lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)c1ccccc1
InChIKey: XZTIPEJXNTWQCR-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P02829
Assay: Inhibition of yeast Hsp90 ATPase activity by ATPase assay using malachite green colorimetric method
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 415.47, ALogP 4.64, HBA 7, HBD 0, PSA 66.24, QED 0.34
Compound (SMILES): Cc1ccccc1S(=O)(=O)N[C@H](CNC(=O)c1ccccc1)C(=O)O
InChIKey: JKRKRNOFMMVKFF-CQSZACIVSA-N
Target: Integrin alpha-V (SINGLE PROTEIN), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibrinogen binding to alphavbeta3 integrin
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 362.41, ALogP 1.16, HBA 4, HBD 3, PSA 112.57, QED 0.68
Compound (SMILES): CN(C[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C(=O)C(C)(C)C
InChIKey: LJFJRWMOMVPQNG-CABCVRRESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes by mass spectrometry
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 413.48, ALogP 2.86, HBA 3, HBD 1, PSA 66.64, QED 0.73
Compound (SMILES): O=C(NC[C@@H](NS(=O)(=O)c1cccc(Cl)c1Cl)C(=O)O)c1ccccc1
InChIKey: SZPMPHVFAYJDEX-GFCCVEGCSA-N
Target: Integrin alpha-V (SINGLE PROTEIN), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibrinogen binding to alphavbeta3 integrin
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 417.27, ALogP 2.15, HBA 4, HBD 3, PSA 112.57, QED 0.64
Compound (SMILES): CC(CC(=O)c1ccc2c(c1)OCCO2)c1ccccc1
InChIKey: JEPMPPZEWSYCGJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]E-3-(2-chloro-8-methylquinolin-3-yl)-1-(thiophen-2-yl)prop-2-en-1-one from mGluR1 in rat cerebellar membrane after 14 to 16 hrs by scintillation counting
Measurement: Ki = 36160 nM (pChEMBL 4.440000057220459)
Descriptors: MW 282.34, ALogP 3.83, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): CCCc1ccc(C(=O)N2CCN(c3cc(Oc4ccc(CC(C)(Oc5ccccc5)C(=O)O)cc4)nc(N)n3)CC2)cc1
InChIKey: DKQQDZJONQWLFF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in U2OS cells by luciferase transactivation assay
Measurement: EC50 >= 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 595.7, ALogP 5.23, HBA 8, HBD 2, PSA 131.11, QED 0.24
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)cc1OCC(=O)O
InChIKey: WGVYKIOLUMGKMZ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse microsomes assessed as conversion of [14C]stearate to [14C]oleate after 60 mins
Measurement: IC50 > 9999 nM (pChEMBL 5)
Descriptors: MW 466.44, ALogP 4.48, HBA 6, HBD 2, PSA 97.75, QED 0.51
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)cc1OCCCO
InChIKey: JDSQJXJTJADCSW-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 466.48, ALogP 4.77, HBA 6, HBD 2, PSA 80.68, QED 0.44
Compound (SMILES): COc1ccc([C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(c4ccccc4)(c4ccc(OC)nc4)CC3)C(C)(C)C2)cc1
InChIKey: ZMLLGYNPXKUHEX-ICTSCBFQSA-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 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 555.76, ALogP 6.55, HBA 5, HBD 1, PSA 63.69, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)Oc2ccc(Cn3ccnc3)cc2)cc1
InChIKey: KJQOBFSQGDEABN-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 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 344.39, ALogP 2.71, HBA 6, HBD 0, PSA 70.42, QED 0.64
Compound (SMILES): O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(OCc3cccc(Cl)c3)cc(O)c12
InChIKey: BIVPHUOIFUDUSK-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 426.81, ALogP 4.51, HBA 7, HBD 4, PSA 120.36, QED 0.35
Compound (SMILES): N#Cc1cccc(COc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)c1
InChIKey: JBMZSOUKPAAEJU-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 = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 417.37, ALogP 3.73, HBA 8, HBD 4, PSA 144.15, QED 0.37
Compound (SMILES): COc1ccc([C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(c4ccccc4)(c4nnco4)CC3)C(C)(C)C2)cc1
InChIKey: UBYUNVBXEJWFMM-JBBQQGGESA-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 516.69, ALogP 5.53, HBA 6, HBD 1, PSA 80.49, QED 0.44
Compound (SMILES): CCc1c(C2CC2)nc2ccc(NC(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)cn12
InChIKey: VRRHMLXYDKDLGS-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 449.48, ALogP 6.71, HBA 3, HBD 1, PSA 46.4, QED 0.37
Compound (SMILES): O=c1c(O)c(-c2ccc3c(c2)OCO3)oc2cc(OCc3ccc(Cl)cc3)cc(O)c12
InChIKey: ZUVXTKFHFLXGGB-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): N#Cc1cccc(COc2cc(O)c3c(=O)c(O)c(-c4ccc5c(c4)OCO5)oc3c2)c1
InChIKey: HUDLJTDCXGYOKM-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 = 42900 nM (pChEMBL 4.369999885559082)
Descriptors: MW 429.38, ALogP 4.05, HBA 8, HBD 2, PSA 122.15, QED 0.5
Compound (SMILES): O=C(C=C1CCN(C(=O)c2ccccc2O)CC1)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1
InChIKey: TVBOHVNCFNQWSW-RUZDIDTESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 487.58, ALogP 4.24, HBA 4, HBD 2, PSA 72.88, QED 0.53
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cc(O)c(O)c(O)c3)cc2)cc1C
InChIKey: GMGHNZMCRJINGZ-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 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 428.47, ALogP 3.47, HBA 6, HBD 5, PSA 135.96, QED 0.39
Compound (SMILES): COc1ccc([C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(c4ccccc4)(N4CCCNC4=O)CC3)C(C)(C)C2)cc1
InChIKey: PHQRACHZVVVZIB-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 546.76, ALogP 5.47, HBA 4, HBD 2, PSA 73.91, QED 0.48
Compound (SMILES): Cc1c(C2CC2)nc2ccc(NC(=O)c3ccc(-c4ccccn4)cc3)cn12
InChIKey: XOXAHSCHXCKXER-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 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 368.44, ALogP 4.83, HBA 4, HBD 1, PSA 59.29, QED 0.56
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)Nc3ccc4nc(C5CC5)c(C)n4c3)cc2)nc1
InChIKey: MWHABOQEMAKNFX-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 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 382.47, ALogP 5.14, HBA 4, HBD 1, PSA 59.29, QED 0.53
Compound (SMILES): Cc1ccccc1C(=O)N(CC1CCC1)[C@H]1CCNC1
InChIKey: HKMZTVMDWMICAE-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 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 272.39, ALogP 2.6, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): COc1ccc(O)c(C(=O)N2CCC(=CC(=O)N[C@@H]3CCN(Cc4ccc5cc(F)ccc5c4)C3)CC2)c1
InChIKey: ZNFBEAQCHXSVEN-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 517.6, ALogP 4.25, HBA 5, HBD 2, PSA 82.11, QED 0.48
Compound (SMILES): O=C(c1ccccc1C(F)(F)F)N(CC1CCC1)[C@H]1CCNC1
InChIKey: SWADTMSKMJUFBO-ZDUSSCGKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 326.36, ALogP 3.31, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): C[C@@H]1CNc2c(sc3ccc4nc(-c5ccccc5)ccc4c23)C(=O)N1
InChIKey: LVKGEKFNCBTKTM-GFCCVEGCSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 359.45, ALogP 4.66, HBA 4, HBD 2, PSA 54.02, QED 0.52
Compound (SMILES): C[C@@H]1CNc2c(sc3ccc4nc(-c5ccncc5)ccc4c23)C(=O)N1
InChIKey: DIJIJDANNOSBAG-LLVKDONJSA-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 360.44, ALogP 4.06, HBA 5, HBD 2, PSA 66.91, QED 0.54
Compound (SMILES): O=C1CN(S(=O)(=O)c2cc(F)cc(F)c2)c2cc(Cl)ccc2N1
InChIKey: QPISGXPPVKQJBH-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 358.75, ALogP 2.77, HBA 3, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)c1cc(O)c(O)c(O)c1
InChIKey: KPFVIZCUVIRVRI-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 479.31, ALogP 3.62, HBA 6, HBD 5, PSA 135.96, QED 0.35
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2cccc(Br)c2)cc1)c1cc(O)c(O)c(O)c1
InChIKey: HVDNBLVCEAGNKG-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 479.31, ALogP 3.62, HBA 6, HBD 5, PSA 135.96, QED 0.35
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)c1cc(O)c(O)c(O)c1
InChIKey: OFMOVCXIWAQRGT-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 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 418.4, ALogP 3, HBA 6, HBD 5, PSA 135.96, QED 0.4
Compound (SMILES): C[C@H]([C@H](O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: UPEZCKBFRMILAV-JMZLNJERSA-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 = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 464.64, ALogP 2.74, HBA 6, HBD 5, PSA 118.22, QED 0.43
Compound (SMILES): CCCN(C(=O)c1ccccc1SC)[C@H]1CCNC1
InChIKey: BBNHSIZBHGYEBG-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 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 278.42, ALogP 2.62, HBA 3, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): CSc1ccccc1C(=O)N(C1CCCC1)[C@H]1CCNC1
InChIKey: RQCXDPJNIVTCJD-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 304.46, ALogP 3.16, HBA 3, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): C[C@@H]1CNc2c(sc3ccc4nc(-c5ccccc5F)ccc4c23)C(=O)N1
InChIKey: TXYQKEJLINYOCR-LLVKDONJSA-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 377.44, ALogP 4.8, HBA 4, HBD 2, PSA 54.02, QED 0.5
Compound (SMILES): O=C(CCl)Nc1ccc(Cl)cc1NS(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: PMQWSSZYZQOVCX-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 = 15880 nM (pChEMBL 4.800000190734863)
Descriptors: MW 428.12, ALogP 4.62, HBA 3, HBD 2, PSA 75.27, QED 0.68
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1cc(O)c(O)c(O)c1
InChIKey: UHOSNPDHOPDPRP-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 400.41, ALogP 2.86, HBA 6, HBD 5, PSA 135.96, QED 0.42
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: DEIYFTQMQPDXOT-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: 50% inhibitory concentration against phosphodiesterase 5 (PDE5) from porcine platelets
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 474.59, ALogP 1.61, HBA 8, HBD 1, PSA 113.42, QED 0.55
Compound (SMILES): CCCCCCCCCCN1CCc2c(C)c(CC(=O)O)c(C)c(NC(=O)C(C)(C)C)c21.O=S(=O)(O)O
InChIKey: VXIWXIHAAVWZIN-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 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 444.66, ALogP 6.42, HBA 3, HBD 2, PSA 69.64, QED 0.37
Compound (SMILES): Cc1ccncc1-c1ccc2c(ccc3sc4c(c32)NC[C@@H](C)NC4=O)n1
InChIKey: XXBIBHJGTXHGJL-GFCCVEGCSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 374.47, ALogP 4.36, HBA 5, HBD 2, PSA 66.91, QED 0.52
Compound (SMILES): O=C1CN(S(=O)(=O)c2cccc(F)c2)c2cc(Cl)ccc2N1
InChIKey: URVURUHUCGJLEM-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): C[C@@H](N[C@@H]1CC[C@@H](C(=O)N2CCC(C(=O)N3CCCC3)(c3ccccc3)CC2)C(C)(C)C1)c1ccc(F)cc1
InChIKey: GVAXSJYBNRKJRZ-USOMCTOXSA-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 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 533.73, ALogP 5.85, HBA 3, HBD 1, PSA 52.65, QED 0.51
Compound (SMILES): Cn1c(CNC2CCCC2)nc(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: AXIPBUHREZEFKK-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 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 434.8, ALogP 6.75, HBA 3, HBD 1, PSA 29.85, QED 0.48
Compound (SMILES): CCCN(C(=O)c1ccccc1C(C)C)[C@H]1CCNC1
InChIKey: PJZPOQITFNSOGK-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 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 274.41, ALogP 3.02, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCCC(O)CC2)cc1
InChIKey: GHPTYGKGUJYMFW-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 = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 311.45, ALogP 2.52, HBA 3, HBD 1, PSA 57.61, QED 0.91
Compound (SMILES): CCCCCCCCCCN1CCc2c(C)cc(C)c(NC(=O)C(C)(C)C)c21
InChIKey: AEFXXBQXPTWJJO-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 386.62, ALogP 6.79, HBA 2, HBD 1, PSA 32.34, QED 0.45
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(-c3ccsc3)cc2)N1
InChIKey: NTAHYMVZHIXAOV-GHXNOFRVSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta by ELISA
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 270.31, ALogP 2.6, HBA 3, HBD 2, PSA 58.2, QED 0.65
Compound (SMILES): COC1(C2CC2)CCCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIKey: GQUJPMOPVZJMPA-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 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 365.54, ALogP 3.95, HBA 3, HBD 0, PSA 46.61, QED 0.81
Compound (SMILES): CCN(CC(O)(CNc1cccc2c1cnn2-c1ccc(F)cc1)C(F)(F)F)C(=O)c1ccccc1F
InChIKey: WWQRKWSQLQHSQZ-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 518.49, ALogP 5.17, HBA 5, HBD 2, PSA 70.39, QED 0.32
Compound (SMILES): CNCCN(c1ccccc1)c1ccc2[nH]ccc2c1
InChIKey: RIMYGAIUGCFOTN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 265.36, ALogP 3.53, HBA 2, HBD 2, PSA 31.06, QED 0.74
Compound (SMILES): CCN(CC(O)(CNc1cccc2c1cnn2-c1ccc(F)cc1)C(F)(F)F)C(=O)c1ccccc1C
InChIKey: IQRZXFRDBFTOHH-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 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 514.52, ALogP 5.34, HBA 5, HBD 2, PSA 70.39, QED 0.31
Compound (SMILES): CCC[C@@H]1CNc2c(sc3ccc(OC)cc23)C(=O)N1
InChIKey: XXIHHKWKHPBCOE-SECBINFHSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 290.39, ALogP 3.23, HBA 4, HBD 2, PSA 50.36, QED 0.91
Compound (SMILES): COc1ccc2sc3c(c2c1)CCCNC3=O
InChIKey: BZQVWTDKMSTNBU-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 247.32, ALogP 2.59, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): O=C(N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1)c1ccc(F)cc1
InChIKey: GBEZOOMNAQDDIS-OAQYLSRUSA-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 366.41, ALogP 4.12, HBA 2, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): c1ccc(CN(c2ccc3[nH]ccc3c2)C2CCNC2)cc1
InChIKey: NRIPPOKFEABEPU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 291.4, ALogP 3.54, HBA 2, HBD 2, PSA 31.06, QED 0.77
Compound (SMILES): Clc1ccc(-c2c(-c3ccc(Cl)cc3Cl)nc(CNC3CCCC3)n2C2CC2)cc1
InChIKey: GTFBPXLNQSKHMU-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 460.84, ALogP 7.54, HBA 3, HBD 1, PSA 29.85, QED 0.41
Compound (SMILES): CC(C)Cc1cc(-c2ccc(C[C@@H](C)NC[C@H](O)c3ccccc3)cc2)ccc1C(=O)NS(C)(=O)=O
InChIKey: HZBACCFYWKQVGF-PIKZIKFNSA-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 = 0.1 nM (pChEMBL 10)
Descriptors: MW 508.68, ALogP 4.5, HBA 5, HBD 3, PSA 95.5, QED 0.35
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(-c2cncnc2)c1)NC(=O)c1ccccc1
InChIKey: DBVBMQPLQKOZGO-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 385.43, ALogP 2.12, HBA 5, HBD 2, PSA 107.77, QED 0.61
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(-c2ccn[nH]2)c1)NC(=O)c1ccccc1
InChIKey: JIJXQXULSIMBGL-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 373.42, ALogP 2.06, HBA 4, HBD 3, PSA 110.67, QED 0.55
Compound (SMILES): COc1ccc2sc3c(c2c1)NC[C@@H](CNCc1ccccc1)NC3=O
InChIKey: UMTQCLJEOZEKRG-CQSZACIVSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 367.47, ALogP 3.22, HBA 5, HBD 3, PSA 62.39, QED 0.65
Compound (SMILES): COc1ccc2sc3c(c2c1)NC[C@@H](CN1CCOCC1)NC3=O
InChIKey: WYNKVGUYVKMILG-NSHDSACASA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 347.44, ALogP 1.77, HBA 6, HBD 2, PSA 62.83, QED 0.89
Compound (SMILES): COc1ccc(C(=O)N2CCC(=CC(=O)N[C@@H]3CCN(Cc4ccc5cc(F)ccc5c4)C3)CC2)cc1
InChIKey: NBEBRANGMLOBMY-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 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 501.6, ALogP 4.54, HBA 4, HBD 1, PSA 61.88, QED 0.5
Compound (SMILES): O=C(C=C1CCN(C(=O)c2ccc3c(c2)OCO3)CC1)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1
InChIKey: CEGOGJRTCSTEOH-AREMUKBSSA-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 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 515.59, ALogP 4.26, HBA 5, HBD 1, PSA 71.11, QED 0.51
Compound (SMILES): Cc1cccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c12
InChIKey: UAKRFNIIOJOWLK-VWLOTQADSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 520.61, ALogP 5.36, HBA 5, HBD 3, PSA 125.71, QED 0.29
Compound (SMILES): CCc1cccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c12
InChIKey: YBWPRDKPAFCNSF-SANMLTNESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 534.63, ALogP 5.61, HBA 5, HBD 3, PSA 125.71, QED 0.26
Compound (SMILES): O=C(C(=O)N1CCc2ccccc21)c1c[nH]c2ccc(Cl)cc12
InChIKey: GZUMZLGUPZZMDA-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 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 324.77, ALogP 3.59, 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](C)C(=O)c1nc2ccccc2[nH]1
InChIKey: OEZKDFBBWQUWLW-SZJUTTIESA-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 = 0.063 nM (pChEMBL 10.199999809265137)
Descriptors: MW 539.64, ALogP 3.1, HBA 6, HBD 4, PSA 141.41, QED 0.27
Compound (SMILES): Clc1ccc(-c2c(-c3ccc(Cl)cc3Cl)nc(CNC3CCCC3)n2C2CCCCC2)cc1
InChIKey: ICFIGBSLHNFWNQ-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 502.92, ALogP 8.71, HBA 3, HBD 1, PSA 29.85, QED 0.37
Compound (SMILES): Cn1nc(N)c2c(-c3ccccc3)c(C#N)c(N)nc21
InChIKey: HOBVNLOUQLAQOI-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 264.29, ALogP 1.67, HBA 6, HBD 2, PSA 106.54, QED 0.69
Compound (SMILES): CC(=O)Nc1nc2[nH]nc(NC(C)=O)c2cc1C#N
InChIKey: KMBXPOZIEPKWDO-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 258.24, ALogP 0.75, HBA 5, HBD 3, PSA 123.56, QED 0.73
Compound (SMILES): CC(=O)n1nc(N)c2c(-c3ccccc3)c(C#N)c(N)nc21
InChIKey: RUPRILMYPVYLFY-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 292.3, ALogP 1.79, HBA 7, HBD 2, PSA 123.61, QED 0.7
Compound (SMILES): O=C(C(=O)N1CCc2cc(Cl)ccc21)c1c[nH]c2ccc(Cl)cc12
InChIKey: CJHHELAEUASCSK-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 = 43500 nM (pChEMBL 4.360000133514404)
Descriptors: MW 359.21, ALogP 4.25, HBA 2, HBD 1, PSA 53.17, QED 0.55
Compound (SMILES): NS(=O)(=O)c1cccc(CN(c2ccc3[nH]ccc3c2)C2CCNCC2)c1
InChIKey: JEUQNCNSWGGZRH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 384.51, ALogP 2.57, HBA 4, HBD 3, PSA 91.22, QED 0.63
Compound (SMILES): FCCn1c(CNC2CCCC2)nc(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: UCJJNWLERDLDDF-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 466.81, ALogP 7.18, HBA 3, HBD 1, PSA 29.85, QED 0.4
Compound (SMILES): CC(=O)Nc1nn(C)c2nc(N)c(C#N)c(-c3ccccc3)c12
InChIKey: GGEMRXAHDNGWQR-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 306.33, ALogP 2.05, HBA 6, HBD 2, PSA 109.62, QED 0.75
Compound (SMILES): N#Cc1c(Cl)nc2[nH]nc(N)c2c1-c1ccccc1
InChIKey: PFSSRQBNZXJKGV-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 269.69, ALogP 2.73, HBA 4, HBD 2, PSA 91.38, QED 0.66
Compound (SMILES): O=C(NC1CCCN(Cc2ccc3cc(F)ccc3c2)C1)c1ccccc1-c1ccccc1
InChIKey: GDDUTDROJXVVIG-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 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 438.55, ALogP 6.04, HBA 2, HBD 1, PSA 32.34, QED 0.41
Compound (SMILES): Clc1ccc2c(ccn2CCc2c[nH]c3ccc(Cl)cc23)c1
InChIKey: IXDIZOHXZOEHHN-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 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 329.23, ALogP 5.67, HBA 1, HBD 1, PSA 20.72, QED 0.5
Compound (SMILES): CC(C)(C)c1cn2cc(NC(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)ccc2n1
InChIKey: YQQGXMBZQVEFAU-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 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 437.47, ALogP 6.57, HBA 3, HBD 1, PSA 46.4, QED 0.39
Compound (SMILES): CCCc1cn2cc(NC(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)ccc2n1
InChIKey: BLXXMPYGBOMIFD-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 423.44, ALogP 6.22, HBA 3, HBD 1, PSA 46.4, QED 0.41
Compound (SMILES): O=C(Cc1ccccc1)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1
InChIKey: QZWYQJYWTHDPMU-JOCHJYFZSA-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 362.45, ALogP 3.91, HBA 2, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): CC(O)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4c(NS(C)(=O)=O)cccc4o3)cc2)cc1)C(=O)O
InChIKey: VKMIOAOQXFVGMB-YKHFMZSMSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 587.63, ALogP 2.84, HBA 8, HBD 5, PSA 192.11, QED 0.19
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccc(Cn3ccnc3)cc2)cc1
InChIKey: KBPIPTVHZGVQAP-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 = 25160 nM (pChEMBL 4.599999904632568)
Descriptors: MW 328.39, ALogP 3.01, HBA 5, HBD 0, PSA 61.19, QED 0.68
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)Oc2ccc(Cn3ccnc3)cc2)cc1
InChIKey: YPBVWMGEGHBUFZ-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 = 6880 nM (pChEMBL 5.159999847412109)
Descriptors: MW 359.36, ALogP 2.61, HBA 7, HBD 0, PSA 104.33, QED 0.38
Compound (SMILES): O=S(=O)(Oc1ccc(Cn2ccnc2)cc1)c1ccc(Cl)cc1
InChIKey: UHXNIDLATLBNDJ-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 = 6850 nM (pChEMBL 5.159999847412109)
Descriptors: MW 348.81, ALogP 3.35, HBA 5, HBD 0, PSA 61.19, QED 0.66
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-FVJNEYOWSA-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 = 87.2 nM (pChEMBL 7.059999942779541)
Descriptors: MW 1357.64
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-ULDPMOOISA-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 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 1357.64
Compound (SMILES): CC(C)NS(=O)(=O)c1cccc(-c2ccc(CCN3CCC[C@H]3C)cc2)c1
InChIKey: AJSKKEBQWSIBTH-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 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 386.56, ALogP 4.07, HBA 3, HBD 1, PSA 49.41, QED 0.78
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CCCCCCCCS(=O)(=O)O)cc2ccccc21
InChIKey: NVUNCOGTGKUEBQ-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 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 531.72, ALogP 4.54, HBA 6, HBD 2, PSA 108.71, QED 0.31
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)cc1
InChIKey: YHWXZYXEHVBOKF-HXUWFJFHSA-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 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 412.6, ALogP 4.56, HBA 3, HBD 0, PSA 40.62, QED 0.7
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCN2CCN(S(C)(=O)=O)CC2)CC1
InChIKey: XDRBJZPCDZQUAX-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 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 474.03, ALogP 0.7, HBA 7, HBD 2, PSA 108.21, QED 0.56
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CCCCCN(C)CCc2c[nH]c3ccccc23)cc2ccccc21
InChIKey: MGVZVGPAKQTLIX-RLPLKTQASA-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 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 581.81, ALogP 6.13, HBA 5, HBD 2, PSA 73.37, QED 0.2
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CCCCCCCN2CCC[C@@H]2C(N)=O)cc2ccccc21
InChIKey: WYNXEKYLFMUSEO-GFQWBHFJSA-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 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 549.76, ALogP 4.21, HBA 6, HBD 2, PSA 100.67, QED 0.39
Compound (SMILES): O=C(NCCC(c1ccccc1)c1ccccc1)c1ccncc1
InChIKey: FNZXNCPUNGHMCJ-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 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 316.4, ALogP 4.03, HBA 2, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): CC(C)c1ccc(O)c(=O)c(O)c1
InChIKey: HVGNSPLLPQWYGC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of HIV-1 reverse transcriptase
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 180.2, ALogP 1.58, HBA 3, HBD 2, PSA 57.53, QED 0.69
Compound (SMILES): O=C(NCCC(c1ccc(F)cc1)c1ccc(F)cc1)c1cccnc1
InChIKey: PGLSPMQRWMIFOQ-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 352.38, ALogP 4.31, HBA 2, HBD 1, PSA 41.99, QED 0.72
Compound (SMILES): N#Cc1ccc(C(=O)NCCC(c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIKey: XUNPXNDSXXMFSK-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 376.41, ALogP 4.79, HBA 2, HBD 1, PSA 52.89, QED 0.67
Compound (SMILES): C[C@H](C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1
InChIKey: MVMQESMQSYOVGV-HNNXBMFYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M1 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 292.43, ALogP 4.15, HBA 2, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCCC(c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIKey: ZOSPQVHJKQIQSQ-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 429.49, ALogP 4.32, HBA 3, HBD 1, PSA 63.24, QED 0.61
Compound (SMILES): CN(C)CCc1sc2ccccc2c1Cc1cnccn1
InChIKey: QWTQKWHOWDAFRM-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 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 297.43, ALogP 3.39, HBA 4, HBD 0, PSA 29.02, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc([C@H](CCNC(=O)c2ccc(C#N)cc2)c2ccc(F)cc2)cc1
InChIKey: OXJGQTIVCHEXQS-HSZRJFAPSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase in human HepG cells assessed as conversion of epoxyeicosatienoic acid to dihydroxyeicosatrienoic acid after 30 mins by ELISA
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 436.51, ALogP 4.05, HBA 4, HBD 1, PSA 87.03, QED 0.61
Compound (SMILES): CC(C)n1c(=O)c(C(=O)NCC2CCNCC2)cc2ccccc21
InChIKey: ACIVVYHJZPFQCA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 327.43, ALogP 2.31, HBA 4, HBD 2, PSA 63.13, QED 0.91
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1
InChIKey: NGDWGFGKTHXWNQ-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 424.54, ALogP 4.91, HBA 3, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): CC(C)n1c(=O)n(C(=O)NC2CCNCC2)c2ccccc21
InChIKey: OWEWFDNCELMTSK-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 302.38, ALogP 1.69, HBA 5, HBD 2, PSA 68.06, QED 0.89
Compound (SMILES): CN(C)C(=O)Oc1ccc2nnc3ccnn3c2c1
InChIKey: CBEHDZXCPSGRMU-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 = 38700 nM (pChEMBL 4.409999847412109)
Descriptors: MW 257.25, ALogP 1.34, HBA 6, HBD 0, PSA 72.62, QED 0.66
Compound (SMILES): O=[N+]([O-])c1c(Sc2ccccc2)sc(Sc2ccccc2)c1[N+](=O)[O-]
InChIKey: NVAUCJFYRZMBND-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 = 48120 nM (pChEMBL 4.320000171661377)
Descriptors: MW 390.47, ALogP 5.87, HBA 7, HBD 0, PSA 86.28, QED 0.39
Compound (SMILES): COc1ccc2[nH]cc(C(=O)N[C@H]3C[C@H]4CC[C@@H](C3)N4)c2c1
InChIKey: YGIAISDOARLTNV-GDNZZTSVSA-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 299.37, ALogP 2.19, HBA 3, HBD 3, PSA 66.15, QED 0.81
Compound (SMILES): COc1ccc2[nH]cc(C(=O)NCC3CCNCC3)c2c1
InChIKey: UTVQKCQLHVRIGQ-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 287.36, ALogP 1.91, HBA 3, HBD 3, PSA 66.15, QED 0.8
Compound (SMILES): CCCCCCCCN1CCC(NC(=O)c2cc(Cl)c(N)cc2OC)CC1
InChIKey: WXLTUTVHDITKRP-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 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 395.98, ALogP 4.49, HBA 4, HBD 2, PSA 67.59, QED 0.45
Compound (SMILES): CCCCCN1[C@@H]2CC[C@H]1C[C@@H](NC(=O)c1cc3ccccc3n(C(C)C)c1=O)C2
InChIKey: UBKBKEPCLMAPQL-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 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 409.57, ALogP 4.5, HBA 4, HBD 1, PSA 54.34, QED 0.69
Compound (SMILES): CCn1c(=O)n([C@@H](c2ccccc2)[C@H](O)CNC)c2ccccc21
InChIKey: VQHNOBXUTWSPMZ-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 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 325.41, ALogP 1.99, HBA 5, HBD 2, PSA 59.19, QED 0.73
Compound (SMILES): CNC[C@@H](O)[C@H](c1ccccc1)n1c(=O)n(C2CCC2)c2ccccc21
InChIKey: IWVPGLLZAJONSB-UXHICEINSA-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 = 42.5 nM (pChEMBL 7.369999885559082)
Descriptors: MW 351.45, ALogP 2.7, HBA 5, HBD 2, PSA 59.19, QED 0.72
Compound (SMILES): CCc1cccc2c1/C(=N/O)C(=O)N2Cc1cc(F)cc2c1OCOC2
InChIKey: YKKKNVLSRMXSME-FXBPSFAMSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by spectrophotometric coupled enzyme assay
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 356.35, ALogP 2.98, HBA 5, HBD 1, PSA 71.36, QED 0.68
Compound (SMILES): CC(=O)N1N=C(c2ccccc2)CC1c1ccccc1C
InChIKey: JILDFTNBAHLXGO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAOB
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 278.36, ALogP 3.69, HBA 2, HBD 0, PSA 32.67, QED 0.82
Compound (SMILES): Cc1ccc(C2=NN(c3ccccc3)CC2)cc1
InChIKey: JLFZSOBYCUVGCW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAOB
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 236.32, ALogP 3.61, HBA 2, HBD 0, PSA 15.6, QED 0.78