InChIKey: KWCPBDDHPUENIS-HPRBHFMPSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]methyltrienolone from androgen receptor in human MDA-MB-453 cells
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 317.47, ALogP 3.23, HBA 2, HBD 1, PSA 40.54, QED 0.74
Compound (SMILES): O=c1c(O)c(-c2ccc3c(c2)OCO3)oc2cc(OCc3cccc(Cl)c3)cc(O)c12
InChIKey: RLDACGCZSLOROC-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of ATPase activity of SARS coronavirus helicase assessed as phosphate release by malachite green assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 438.82, ALogP 4.83, HBA 7, HBD 2, PSA 98.36, QED 0.47
Compound (SMILES): CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)/C(=C/c5ccccc5)C[C@H]4[C@@H]3CC[C@@H]12
InChIKey: UICYMQZXHRACIG-KPKWYKMHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]methyltrienolone from androgen receptor in human MDA-MB-453 cells
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 391.56, ALogP 4.68, HBA 2, HBD 1, PSA 40.54, QED 0.76
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: JTCAGRAKUAAYDY-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human prostaglandin D2 receptor
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 416.47, ALogP 3.04, HBA 4, HBD 1, PSA 79.61, QED 0.69
Compound (SMILES): CN([C@@H]1CCc2c(c3ccccn3c2CC(=O)O)C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: SNFXVJPZRORJQP-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human prostaglandin D2 receptor
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 416.47, ALogP 2.88, HBA 4, HBD 1, PSA 79.09, QED 0.69
Compound (SMILES): CC(=O)c1c(C2CC2)nc2ccc(NC(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)cn12
InChIKey: RBVXOCNPCFXAAY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 463.46, ALogP 6.35, HBA 4, HBD 1, PSA 63.47, QED 0.35
Compound (SMILES): Cc1c(C2CC2)nc2ccc(NC(=O)c3ccc(-c4ccc(C(F)(F)F)cn4)cc3)cn12
InChIKey: XYXWZHUJKCFOAH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 436.44, ALogP 5.85, HBA 4, HBD 1, PSA 59.29, QED 0.44
Compound (SMILES): COc1cccc(C(=O)N2CCC(=CC(=O)N[C@@H]3CCN(Cc4ccc5cc(F)ccc5c4)C3)CC2)c1O
InChIKey: DKZWTUQOWFGKME-RUZDIDTESA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3 expressed in mouse B300-19 cells assessed as inhibition of eotaxin-induced calcium flux
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 517.6, ALogP 4.25, HBA 5, HBD 2, PSA 82.11, QED 0.48
Compound (SMILES): COc1ccc([C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(c4ccccc4)(N4CCCOC4=O)CC3)C(C)(C)C2)cc1
InChIKey: OBDXIMKFNFSDIF-VQFWCGETSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG potassium channel expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 547.74, ALogP 5.9, HBA 5, HBD 1, PSA 71.11, QED 0.47
Compound (SMILES): CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)/C(=C/c5cccnc5)C[C@H]4[C@@H]3CC[C@@H]12
InChIKey: UMXDCWKYQFLOJM-NUPZHGKZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]methyltrienolone from androgen receptor in human MDA-MB-453 cells
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 392.54, ALogP 4.08, HBA 3, HBD 1, PSA 53.43, QED 0.78
Compound (SMILES): C[C@@H]1CNc2c(sc3ccc4ncccc4c23)C(=O)N1
InChIKey: BKMFUDJYEMHEKH-MRVPVSSYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 283.36, ALogP 2.99, HBA 4, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): O=C(CCl)Nc1ccc(Cl)cc1NS(=O)(=O)c1c(F)cccc1F
InChIKey: DPPUDHFPZYTGIV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant RNA-dependent DNA polymerase activity of reverse transcriptase assessed as incorporation of radioactive dTTP into poly(rA)/oligo(dT)
Measurement: IC50 = 30360 nM (pChEMBL 4.519999980926514)
Descriptors: MW 395.21, ALogP 3.6, HBA 3, HBD 2, PSA 75.27, QED 0.76
Compound (SMILES): COc1ccc(C(=O)N2CCC(=CC(=O)N[C@@H]3CCN(Cc4ccc5cc(F)ccc5c4)C3)CC2)c(O)c1
InChIKey: HYNMLEFKVAYGCJ-RUZDIDTESA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3 expressed in mouse B300-19 cells assessed as inhibition of eotaxin-induced calcium flux
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 517.6, ALogP 4.25, HBA 5, HBD 2, PSA 82.11, QED 0.48
Compound (SMILES): Cc1c(C2CC2)nc2ccc(NC(=O)c3ccc(-c4ccc(S(C)(=O)=O)cn4)cc3)cn12
InChIKey: LZGABMVNKCHJEA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 446.53, ALogP 4.24, HBA 6, HBD 1, PSA 93.43, QED 0.49
Compound (SMILES): CCc1ccccc1C(=O)N(CC1CCC1)[C@H]1CCNC1
InChIKey: OCXCCNYHGSRYEK-INIZCTEOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 286.42, ALogP 2.85, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): O=C(C=C1CCN(C(=O)c2ccc(F)cc2O)CC1)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1
InChIKey: CNRGFQVKYSOJGD-RUZDIDTESA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3 expressed in mouse B300-19 cells assessed as inhibition of eotaxin-induced calcium flux
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 505.57, ALogP 4.38, HBA 4, HBD 2, PSA 72.88, QED 0.51
Compound (SMILES): CCCCCCCCN1CCc2c(C)c(NS(C)(=O)=O)c(C)c(NC(=O)C(C)(C)C)c21
InChIKey: IGDFPFBDPLCYJY-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition of ACAT in Japanese White rabbit liver microsomes
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 451.68, ALogP 5.38, HBA 4, HBD 2, PSA 78.51, QED 0.47
Compound (SMILES): Cc1c(C2CC2)nc2ccc(NC(=O)c3ccc(-c4ccc(F)cc4)nc3)cn12
InChIKey: UWTLHZUOMNUCCE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 386.43, ALogP 4.97, HBA 4, HBD 1, PSA 59.29, QED 0.54
Compound (SMILES): COc1ccccc1-c1ccc2c(ccc3sc4c(c32)NC[C@@H](C)NC4=O)n1
InChIKey: QZLQDTLFMZLLHY-GFCCVEGCSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 389.48, ALogP 4.67, HBA 5, HBD 2, PSA 63.25, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC=C(c3ccccc3)CC2)cc1
InChIKey: IZVJVOFBODYIPK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 343.45, ALogP 3.56, HBA 3, HBD 0, PSA 46.61, QED 0.85
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1)c1cc(O)c(O)c(O)c1
InChIKey: BMTZVESLRWPUAI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase assessed as inhibition of 3'-end processing by 32P-labelled assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 469.3, ALogP 4.16, HBA 6, HBD 5, PSA 135.96, QED 0.36
Compound (SMILES): CCN(CC(O)(CNC(=O)c1cnn(-c2ccccc2)c1N)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1
InChIKey: SXGHVEFWCHWJJS-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 529.52, ALogP 2.33, HBA 7, HBD 3, PSA 130.55, QED 0.36
Compound (SMILES): CCN(CC(O)(CNc1nc(C)nc2c1cnn2-c1ccccc1)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1
InChIKey: XHBTXVJADQMDTA-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 552.55, ALogP 3.68, HBA 8, HBD 2, PSA 113.24, QED 0.3
Compound (SMILES): COc1cccc([C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(C(=O)N4CCCC4)(c4ccccc4)CC3)C(C)(C)C2)c1
InChIKey: QYZHZZJEYNWHAF-CZMKHNCBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG potassium channel expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 545.77, ALogP 5.72, HBA 4, HBD 1, PSA 61.88, QED 0.48
Compound (SMILES): CSc1ccccc1C(=O)N(C1CCCCC1)[C@H]1CCNC1
InChIKey: ABYFXYVIEFXQPH-HNNXBMFYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 318.49, ALogP 3.55, HBA 3, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): O=C(c1ccccc1C(F)(F)F)N(c1ccccc1)[C@H]1CCNC1
InChIKey: HDXRSCIIKGHXQP-AWEZNQCLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 334.34, ALogP 3.71, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCCC(O)(c2ccccc2)CC1
InChIKey: RVUCFBVJACHZFJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 1069 nM (pChEMBL 5.96999979019165)
Descriptors: MW 365.88, ALogP 3.4, HBA 3, HBD 1, PSA 57.61, QED 0.91
Compound (SMILES): CCN(CC(O)(CNc1cccc2c1cnn2-c1ccccc1)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1
InChIKey: OIOAMNWVVLMCFP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 536.55, ALogP 4.58, HBA 6, HBD 2, PSA 87.46, QED 0.31
Compound (SMILES): CCN(CC(O)(CNc1cccc2c1cnn2-c1ccccc1)C(F)(F)F)S(=O)(=O)c1ccccc1
InChIKey: HRGGQSZHXQPAKU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 518.56, ALogP 4.44, HBA 6, HBD 2, PSA 87.46, QED 0.34
Compound (SMILES): CN(CC(O)(CNc1cccc2c1cnn2-c1ccccc1)C(F)(F)F)C(=O)c1ccccc1
InChIKey: AZSMIQPVGDWSEK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 468.48, ALogP 4.5, HBA 5, HBD 2, PSA 70.39, QED 0.42
Compound (SMILES): COc1ccc([C@H](N[C@@H]2CC[C@@H](C(=O)N3CCC(C(=O)N4CCCC4)(c4ccccc4)CC3)C(C)(C)C2)C(F)(F)F)cc1
InChIKey: DHGONFXRNQVIET-FGUUHEIUSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y1 receptor expressed in CHO (NFAT-bla) cells by scintillation counting
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 599.74, ALogP 6.27, HBA 4, HBD 1, PSA 61.88, QED 0.41
Compound (SMILES): CCCCN1CCc2c(C)cc(C)c(NC(=O)C(C)(C)C)c21
InChIKey: BBUNNFHTQVITDA-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition of ACAT in Japanese White rabbit liver microsomes
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 302.46, ALogP 4.45, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: BMTTUHNUPKSNHI-NBNOIDAGSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P34021
Assay: Binding affinity to ecdysone receptor ligand binding domain in Drosophila melanogaster assessed as number of hydrogen bonds formed
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 434.66, ALogP 4.73, HBA 4, HBD 3, PSA 77.76, QED 0.58
Compound (SMILES): CCN(CC(O)(CNc1cc(C)cc2c1cnn2-c1ccccc1)C(F)(F)F)C(=O)c1ccccc1
InChIKey: WCVGZXJEMCBFPA-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 496.53, ALogP 5.2, HBA 5, HBD 2, PSA 70.39, QED 0.35
Compound (SMILES): Cc1c(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)cc2)oc2cccc(O)c12
InChIKey: RVBSKRBWGPIJIS-DEOSSOPVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 522.58, ALogP 4.75, HBA 6, HBD 4, PSA 145.94, QED 0.26
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1CNC1CCCC1
InChIKey: WGJUMEIZGYYDPY-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human ORL1 receptor expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 269.39, ALogP 3.52, HBA 3, HBD 1, PSA 29.85, QED 0.92
Compound (SMILES): Cc1cccc(Nc2ccccc2C(N)=O)c1
InChIKey: PLERDMUIBPXZDR-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 226.28, ALogP 2.84, HBA 2, HBD 2, PSA 55.12, QED 0.85
Compound (SMILES): c1ccc(CN(c2ccc3[nH]ccc3c2)C2CCNCC2)cc1
InChIKey: KSQOUNJPKDJKKL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 305.42, ALogP 3.93, HBA 2, HBD 2, PSA 31.06, QED 0.77
Compound (SMILES): c1ccc(CN(c2ccc3[nH]ccc3c2)C2CCCNC2)cc1
InChIKey: ISYQRUPHFNFRMZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 305.43, ALogP 3.93, HBA 2, HBD 2, PSA 31.06, QED 0.77
Compound (SMILES): CCc1c(CN[C@H]2CC[C@@H](F)C2)nc(-c2ncccc2Cl)n1-c1ccc(C)nc1
InChIKey: NAYSJCOQZSLLDI-CVEARBPZSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human ORL1 receptor expressed in CHO cells
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 413.93, ALogP 4.83, HBA 5, HBD 1, PSA 55.63, QED 0.63
Compound (SMILES): Cn1cc(-c2cccc(C[C@H](NC(=O)c3ccccc3)C(=O)NCC#N)c2)cn1
InChIKey: VSNZDNFCCVCSSH-FQEVSTJZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 387.44, ALogP 2.07, HBA 5, HBD 2, PSA 99.81, QED 0.61
Compound (SMILES): COc1ccc2sc3c(c2c1)NC[C@@H](CO)NC3=O
InChIKey: DXXJDEVFDVVIGG-ZETCQYMHSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 278.33, ALogP 1.43, HBA 5, HBD 3, PSA 70.59, QED 0.78
Compound (SMILES): CCCNC[C@@H]1CNc2c(sc3ccc(OC)cc23)C(=O)N1
InChIKey: FHYKOYKLHAIARC-SNVBAGLBSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 319.43, ALogP 2.43, HBA 5, HBD 3, PSA 62.39, QED 0.74
Compound (SMILES): CCn1c(CNC2CCCC2)nc(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: ZKQDFEQENOGYCU-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human ORL1 receptor expressed in CHO cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 448.82, ALogP 7.23, HBA 3, HBD 1, PSA 29.85, QED 0.43
Compound (SMILES): CC(C)n1c(CNC2CCCC2)nc(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: CCBNYIGVRSZDTG-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human ORL1 receptor expressed in CHO cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 462.85, ALogP 7.79, HBA 3, HBD 1, PSA 29.85, QED 0.4
Compound (SMILES): CCCN1CCCc2c(C)c(NS(C)(=O)=O)c(C)c(NC(=O)C(C)(C)C)c21.Cl
InChIKey: ZVEHIMBXLCCOSW-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition of ACAT in Japanese White rabbit liver microsomes
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 395.57, ALogP 3.82, HBA 4, HBD 2, PSA 78.51, QED 0.79
Compound (SMILES): Cc1ccc2c(c1)CCN2C(=O)C(=O)c1c[nH]c2ccccc12
InChIKey: QEOIYHQYAPCMQF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/ Cyclin D1 catalytic subunit expressed in Sf9 insect cells assessed as GST-RB152 fusion protein phosphorylation-associated depletion in ATP level by luminescence assay
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 304.35, ALogP 3.25, HBA 2, HBD 1, PSA 53.17, QED 0.58
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)c1nc2ccccc2[nH]1
InChIKey: NJHBOQUHSQOEQQ-RCTKZWLUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 0.135 nM (pChEMBL 9.869999885559082)
Descriptors: MW 654.77, ALogP 4.8, HBA 6, HBD 5, PSA 157.2, QED 0.14
Compound (SMILES): CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3ccc(N)cc3)cc2)ccc1C(=O)NS(C)(=O)=O
InChIKey: DSYPZNZEDDKOFW-VWLOTQADSA-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 stimulation of cAMP level after 1 hr by enzyme immunoassay
Measurement: EC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 511.64, ALogP 3.28, HBA 7, HBD 4, PSA 130.75, QED 0.23
Compound (SMILES): N#Cc1cc2c(N)n[nH]c2nc1N
InChIKey: QQMCPWOEDXMLTH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant GST-fusion DYRK1A expressed in Escherichia coli
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 174.17, ALogP -0.01, HBA 5, HBD 3, PSA 117.4, QED 0.52
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(-c2ccnnc2)c1)NC(=O)c1ccccc1
InChIKey: BFLLOUQOWDRWQH-FQEVSTJZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 385.43, ALogP 2.12, HBA 5, HBD 2, PSA 107.77, QED 0.61
Compound (SMILES): C[C@@H]1CNc2c(sc3ccc(OCC4CC4)cc23)C(=O)N1
InChIKey: UNTOEJWOGZGOAO-SECBINFHSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 302.4, ALogP 3.23, HBA 4, HBD 2, PSA 50.36, QED 0.91
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: SFUKQIBDQAEIQC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in CHO cells
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 364.81, ALogP 2.86, HBA 5, HBD 1, PSA 89.26, QED 0.77
Compound (SMILES): CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)cc2)ccc1C(=O)NS(C)(=O)=O
InChIKey: IJRUXEBHYFAHRG-SANMLTNESA-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 stimulation of cAMP level after 1 hr by enzyme immunoassay
Measurement: EC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 605.74, ALogP 2.77, HBA 9, HBD 5, PSA 171.13, QED 0.15
Compound (SMILES): O=C(c1ccccc1-c1ccccc1)C1CCN(Cc2ccc3cc(F)ccc3c2)C1
InChIKey: GVJBLPDTPTULKQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3 expressed in mouse B300-19 cells assessed as inhibition of eotaxin-induced calcium flux
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 409.5, ALogP 6.35, HBA 2, HBD 0, PSA 20.31, QED 0.36
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1cccc(Cl)c1
InChIKey: NXVYLUHXXCIUGG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in CHO cells
Measurement: Ki = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 364.81, ALogP 2.86, HBA 5, HBD 1, PSA 89.26, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c(C)c(CC(=O)O)c3cccnc32)cc1
InChIKey: KUTHVVCBNKEHNM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in CHO cells
Measurement: Ki = 619 nM (pChEMBL 6.210000038146973)
Descriptors: MW 344.39, ALogP 2.52, HBA 5, HBD 1, PSA 89.26, QED 0.79
Compound (SMILES): CN1CC[C@]23Cc4[nH]c5ccccc5c4C[C@]2(Cc2ccc(O)cc23)C1
InChIKey: VJMRUIUCBLXHTQ-DHIUTWEWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 344.46, ALogP 3.79, HBA 2, HBD 2, PSA 39.26, QED 0.65
Compound (SMILES): CC(O)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4c(NS(C)(=O)=O)cccc4o3)cn2)cc1)C(=O)O
InChIKey: SBXVFSKKCXNEDY-AQJFCTLQSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 588.62, ALogP 2.23, HBA 9, HBD 5, PSA 205, QED 0.18
Compound (SMILES): COc1cc(S(=O)(=O)n2c(C)c(CC(=O)O)c3cccnc32)ccc1F
InChIKey: KLZALHRLXXRMDK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in CHO cells
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 378.38, ALogP 2.36, HBA 6, HBD 1, PSA 98.49, QED 0.73
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CC4CC4)C[C@@]1(C2)Cc1c([nH]c2ccccc12)C3
InChIKey: KSZYKGRYELDMJF-CLJLJLNGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 384.52, ALogP 4.57, HBA 2, HBD 2, PSA 39.26, QED 0.68
Compound (SMILES): CCOC(=O)c1cn2cc(NC(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)ccc2n1
InChIKey: AABAPQXESPRCSA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 453.42, ALogP 5.45, HBA 5, HBD 1, PSA 72.7, QED 0.41
Compound (SMILES): O=C(Nc1ccc2nc(CO)cn2c1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: NUYIAOHGRUKRRC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 411.38, ALogP 4.76, HBA 4, HBD 2, PSA 66.63, QED 0.51
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCCCCCCN2C(=O)c3ccccc3C2=O)CC1
InChIKey: PMJHYMLOSPCGKR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4C receptor expressed in HEK293 cells assessed as accumulation of cAMP by flash plate adenylyl cyclase activation assay
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 541.09, ALogP 4.76, HBA 6, HBD 2, PSA 104.97, QED 0.23
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CCN2C(=O)c3ccccc3C2=O)cc2ccccc21
InChIKey: CNEURECLCXUMNB-KOUNCHBCSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4C receptor expressed in HEK293 cells assessed as accumulation of cAMP by flash plate adenylyl cyclase activation assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 512.61, ALogP 3.6, HBA 6, HBD 1, PSA 91.72, QED 0.51
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CCCCCS(=O)(=O)O)cc2ccccc21
InChIKey: CWNXKWOEVNGXOO-WKCHPHFGSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4C receptor expressed in HEK293 cells assessed as accumulation of cAMP by flash plate adenylyl cyclase activation assay
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 489.64, ALogP 3.37, HBA 6, HBD 2, PSA 108.71, QED 0.41
Compound (SMILES): CC(=O)/C=C/C1=C(C)CCCC1(C)C
InChIKey: PSQYTAPXSHCGMF-BQYQJAHWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: In vitro CYP3A4 Inhibition Assay: Cytochrome P450 is a large and diverse group of enzymes that catalyze the oxidation of organic substances. Some members of the CYP family contribute to the elimination of ATRA by catalyzing its 4-hydroxylation in the mammalian liver and skin, including that of humans as well as swine. Applicant evaluated the potential RAMBA activity of several azoles using pig liver microsomes, a rich source of CYP activity, comprising many different CYP 450 isoforms. Therefore, this approach, while a reasonable way to assess CYP inhibitors with broad activities may or may not be the best way to discover RAMBAs with selectivity for the skin, which has a much more narrow complement of CYP expression. As understanding in this area has progressed, a more specific CYP inhibition assay can be used to provide better predictivity of activity in human skin. Nevertheless, this assay may still be used as a general predictor of overall CYP activity.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 192.3, ALogP 3.66, HBA 1, HBD 0, PSA 17.07, QED 0.61
Compound (SMILES): CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(-c3cncnc3)cc2)c2ccc(OCc3ccccn3)cc12
InChIKey: VVQHJQAFIKPKKZ-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [3H]3-[5-(pyrid-2-ylmethoxy)-3-tert-butylthio-1-benzyl-indol-2-yl]-2,2-dimethylpropionic acid from FLAP in human polymorphonuclear cell membrane
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 580.75, ALogP 7.66, HBA 7, HBD 1, PSA 90.13, QED 0.17
Compound (SMILES): CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(-c3cccnc3)cc2)c2ccc(OCc3ccccn3)cc12
InChIKey: JLCRPHKUMRKGFQ-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [3H]3-[5-(pyrid-2-ylmethoxy)-3-tert-butylthio-1-benzyl-indol-2-yl]-2,2-dimethylpropionic acid from FLAP in human polymorphonuclear cell membrane
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 579.77, ALogP 8.27, HBA 6, HBD 1, PSA 77.24, QED 0.17
Compound (SMILES): CC(C)(C)CCc1c(CC(C)(C)C(=O)O)n(Cc2ccc(-c3nccs3)cc2)c2ccc(OCc3ccccn3)cc12
InChIKey: NAIONLJZLUSLDQ-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [3H]3-[5-(pyrid-2-ylmethoxy)-3-tert-butylthio-1-benzyl-indol-2-yl]-2,2-dimethylpropionic acid from FLAP in human polymorphonuclear cell membrane
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 581.78, ALogP 8.42, HBA 6, HBD 1, PSA 77.24, QED 0.17
Compound (SMILES): Cc1cnc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccccn5)ccc43)cc2)s1
InChIKey: OUXUSVMGRBPPDJ-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [3H]3-[5-(pyrid-2-ylmethoxy)-3-tert-butylthio-1-benzyl-indol-2-yl]-2,2-dimethylpropionic acid from FLAP in human polymorphonuclear cell membrane
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 599.82, ALogP 8.64, HBA 7, HBD 1, PSA 77.24, QED 0.16
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CCCCCCCCN(C)CCc2c[nH]c3ccccc23)cc2ccccc21
InChIKey: XXJKBGJNJRKFOK-VZRBIBDDSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4C receptor expressed in HEK293 cells assessed as accumulation of cAMP by flash plate adenylyl cyclase activation assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 623.89, ALogP 7.3, HBA 5, HBD 2, PSA 73.37, QED 0.14
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)N3CCS(=O)(=O)CC3)cc2)cc1
InChIKey: WUKAZLUXSULUEP-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane
Measurement: Ki = 0.9333 nM (pChEMBL 9.029999732971191)
Descriptors: MW 462.64, ALogP 2.8, HBA 5, HBD 0, PSA 74.76, QED 0.66
Compound (SMILES): CCOC(=O)CC1C(C(=O)OCC)=C(N)Oc2ccc(-c3ccccc3)cc21
InChIKey: SKRXDYLNZWOTRL-UHFFFAOYSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P04191
Assay: Inhibition of rabbit skeletal muscle microsomes SERCA1a by enzyme-coupled method
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 381.43, ALogP 3.52, HBA 6, HBD 1, PSA 87.85, QED 0.77
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)N3Cc4ccccc4C3)cc2)cc1
InChIKey: BBDRSBPNMMZEST-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 446.62, ALogP 5.08, HBA 3, HBD 0, PSA 40.62, QED 0.53
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)N3CC[C@H](O)C3)cc2)cc1
InChIKey: LJGLUGFCMXPVPW-GCJKJVERSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane
Measurement: Ki = 2.455 nM (pChEMBL 8.609999656677246)
Descriptors: MW 414.57, ALogP 3.14, HBA 4, HBD 1, PSA 60.85, QED 0.79
Compound (SMILES): O=C(NCCC(c1ccccc1)c1ccccc1)c1cccnc1
InChIKey: GDHXZIQAOUBZCC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Displacement of rhodamine-labeled probe from rat soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 316.4, ALogP 4.03, HBA 2, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): O=C(NCCCc1ccccc1)c1cccnc1
InChIKey: DGVNUZBITSWBPL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Displacement of rhodamine-labeled probe from rat soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 240.31, ALogP 2.44, HBA 2, HBD 1, PSA 41.99, QED 0.82
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3C[C@@H](O)CN2CCN(S(C)(=O)=O)CC2)cc2ccccc21
InChIKey: ABRIRNSRFVVIJK-KIHHCIJBSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 559.73, ALogP 1.25, HBA 8, HBD 2, PSA 115.19, QED 0.5
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCCOc2ccc(F)cc2)C[C@@H]1OC
InChIKey: DCSUBABJRXZOMT-IRLDBZIGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: hERG Inhibition Assay: Compounds were solubilised to 100 mM in DMSO before dilution in HBPS to 300 μM. 6-Point concentration-response curves were generated using 3.16-fold serial dilutions from the top test concentration. Procedure: Electrophysiological recordings were made from a Chinese Hamster Ovary cell line stably expressing the full-length hERG potassium channel. Single cell ionic currents were measured in whole-cell patch clamp configuration at room temperature (21-23° C.) using the QPatch HTX platform (Sophion). Intracellular solution contained (mM): 120 KF, 20 KCl, 10 EGTA, 10 HEPES and was buffered to pH 7.3. The extracellular solution (HEPES-buffered physiological saline, HBPS) contained (mM): 145 NaCl, 4 KCl, 2 CaCl2, 1 MgCl2, 10 HEPES, 10 glucose, buffered to pH7.4. Cells were clamped at a holding potential of −80 mV. Cells were stepped to +20 mV for 2 s then −40 mV for 3s before returning to the holding potential. This sweep was repeated 10 times at 10 s intervals. hERG currents were measured from the tail step and referenced to the holding current.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 465.95, ALogP 3.36, HBA 6, HBD 2, PSA 86.05, QED 0.44
Compound (SMILES): O=C(NCCC(c1ccc(F)cc1)c1ccc(F)cc1)c1ccc(OCC(F)(F)F)nc1
InChIKey: WRWGDCFFHDPTMW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 450.41, ALogP 5.25, HBA 3, HBD 1, PSA 51.22, QED 0.48
Compound (SMILES): CN(C)CCC1=C(Cc2ccc(F)cc2)c2ccccc2C1
InChIKey: FRXWLMMHSBOBJK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO Flp-In cells by liquid scintillation counting
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 295.4, ALogP 4.33, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CC(C)n1c(=O)n(C(=O)NCC2CCNCC2)c2ccccc21
InChIKey: RUWYCMFBGAONRV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4C receptor expressed in HEK293 cells assessed as accumulation of cAMP by flash plate adenylyl cyclase activation assay
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 316.41, ALogP 1.94, HBA 5, HBD 2, PSA 68.06, QED 0.91
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)nc1
InChIKey: MKSKFGDWQWVISO-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 377.49, ALogP 3.51, HBA 4, HBD 1, PSA 54.46, QED 0.89
Compound (SMILES): CNC[C@@H](O)[C@H](c1ccccc1)n1c(=O)n(C)c2ccccc21
InChIKey: WFCCOUNTGTUDOI-SJORKVTESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake at human NET expressed in MDCK-Net6 cells by scintillation counting
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 311.39, ALogP 1.51, HBA 5, HBD 2, PSA 59.19, QED 0.75
Compound (SMILES): CNC[C@@H](O)[C@H](c1ccccc1)n1c(=O)n(C(C)C)c2ccccc21
InChIKey: GISYFCKSYSNKHX-MOPGFXCFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake at human NET expressed in MDCK-Net6 cells by scintillation counting
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 339.44, ALogP 2.55, HBA 5, HBD 2, PSA 59.19, QED 0.73
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)c(O)c1
InChIKey: ALGHKWSXJUQNJJ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 392.5, ALogP 3.82, HBA 4, HBD 2, PSA 61.8, QED 0.83
Compound (SMILES): O=C1/C(=N\O)c2c(/C=C/c3ccccc3)cccc2N1Cc1cc(F)cc2c1OCOC2
InChIKey: DDHASJXGNUWZTM-ZLEWNXFRSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by spectrophotometric coupled enzyme assay
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 430.44, ALogP 4.59, HBA 5, HBD 1, PSA 71.36, QED 0.37
Compound (SMILES): Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1
InChIKey: YJFFCVFRQOXTKL-KYJCGIAXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 497.61, ALogP 3.04, HBA 7, HBD 2, PSA 96.3, QED 0.61
Compound (SMILES): Cc1ccc(C2(F)CC2N)cc1
InChIKey: JEBMWAUALYWCIW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAOB
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 165.21, ALogP 1.89, HBA 1, HBD 1, PSA 26.02, QED 0.68
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2C(C)=O)cc1OC
InChIKey: FOIXJKJVLPARQZ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine Xanthine oxidase assessed as decrease in uric acid production preincubated at 293 nM of compound for 5 mins by spectrophotometry
Measurement: IC50 = 83700 nM (pChEMBL 4.079999923706055)
Descriptors: MW 324.38, ALogP 3.4, HBA 4, HBD 0, PSA 51.13, QED 0.87
Compound (SMILES): CC(=O)N1N=C(c2ccc(O)cc2O)CC1c1ccccc1
InChIKey: AZYKUNKWAWEMPI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAOB
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 296.33, ALogP 2.8, HBA 4, HBD 2, PSA 73.13, QED 0.89
Compound (SMILES): COc1ccc(C2=NN(C(C)=O)C(c3ccccc3C)C2)c(OC)c1
InChIKey: HQNYFDPVQJDOFC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAOB
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 338.41, ALogP 3.71, HBA 4, HBD 0, PSA 51.13, QED 0.85
Compound (SMILES): CCOC(=O)C1=C(C)NC(OC)N(CC(=O)c2ccccc2)C1c1ccccc1
InChIKey: IALMGZYMFZDZKC-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Inhibition of MLCK (unknown origin) incubated for 15 mins using [gamma-32P]-ATP by scintillation counting method
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 394.47, ALogP 3.28, HBA 6, HBD 1, PSA 67.87, QED 0.57
Compound (SMILES): Cc1ccc(Cl)cc1N
InChIKey: WRZOMWDJOLIVQP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 141.6, ALogP 2.23, HBA 1, HBD 1, PSA 26.02, QED 0.55
Compound (SMILES): Nc1cc(Cl)c(N)c(Cl)c1
InChIKey: HQCHAOKWWKLXQH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 177.03, ALogP 2.16, HBA 2, HBD 2, PSA 52.04, QED 0.6
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21.Cl
InChIKey: KXEBLAPZMOQCKO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 351.35, ALogP 1.8, HBA 5, HBD 2, PSA 74.57, QED 0.88
Compound (SMILES): O=C1/C(=N\O)c2ccccc2N1Cc1cccc(F)c1
InChIKey: PZXJSFYXEULQHL-VKAVYKQESA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by spectrophotometric coupled enzyme assay
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 270.26, ALogP 2.55, HBA 3, HBD 1, PSA 52.9, QED 0.67
Compound (SMILES): CC(C)CN(CC(=O)N(CC(=O)N(CCCCN)CC(=O)N(CC(=O)N(CCCCn1cc(CNCC(=O)N(CC(=O)N(CCO)CC(=O)N(CC(=O)N(CC(=O)N(CCCCN)CC(=O)N(CC(N)=O)Cc2ccco2)Cc2ccco2)Cc2ccc3c(c2)OCO3)Cc2ccco2)nn1)CC(N)=O)Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2)C(=O)CN(CCCCN)C(=O)CNCc1ccc2c(c1)OCO2
InChIKey: ORZOMMWVWSESPZ-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to histidine tagged KIX domain of CREB-binding protein by fluorescence polarization assay
Measurement: Kd = 72800 nM (pChEMBL 4.139999866485596)
Descriptors: MW 2058.28
Compound (SMILES): O=C1/C(=N\O)c2ccccc2N1Cc1ccc([N+](=O)[O-])cc1
InChIKey: YRLZAQUYZPEXMR-PEZBUJJGSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by spectrophotometric coupled enzyme assay
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 297.27, ALogP 2.32, HBA 5, HBD 1, PSA 96.04, QED 0.53
Compound (SMILES): Cc1ccc2c(c1)/C(=N/O)C(=O)N2Cc1ccccc1
InChIKey: OWJNQMBMCSDMPO-ICFOKQHNSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by spectrophotometric coupled enzyme assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 266.3, ALogP 2.72, HBA 3, HBD 1, PSA 52.9, QED 0.67
Compound (SMILES): COc1ccccc1C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)c1ccccc1OC
InChIKey: JGWXLFDIBMKOBZ-CNXCYTMISA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease by fluorescence microplate assay
Measurement: IC50 = 1313 nM (pChEMBL 5.880000114440918)
Descriptors: MW 500.64, ALogP 3.41, HBA 6, HBD 4, PSA 117.12, QED 0.33
Compound (SMILES): O=C(CC1CCCCC1)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)CC1CCCCC1
InChIKey: UEAOAICLIHDGOO-XITCCLNHSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease by fluorescence microplate assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 548.77, ALogP 5.1, HBA 4, HBD 4, PSA 98.66, QED 0.28
Compound (SMILES): O=C1/C(=N\O)c2cc(Cl)ccc2N1Cc1cc(F)cc2c1OCOC2
InChIKey: WGRJRRSLWPQGGR-HKWRFOASSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by spectrophotometric coupled enzyme assay
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 362.74, ALogP 3.07, HBA 5, HBD 1, PSA 71.36, QED 0.66
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1Cl)c1ccc2c(c1)OCCO2
InChIKey: SUPRDXRBKFNKHZ-DSOCELCXSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease by fluorescence microplate assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 619.09, ALogP 4.35, HBA 6, HBD 4, PSA 117.12, QED 0.2
Compound (SMILES): COc1ccc2c(c1)N(Cc1cc(F)cc3c1OCOC3)C(=O)/C2=N\O
InChIKey: HSVXGLULRFBTRE-SILNSSARSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by spectrophotometric coupled enzyme assay
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 358.33, ALogP 2.43, HBA 6, HBD 1, PSA 80.59, QED 0.67