lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)nc1n2C[C@H](N)[C@@H](c2cc(F)c(F)cc2F)C1.O=C(O)C(F)(F)F
InChIKey: MAWFFLASSRQDMA-KKJWGQAZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 409.43, ALogP 2.91, HBA 5, HBD 1, PSA 77.98, QED 0.68
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)cc1OCC(O)CO
InChIKey: MMVYJGYLHCYZFK-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human microsomes assessed as conversion of [14C]stearate to [14C]oleate after 60 mins
Measurement: IC50 > 9999 nM (pChEMBL 5)
Descriptors: MW 482.48, ALogP 3.75, HBA 7, HBD 3, PSA 100.91, QED 0.43
Compound (SMILES): O=C(N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1)NS(=O)(=O)c1ccccc1
InChIKey: MCPUMUXGLDOLFP-HXUWFJFHSA-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 427.5, ALogP 3.24, HBA 4, HBD 2, PSA 78.51, QED 0.66
Compound (SMILES): N#Cc1cccc(CNCc2cc(=O)c3c(O)c(O)ccc3o2)c1
InChIKey: SJTMNPKKSBGJOA-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 322.32, ALogP 2.37, HBA 6, HBD 3, PSA 106.49, QED 0.64
Compound (SMILES): c1ccc2c(c1)ccn2CCCCCn1ccc2ccccc21
InChIKey: YYJZJNRCWKBQFQ-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 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 302.42, ALogP 5.47, HBA 2, HBD 0, PSA 9.86, QED 0.42
Compound (SMILES): O=C(C=C1CCN(C(=O)c2ccccc2)CC1)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1
InChIKey: UVLJMOWGODVTHE-HHHXNRCGSA-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 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 471.58, ALogP 4.53, HBA 3, HBD 1, PSA 52.65, QED 0.56
Compound (SMILES): COc1ccc([C@@H](C)N[C@@H]2CC[C@@H](C(=O)C3CCC(c4ccccc4)(c4nnc(C)s4)CC3)C(C)(C)C2)cc1
InChIKey: YKBYRDMBJORZED-JIBABVKTSA-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 545.79, ALogP 7.45, HBA 6, HBD 1, PSA 64.11, QED 0.32
Compound (SMILES): Cc1c(Cc2ccc3ccccc3n2)c2cc(F)ccc2n1CC(=O)O
InChIKey: FATGTHLOZSXOBC-UHFFFAOYSA-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 348.38, ALogP 4.31, HBA 3, HBD 1, PSA 55.12, QED 0.6
Compound (SMILES): COc1ccc(C(=O)N2CCC(=CC(=O)N[C@@H]3CCN(Cc4ccc5cc(F)ccc5c4)C3)CC2)cc1OC
InChIKey: YKGYCRCKDMNYMC-HHHXNRCGSA-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 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 531.63, ALogP 4.55, HBA 5, HBD 1, PSA 71.11, QED 0.45
Compound (SMILES): COc1ccc([C@@H](C)N[C@@H]2CC[C@@H](C(=O)C3CCC(c4ccccc4)(N(C)C(C)=O)CC3)C(C)(C)C2)cc1
InChIKey: JASFWVIOOFYYRD-FWZXWOTPSA-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 518.74, ALogP 6.67, HBA 4, HBD 1, PSA 58.64, QED 0.42
Compound (SMILES): COc1ccc([C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(c4ccccc4)(N4CCCCC4=O)CC3)C(C)(C)C2)cc1
InChIKey: HLGRHYKMFNEQSC-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 6.07, HBA 4, HBD 1, PSA 61.88, QED 0.46
Compound (SMILES): CN([C@@H]1CCC2=C(C1)C1C=CC=CC1N2CC(=O)O)S(=O)(=O)c1ccc(F)cc1
InChIKey: DQHOYVVIVFHEBF-LSJNQWAISA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human prostaglandin D2 receptor
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 418.49, ALogP 2.76, HBA 4, HBD 1, PSA 77.92, QED 0.8
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)NCc2ccc(F)cc2)cc1)c1cc(O)c(O)c(O)c1
InChIKey: YCTVAXHLBWQLLM-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 strand transfer activity by 32P-labelled assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 432.43, ALogP 2.67, HBA 6, HBD 5, PSA 135.96, QED 0.38
Compound (SMILES): COc1ccc([C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(c4ccccc4)(N4CCCCC4)CC3)C(C)(C)C2)cc1
InChIKey: KDSKMRMZRYWAIM-KHMDJKJYSA-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 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 531.79, ALogP 6.54, HBA 4, HBD 1, PSA 44.81, QED 0.44
Compound (SMILES): CCN1CCc2c(C)c(NS(C)(=O)=O)c(C)c(NC(=O)C(C)(C)C)c21
InChIKey: VUWPQSKZGDOIAI-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 367.52, ALogP 3.04, HBA 4, HBD 2, PSA 78.51, QED 0.86
Compound (SMILES): COc1ccc([C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(C(=O)N4CCCC4)(c4ccccc4)CC3)C(C)(C)C2)cc1
InChIKey: RMJYPZJDYDKLTB-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): COc1ccc([C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(C(=O)N(C)C)(c4ccccc4)CC3)C(C)(C)C2)cc1
InChIKey: AKSPVPSPCDRFDG-RJRADHEHSA-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 519.73, ALogP 5.19, HBA 4, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): O=C(c1ccccc1Cl)N(CC1CCC1)[C@H]1CCNC1
InChIKey: VQXNEYZVHJNUFJ-ZDUSSCGKSA-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 292.81, ALogP 2.94, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): C[C@@H]1CNc2c(sc3ccc4oc(-c5ccccc5)cc4c23)C(=O)N1
InChIKey: HJSVRZBFKFCGAZ-LLVKDONJSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 348.43, ALogP 4.86, HBA 4, HBD 2, PSA 54.27, QED 0.52
Compound (SMILES): O=C(C=C1CCN(C(=O)c2ccc(Cl)cc2O)CC1)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1
InChIKey: ADGYFBWBQIOUQC-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 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 522.02, ALogP 4.89, HBA 4, HBD 2, PSA 72.88, QED 0.47
Compound (SMILES): COc1ccc(C(=O)N2CCCC(c3ccccc3)CC2)cc1
InChIKey: SLZXHOMMTNEABC-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 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 309.41, ALogP 4.11, HBA 2, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)c(F)c2)cc1)c1cc(O)c(O)c(O)c1
InChIKey: FTOBXSMPDATVNH-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 436.39, ALogP 3.13, HBA 6, HBD 5, PSA 135.96, QED 0.39
Compound (SMILES): CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)/C(=C/c5cnc(-c6ccccn6)nc5)C[C@H]4[C@@H]3CC[C@@H]12
InChIKey: HZQDSHRIMNNMCZ-UYFXKNMZSA-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 = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 470.62, ALogP 4.53, HBA 5, HBD 1, PSA 79.21, QED 0.7
Compound (SMILES): CCCCCCCCN1CCc2c(C)c(CC(=O)O)c(C)c(NC(=O)C(C)(C)C)c21.O=S(=O)(O)O
InChIKey: PAXYOTBBFFQQTI-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 416.61, ALogP 5.64, HBA 3, HBD 2, PSA 69.64, QED 0.48
Compound (SMILES): CSc1ccccc1C(=O)N(C1CCC1)[C@H]1CCNC1
InChIKey: VLCYASXBDSCXJI-ZDUSSCGKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 290.43, ALogP 2.77, HBA 3, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): COc1cccc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)c1
InChIKey: IKAZZNSWVQMULP-GFCCVEGCSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 389.48, ALogP 4.67, HBA 5, HBD 2, PSA 63.25, QED 0.52
Compound (SMILES): O=C1CN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)c2cc(Cl)ccc2N1
InChIKey: ZKYPHXHCCRMVIA-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 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 391.66, ALogP 3.79, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CC=C(c3ccccc3)CCC2)cc1
InChIKey: RUBNEOXAMIOXMS-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 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 327.45, ALogP 3.86, HBA 2, HBD 0, PSA 37.38, QED 0.86
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc(O)c(O)c1
InChIKey: YMBPGRMJUFGZHN-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 strand transfer activity by 32P-labelled assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 384.41, ALogP 3.15, HBA 5, HBD 4, PSA 115.73, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: XXBBFGDBZZOHSX-NTUHNPAUSA-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 strand transfer activity by 32P-labelled assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 410.45, ALogP 3.55, HBA 5, HBD 4, PSA 115.73, QED 0.37
Compound (SMILES): O=C(O)/C=C(/CCc1ccc(Br)cc1)c1ccccc1
InChIKey: DGRBMVHCLJTNMG-QINSGFPZSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Binding affinity to PDK1 (50 to 359) by isothermal titration calorimetry
Measurement: Kd = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 331.21, ALogP 4.55, HBA 1, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): Cc1c(C2CC2)nc2ccc(NC(=O)c3ncc(-c4ccc(F)nc4)cn3)cn12
InChIKey: PEVFBZDBXNHDKV-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 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 388.41, ALogP 3.76, HBA 6, HBD 1, PSA 85.07, QED 0.54
Compound (SMILES): Cc1c(C2CC2)nc2ccc(NC(=O)c3ccc(-c4ccc(F)nc4)cn3)cn12
InChIKey: TYYOEFUWCQRJKI-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 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 387.42, ALogP 4.37, HBA 5, HBD 1, PSA 72.18, QED 0.53
Compound (SMILES): O=C(c1ccccc1C(F)(F)F)N(CC1CC1)[C@H]1CCNC1
InChIKey: NQUQUDJZIDCEFJ-LBPRGKRZSA-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 312.34, ALogP 2.92, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2n1S(=O)(=O)c1ccc(F)cc1
InChIKey: JYHMROFAFBXFJK-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 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 326.74, ALogP 2.36, HBA 4, HBD 1, PSA 71.93, QED 0.79
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CC=C(c3ccccc3)CCC2)cc1
InChIKey: NFTCNPYILCTXCO-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 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 369.53, ALogP 4.85, HBA 2, HBD 0, PSA 37.38, QED 0.78
Compound (SMILES): CCc1ccc(S(=O)(=O)N2CCCC(O)(c3ccccc3)CC2)cc1
InChIKey: BUVJJRPTSWXSAA-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 = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 359.49, ALogP 3.31, HBA 3, HBD 1, PSA 57.61, QED 0.91
Compound (SMILES): CC(=O)Oc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc(OC(C)=O)c1OC(C)=O
InChIKey: FYXZLOHZHPLDJU-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 strand transfer activity by 32P-labelled assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 526.52, ALogP 3.52, HBA 9, HBD 2, PSA 154.17, QED 0.33
Compound (SMILES): CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: ISBSSBGEYIBVTO-TYKWNDPBSA-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 = 41686.94 nM (pChEMBL 4.380000114440918)
Descriptors: MW 418.66, ALogP 5.47, HBA 3, HBD 3, PSA 60.69, QED 0.52
Compound (SMILES): CCCN1CCc2c(C)cc(C)c(NC(=O)C(C)(C)C)c21
InChIKey: GXENHDBVFKYBRZ-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 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 288.44, ALogP 4.06, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): O=C1CN(S(=O)(=O)c2ccc(F)cc2)c2cc(Cl)ccc2N1
InChIKey: LLDHONXZFAQQEH-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 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 340.76, ALogP 2.63, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): N#Cc1cccc(S(=O)(=O)n2c(=O)[nH]c3ccc(Cl)cc32)c1
InChIKey: XWLKTUZBARSUCP-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 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 333.76, ALogP 2.09, HBA 5, HBD 1, PSA 95.72, QED 0.78
Compound (SMILES): COC1CCCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIKey: XPMSNNNCHQEDRB-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 325.47, ALogP 3.17, HBA 3, HBD 0, PSA 46.61, QED 0.86
Compound (SMILES): Clc1ccc(-c2sc(CNC3CCCC3)nc2-c2ccc(Cl)cc2Cl)cc1
InChIKey: DLKTWVMWTIYSQJ-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 437.82, ALogP 7.47, HBA 3, HBD 1, PSA 24.92, QED 0.45
Compound (SMILES): O=C(O)/C=C(/CCc1ccc2ccccc2c1)c1ccccc1
InChIKey: CVLLXCXRSFOZMV-HKWRFOASSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Binding affinity to PDK1 (50 to 359) by isothermal titration calorimetry
Measurement: Kd = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 302.37, ALogP 4.94, HBA 1, HBD 1, PSA 37.3, QED 0.68
Compound (SMILES): COC1(C)CCCN(S(=O)(=O)c2ccc(C(C)(C)O)cc2)CC1
InChIKey: HUYFCLIOUPPGDS-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 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 341.47, ALogP 2.49, HBA 4, HBD 1, PSA 66.84, QED 0.91
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-XCTRBCSVSA-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 = 9549.93 nM (pChEMBL 5.019999980926514)
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)c1ccccc1F
InChIKey: WNBKWJAHPXPPPM-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 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 514.52, ALogP 5.34, HBA 5, HBD 2, PSA 70.39, QED 0.31
Compound (SMILES): Cc1c(CNC2CCCC2)nnn1-c1ccc(F)c(F)c1
InChIKey: CLESYYRJXQSKDI-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 292.33, ALogP 2.89, HBA 4, HBD 1, PSA 42.74, QED 0.94
Compound (SMILES): Cc1c2c(c(NC(=O)C(C)(C)C)c(C)c1NS(C)(=O)=O)N(CC1CC1)CC2
InChIKey: JTOFAJKSDOSNHT-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 393.55, ALogP 3.43, HBA 4, HBD 2, PSA 78.51, QED 0.8
Compound (SMILES): O=C(C1CCC1)N(Cc1ccccc1C(F)(F)F)[C@H]1CCNC1
InChIKey: DTBBOFHJHSCSAN-AWEZNQCLSA-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 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 326.36, ALogP 3.2, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): NC(=O)c1ccccc1Nc1ccccc1
InChIKey: JKWQUMKCVDUICQ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 by fluorimetric analysis
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 212.25, ALogP 2.53, HBA 2, HBD 2, PSA 55.12, QED 0.82
Compound (SMILES): COC(=O)C(C)(C)Oc1cccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c12
InChIKey: DMMXGBRKSOTFSC-MHZLTWQESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 622.7, ALogP 5.38, HBA 8, HBD 3, PSA 161.24, QED 0.19
Compound (SMILES): Cc1c(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)cc2)oc2cccc(N)c12
InChIKey: RVXGDNRYPJLPKA-DEOSSOPVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 521.6, ALogP 4.63, HBA 6, HBD 4, PSA 151.73, QED 0.25
Compound (SMILES): CCN(CC(O)(CNc1cccc2c1cnn2-c1ccc(F)cc1)C(F)(F)F)C(=O)c1ccccc1Cl
InChIKey: HRFKPFGACADFTC-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 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 534.94, ALogP 5.69, HBA 5, HBD 2, PSA 70.39, QED 0.29
Compound (SMILES): Cc1ccc(-n2c(-c3ncccc3Cl)nc(CNC3CCCC3)c2C(C)C)cn1
InChIKey: BOWSGWFJDZSKQS-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 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 409.96, ALogP 5.45, HBA 5, HBD 1, PSA 55.63, QED 0.59
Compound (SMILES): Cc1ccc(-n2c(-c3ncccc3Cl)nc(CN[C@H]3CC[C@@H](F)C3)c2C(C)C)cn1
InChIKey: QDXKTBFIOVZINL-SJORKVTESA-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 427.96, ALogP 5.39, HBA 5, HBD 1, PSA 55.63, QED 0.57
Compound (SMILES): CCCCN1CCc2c(C)c(NS(C)(=O)=O)c(C)c(NC(=O)C(C)C)c21
InChIKey: NZNKKVAKWFXYMP-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 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 381.54, ALogP 3.43, HBA 4, HBD 2, PSA 78.51, QED 0.76
Compound (SMILES): NC(=O)c1ccccc1Nc1cccc(CO)c1
InChIKey: AUSGHKHOFYDADP-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 242.28, ALogP 2.02, HBA 3, HBD 3, PSA 75.35, QED 0.77
Compound (SMILES): c1ccc(CN(c2ccc3[nH]ncc3c2)C2CCNCC2)cc1
InChIKey: KYMPTONVLFUIMS-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 306.41, ALogP 3.32, HBA 3, HBD 2, PSA 43.95, QED 0.78
Compound (SMILES): CC(c1ccccc1)N(c1ccc2[nH]ccc2c1)C1CCNCC1
InChIKey: CBKZFNTYOMFOLF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 319.45, ALogP 4.49, HBA 2, HBD 2, PSA 31.06, QED 0.74
Compound (SMILES): CC(=O)Nc1ccc([C@@H](O)CNCCc2ccc(-c3ccc(C(=O)NS(C)(=O)=O)c(OC4CCCCC4)c3)cc2)cn1
InChIKey: NPMHCLUKCHOBFR-NDEPHWFRSA-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 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 594.73, ALogP 3.97, HBA 8, HBD 4, PSA 146.72, QED 0.23
Compound (SMILES): CCCCN1CCc2c(C)c(NS(C)(=O)=O)c(C)c(NC(=O)C(C)(C)CC)c21
InChIKey: PZHNERORVRBLLF-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 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 409.6, ALogP 4.21, HBA 4, HBD 2, PSA 78.51, QED 0.67
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(-c2cn[nH]c2)c1)NC(=O)c1ccccc1
InChIKey: LHNTYJBNWWBALU-IBGZPJMESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 373.42, ALogP 2.06, HBA 4, HBD 3, PSA 110.67, QED 0.55
Compound (SMILES): COc1ccc2sc3c(c2c1)NC[C@@H](CN(C)Cc1ccccc1)NC3=O
InChIKey: DJUGDBUCNZFFNS-HNNXBMFYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 381.5, ALogP 3.57, HBA 5, HBD 2, PSA 53.6, QED 0.71
Compound (SMILES): COc1cccc(COc2ccc3sc4c(c3c2)NC[C@@H](C)NC4=O)c1
InChIKey: URPBNNONUNUVHW-GFCCVEGCSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 368.46, ALogP 4.03, HBA 5, HBD 2, PSA 59.59, QED 0.73
Compound (SMILES): Cc1c(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)cc2)oc2cccc(NS(C)(=O)=O)c12
InChIKey: FSIUHCOQNBURSE-VWLOTQADSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 599.69, ALogP 4.42, HBA 7, HBD 4, PSA 171.88, QED 0.21
Compound (SMILES): Cc1ccc2[nH]cc(C(=O)C(=O)N3CCc4ccccc43)c2c1
InChIKey: MATLTILJQXAUTC-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 = 41500 nM (pChEMBL 4.380000114440918)
Descriptors: MW 304.35, ALogP 3.25, HBA 2, HBD 1, PSA 53.17, QED 0.58
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)c1nc2ccccc2[nH]1
InChIKey: RZICAEFRILRWER-NAYUSWPISA-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 = 0.457 nM (pChEMBL 9.34000015258789)
Descriptors: MW 587.68, ALogP 3.7, HBA 6, HBD 4, PSA 141.41, QED 0.19
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)c1nc2ccccc2[nH]1
InChIKey: GWTTXLQUCWNILJ-FMYROPPKSA-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 = 0.065 nM (pChEMBL 10.1899995803833)
Descriptors: MW 669.74, ALogP 2.16, HBA 9, HBD 7, PSA 232.46, QED 0.03
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2[nH]1
InChIKey: GUWAGEJINYNLRX-FMYROPPKSA-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 = 0.138 nM (pChEMBL 9.859999656677246)
Descriptors: MW 624.75, ALogP 2.34, HBA 7, HBD 7, PSA 203.31, QED 0.06
Compound (SMILES): CCC(CC)n1c(CNC2CCCC2)nc(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: NDWHYFJYVYBEIV-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 490.91, ALogP 8.57, HBA 3, HBD 1, PSA 29.85, QED 0.34
Compound (SMILES): CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3cccc(N)c3)cc2)ccc1C(=O)NS(C)(=O)=O
InChIKey: GKJRPWPPZIETKU-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 511.64, ALogP 3.28, HBA 7, HBD 4, PSA 130.75, QED 0.23
Compound (SMILES): Cn1nc(N)c2cc(C#N)c(N)nc21
InChIKey: UADYXCCWXCCSER-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 188.19, ALogP 0, HBA 6, HBD 2, PSA 106.54, QED 0.6
Compound (SMILES): CC(=O)Nc1nn(C)c2nc(N)c(C#N)cc12
InChIKey: FLSMYTMROULWFM-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 230.23, ALogP 0.38, HBA 6, HBD 2, PSA 109.62, QED 0.74
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(-c2nnco2)c1)NC(=O)c1ccccc1
InChIKey: ZRKTXOUQLJMAQT-KRWDZBQOSA-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 375.39, ALogP 1.72, HBA 6, HBD 2, PSA 120.91, QED 0.61
Compound (SMILES): COCCOc1ccc2sc3c(c2c1)NC[C@@H](C)NC3=O
InChIKey: KCXYHUJEGPMBKM-SECBINFHSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 306.39, ALogP 2.47, HBA 5, HBD 2, PSA 59.59, QED 0.85
Compound (SMILES): CC(C)COc1ccc2sc3c(c2c1)NC[C@@H](C)NC3=O
InChIKey: JJQNDXCUJRPPDT-SNVBAGLBSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 304.42, ALogP 3.48, HBA 4, HBD 2, PSA 50.36, QED 0.91
Compound (SMILES): COCCCc1cccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c12
InChIKey: HESIRWKKCVPIEN-NDEPHWFRSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 578.69, ALogP 5.63, HBA 6, HBD 3, PSA 134.94, QED 0.19
Compound (SMILES): N#Cc1ccc(CN(c2ccc3[nH]ccc3c2)C2CCNCC2)cc1
InChIKey: FJFCTBPGJGVZBJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 330.44, ALogP 3.8, HBA 3, HBD 2, PSA 54.85, QED 0.76
Compound (SMILES): CC(=O)Nc1nc2nn(-c3ccccc3)c(NC(C)=O)c2cc1C#N
InChIKey: ASHKDGWGEMYKIM-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 334.34, ALogP 2.21, HBA 6, HBD 2, PSA 112.7, QED 0.76
Compound (SMILES): O=C(N[C@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1)c1ccccc1-c1ccccc1
InChIKey: FGPQEWJLDPWKKV-VWLOTQADSA-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 424.52, ALogP 5.65, HBA 2, HBD 1, PSA 32.34, QED 0.45
Compound (SMILES): CC#Cc1cccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c12
InChIKey: PXHGETTXNHZYEU-MHZLTWQESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 544.63, ALogP 5.42, HBA 5, HBD 3, PSA 125.71, QED 0.25
Compound (SMILES): Cc1c(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)cc2)oc2cccc(-c3ccccc3)c12
InChIKey: JENVXNLJMJTTNA-PMERELPUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 582.68, ALogP 6.72, HBA 5, HBD 3, PSA 125.71, QED 0.18
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4c(C#N)cccc4o3)cn2)cc1)C(=O)O
InChIKey: XDMVXFHJJTUNSB-DEOSSOPVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 518.55, ALogP 4.01, HBA 7, HBD 3, PSA 162.39, QED 0.32
Compound (SMILES): O=C(/C=C/c1ccccc1)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1
InChIKey: DXMGONNADLQMGE-GULCCPCXSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 374.46, ALogP 4.38, HBA 2, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): O=S(=O)(Oc1ccc(Cn2ccnc2)cc1)c1ccc(F)cc1
InChIKey: GSMBUZIIESWCBC-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 = 15930 nM (pChEMBL 4.800000190734863)
Descriptors: MW 332.36, ALogP 2.84, HBA 5, HBD 0, PSA 61.19, QED 0.67
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CCCCCCCCN2C(=O)c3ccccc3C2=O)cc2ccccc21
InChIKey: GGRRKTMSURXTIF-OUOZDZGXSA-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 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 596.77, ALogP 5.94, HBA 6, HBD 1, PSA 91.72, QED 0.21
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCS(=O)(=O)O)CC1
InChIKey: PTWAQDHDQATUSM-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 391.88, ALogP 1.01, HBA 6, HBD 3, PSA 121.96, QED 0.49
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1C/C=C/C[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ZCMCHWGSDARFIP-JGBNWTFRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]Diprenorphine from rat kappa opioid receptor expressed in CHO cells
Measurement: Ki = 9.46 nM (pChEMBL 8.020000457763672)
Descriptors: MW 1357.64
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(-c2ccc(CCN3CCC[C@H]3C)cc2)cc1
InChIKey: CEXJLCPGRGREOU-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 = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 400.59, ALogP 4.41, HBA 3, HBD 0, PSA 40.62, QED 0.66
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)NC(C)(C)CO)cc2)cc1
InChIKey: FDPGOPOKKSRVOC-GOSISDBHSA-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 = 6.918 nM (pChEMBL 8.15999984741211)
Descriptors: MW 416.59, ALogP 3.43, HBA 4, HBD 2, PSA 69.64, QED 0.69
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CCN2CCN(S(C)(=O)=O)CC2)cc2ccccc21
InChIKey: MEVLETXNRMDOKR-NUNAXRQHSA-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 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 529.71, ALogP 1.88, HBA 7, HBD 1, PSA 94.96, QED 0.59
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CCCCCCCCN2CCN(S(C)(=O)=O)CC2)cc2ccccc21
InChIKey: KAOSIRKPPAYQML-PKQPGRETSA-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 613.87, ALogP 4.23, HBA 7, HBD 1, PSA 94.96, QED 0.34
Compound (SMILES): CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(-c3cnccn3)cc2)c2ccc(OCc3ccccn3)cc12
InChIKey: MKZGSAVRRMPMHY-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 580.75, ALogP 7.66, HBA 7, HBD 1, PSA 90.13, QED 0.17
Compound (SMILES): COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccccn5)ccc43)cc2)nn1
InChIKey: VSYWLXSRFUTNAH-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 nM (pChEMBL 8.399999618530273)
Descriptors: MW 610.78, ALogP 7.67, HBA 8, HBD 1, PSA 99.36, QED 0.15
Compound (SMILES): CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3OC(C)=O)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O
InChIKey: LQCLVBQBTUVCEQ-QTFUVMRISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 813.98, ALogP 3.62, HBA 16, HBD 0, PSA 184.19, QED 0.19
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CCCN2CCCCC2)cc2ccccc21
InChIKey: FWPLUVHDRWZXEC-BKFWDETESA-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 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 464.65, ALogP 4.18, HBA 5, HBD 1, PSA 57.58, QED 0.67
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-UEQSERJNSA-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 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 559.73, ALogP 1.25, HBA 8, HBD 2, PSA 115.19, QED 0.5
Compound (SMILES): CCOC(=O)CC1C(C(=O)OCC)=C(N)Oc2ccc(-c3cc(OC)cc(OC)c3)cc21
InChIKey: YCQHMLQVIFMCCE-UHFFFAOYSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P04191
Assay: Inhibition of rabbit skeletal muscle microsomes SERCA1a
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 441.48, ALogP 3.53, HBA 8, HBD 1, PSA 106.31, QED 0.62
Compound (SMILES): CN(C)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1
InChIKey: ASXAUJYQXWWWIL-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 = 10 nM (pChEMBL 8)
Descriptors: MW 348.45, ALogP 3.33, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCNCC1
InChIKey: RUQHFNWNPDBISK-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 283.76, ALogP 1.41, HBA 4, HBD 3, PSA 76.38, QED 0.73
Compound (SMILES): O=C(O)CCCc1nc(-c2cnc3n(c2=O)CCS3)no1
InChIKey: IGDNZDPCHBJZSV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR2 from Sprague-Dawley albino rat lens extract by spectrophotometrically
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 308.32, ALogP 0.81, HBA 8, HBD 1, PSA 111.11, QED 0.81
Compound (SMILES): CC(C)n1nc(C(=O)NCC2CCNCC2)c2ccccc21
InChIKey: CRKKBLJOBGERJR-UHFFFAOYSA-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 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 300.41, ALogP 2.35, HBA 4, HBD 2, PSA 58.95, QED 0.91
Compound (SMILES): N#CC(C#N)=CNc1ccc(S(=O)(=O)c2ccc(NC=C(C#N)C#N)cc2)cc1
InChIKey: LRFUTSCEJUGDJT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR2 from Sprague-Dawley albino rat lens extract by spectrophotometrically
Measurement: IC50 = 52710 nM (pChEMBL 4.28000020980835)
Descriptors: MW 400.42, ALogP 3.21, HBA 8, HBD 2, PSA 153.36, QED 0.7
Compound (SMILES): CCCCCCCCN1[C@@H]2CC[C@H]1C[C@@H](NC(=O)c1cc3ccccc3n(C(C)C)c1=O)C2
InChIKey: FDCSZGHUIJNPBB-BKFWDETESA-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 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 451.66, ALogP 5.67, HBA 4, HBD 1, PSA 54.34, QED 0.47
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)c(F)c1
InChIKey: PLQNYRUXMGGNNC-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 394.49, ALogP 4.25, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCCCO)CC1
InChIKey: ZBZJLGMKLRNCSZ-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 369.89, ALogP 2.29, HBA 5, HBD 3, PSA 87.82, QED 0.48
Compound (SMILES): CCn1c(=O)n([C@@H](c2ccccc2)[C@H](O)CNC)c2cc(F)ccc21
InChIKey: DBNIRDAYCJINLF-MSOLQXFVSA-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 = 36.7 nM (pChEMBL 7.429999828338623)
Descriptors: MW 343.4, ALogP 2.13, HBA 5, HBD 2, PSA 59.19, QED 0.72
Compound (SMILES): CCn1c(=O)n([C@@H](c2ccccc2)[C@H](O)CNC)c2c(F)cccc21
InChIKey: AJLUMLBNDXXSIW-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 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 343.4, ALogP 2.13, HBA 5, HBD 2, PSA 59.19, QED 0.72
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)N1CCN(Cc2ccc(F)cc2)CC1
InChIKey: RMDYFILMTQCLCQ-JXMROGBWSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at PAR1 expressed in CHO cells assessed as inhibition of SFLLR-NH2-induced calcium release by FLIPR assay
Measurement: Kd = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 358.84, ALogP 3.84, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): CN(C)C(=O)O[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: IUEIIGPXPHNOQO-ITKJHBIQSA-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 = 1.85 nM (pChEMBL 8.729999542236328)
Descriptors: MW 414.5, ALogP 2.02, HBA 6, HBD 2, PSA 82.47, QED 0.79
Compound (SMILES): Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1
InChIKey: RGWHQCVHVJXOKC-SHYZEUOFSA-N
Target: DNA polymerase subunit gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54098
Assay: Binding affinity to human DNA polymerase gamma assessed as dissociation constant
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 467.16, ALogP -1.18, HBA 12, HBD 6, PSA 250.19, QED 0.25