lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1C
InChIKey: TWVGNKMRZLBNOD-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D by FRET assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 386.46, ALogP 3.1, HBA 5, HBD 1, PSA 80.81, QED 0.75
Compound (SMILES): CN1C(=O)C(c2ccccc2)(c2cccc(Cl)c2)N=C1N
InChIKey: QWEOCJPATDOXQJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FRET analysis
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 299.76, ALogP 2.37, HBA 3, HBD 1, PSA 58.69, QED 0.93
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cc1C
InChIKey: NJDRPIPNXBADEH-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin by FRET based peptide cleavage assay
Measurement: IC50 = 42300 nM (pChEMBL 4.369999885559082)
Descriptors: MW 387.44, ALogP 2.49, HBA 6, HBD 1, PSA 93.7, QED 0.74
Compound (SMILES): COc1ccc(C2(c3ccc(F)c(-c4cncnc4)c3)N=C(N)N(C)C2=O)cc1C
InChIKey: IRDBIIRYCSZMEB-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin by FRET based peptide cleavage assay
Measurement: IC50 = 57600 nM (pChEMBL 4.239999771118164)
Descriptors: MW 405.43, ALogP 2.63, HBA 6, HBD 1, PSA 93.7, QED 0.72
Compound (SMILES): COc1ccc(C2(c3ccc(F)c(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cc1C
InChIKey: JIBQVJZSWQNHLX-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D by FRET based peptide cleavage assay
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 422.44, ALogP 3.37, HBA 5, HBD 1, PSA 80.81, QED 0.65
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)(F)F)cc2)(c2ccc(F)c(-c3cncnc3)c2)N=C1N
InChIKey: RNJTYVPMRSKRKE-HXUWFJFHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by cell-based assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 445.38, ALogP 3.21, HBA 6, HBD 1, PSA 93.7, QED 0.62
Compound (SMILES): Cc1cccc(C)c1NC(=O)C(C)N
InChIKey: BUJAGSGYPOAWEI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Compound was evaluated for inhibition of human CNR1 in an in vitro assay with cellular components measured by membrane filtration, radioligand displacement assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 192.26, ALogP 1.59, HBA 2, HBD 2, PSA 55.12, QED 0.75
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O
InChIKey: DMDGGSIALPNSEE-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 331.3, ALogP 0.01, HBA 5, HBD 3, PSA 118.36, QED 0.67
Compound (SMILES): COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2
InChIKey: VRQVVMDWGGWHTJ-CQSZACIVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 328.48, ALogP 4.5, HBA 4, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F
InChIKey: WDDPHFBMKLOVOX-AYQXTPAHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 303.68, ALogP -0.35, HBA 8, HBD 3, PSA 119.31, QED 0.65
Compound (SMILES): Oc1cccc2c1O[C@H]1CCC[C@H]3CN(CCc4ccccc4)CC[C@@]231
InChIKey: ZGRGUZOYNFJORG-HARLFGEKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]OXY from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 349.47, ALogP 4.14, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): Sc1nc(-c2ccccc2)cs1
InChIKey: CYCKHTAVNBPQDB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 193.3, ALogP 3.1, HBA 3, HBD 1, PSA 12.89, QED 0.69
Compound (SMILES): CCc1cc(F)c(N)c2nc(-c3ccc(P(=O)(O)O)o3)n(CC(C)C)c12
InChIKey: GSEADEUPRWQKIW-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P00813
Assay: Inhibition of AMP deaminase AMP binding site
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.34, ALogP 3.04, HBA 5, HBD 3, PSA 114.51, QED 0.46
Compound (SMILES): COc1cccc2c1O[C@H]1CCC[C@@H]3CN(C)CC[C@@]231
InChIKey: JVIMGZUQAPMHLS-PVUWLOKVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]OXY from human delta opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 273.38, ALogP 2.83, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): COc1cccc2c1O[C@H]1CCC[C@H]3CN(C)CC[C@@]231
InChIKey: JVIMGZUQAPMHLS-NUTKFTJISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]OXY from human delta opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 273.38, ALogP 2.83, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): Nc1ccc(O)c2ccccc12
InChIKey: ABJQKDJOYSQVFX-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z6
Assay: Inhibition of N-terminal His6-tagged KAT8 catalytic domain (125 to 458 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using SGRGKGGKGLGKGGAKRHRK-NH2 as substrate after 5 mins in presence of Ac-CoA and NAD+ by fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 159.19, ALogP 2.13, HBA 2, HBD 2, PSA 46.25, QED 0.46
Compound (SMILES): CN1CC[C@]23c4cccc(O)c4O[C@H]2CCC[C@H]3C1
InChIKey: MMWJAJXGSUFPKC-PJODQICGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]OXY from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 259.35, ALogP 2.53, HBA 3, HBD 1, PSA 32.7, QED 0.78
Compound (SMILES): CCN(CC)CCNc1ccc(O)c2ccccc12
InChIKey: LVUBFHBEMVTCJQ-UHFFFAOYSA-N
Target: Leukocyte tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29376
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LTK
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 258.36, ALogP 3.3, HBA 3, HBD 2, PSA 35.5, QED 0.78
Compound (SMILES): COc1cccc2c1O[C@H]1CCC[C@H]3CN(CC4CC4)CC[C@@]231
InChIKey: GGRHHMUDPLWGFI-QSFXBCCZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]OXY from human delta opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 313.44, ALogP 3.61, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): Nc1ccc(Nc2ccccc2)cc1
InChIKey: ATGUVEKSASEFFO-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 184.24, ALogP 3.01, HBA 2, HBD 2, PSA 38.05, QED 0.7
Compound (SMILES): COc1cccc2c1O[C@H]1CCC[C@H]3CN(CCc4ccccc4)CC[C@@]231
InChIKey: HVQROFSHEXGBAM-APTRMMRNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]OXY from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 8390 nM (pChEMBL 5.079999923706055)
Descriptors: MW 363.5, ALogP 4.44, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): O=C1NCC2(CCN(CCc3ccccc3)CC2)O1
InChIKey: FVNFBBAOMBJTST-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 260.34, ALogP 1.8, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O
InChIKey: LTMHDMANZUZIPE-PUGKRICDSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 780.95, ALogP 2.22, HBA 14, HBD 6, PSA 203.06, QED 0.16
Compound (SMILES): Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O
InChIKey: KSCFJBIXMNOVSH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 254.25, ALogP -2.21, HBA 8, HBD 2, PSA 102.28, QED 0.65
Compound (SMILES): CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1
InChIKey: KDLRVYVGXIQJDK-AWPVFWJPSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.99, ALogP 0.39, HBA 7, HBD 4, PSA 102.26, QED 0.44
Compound (SMILES): CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O
InChIKey: XFDJYSQDBULQSI-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.52, ALogP 3.17, HBA 3, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): Cc1nc2c([nH]1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)CC2
InChIKey: IKENVDNFQMCRTR-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]AVP from V2 receptor in Wistar rat kidney membranes incubated for 60 mins by microplate scintillation counting method
Measurement: Ki = 3.04 nM (pChEMBL 8.520000457763672)
Descriptors: MW 498.59, ALogP 6.51, HBA 3, HBD 2, PSA 78.09, QED 0.3
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)(O)O
InChIKey: ADFOJJHRTBFFOF-RBRWEJTLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 520.39, ALogP 5.3, HBA 4, HBD 2, PSA 96.3, QED 0.37
Compound (SMILES): C[C@@H]1O[C@@H]1P(=O)(O)O
InChIKey: YMDXZJFXQJVXBF-STHAYSLISA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 138.06, ALogP -0.09, HBA 2, HBD 2, PSA 70.06, QED 0.39
Compound (SMILES): CN1C[C@@H](OC(=O)N2CCC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: KSBCPHOBEZMZNM-FHWLQOOXSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 445.52, ALogP 0.37, HBA 7, HBD 2, PSA 105.66, QED 0.51
Compound (SMILES): CN1C[C@@H](OC(=O)N2CC=CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: FQSNZGGDFVIKEV-UFYCRDLUSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 457.53, ALogP 0.54, HBA 7, HBD 2, PSA 105.66, QED 0.39
Compound (SMILES): O=C(CCCCCNC(=O)c1ccc2c(c1)C(=O)OC21C2=C(C=C(O)CC2)Oc2cc(O)ccc21)NCCSC[C@H]1O[C@@H](n2cnc3c(NCc4ccc([N+](=O)[O-])cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: HNQFIUIKKNSDAO-XUZLZKRQSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to human ENT1 in SK-PC1 cells by flow cytometry
Measurement: Kd = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 934.99, ALogP 4.81, HBA 18, HBD 7, PSA 282.65, QED 0.03
Compound (SMILES): CCCNCc1ccc(CCn2ccc(OCc3ccc(F)cc3)cc2=O)cc1
InChIKey: YYCDRZDDLBLWPS-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of delta-type opioid receptor
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 394.49, ALogP 4.31, HBA 4, HBD 1, PSA 43.26, QED 0.52
Compound (SMILES): O=C(NO)[C@H]1CC(OC(=O)N2CCCC2)CN[C@@H]1C(=O)N1CC=C(c2ccccc2)CC1
InChIKey: YDJAXPJDHWQNLF-YPJRHXLCSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9
Measurement: IC50 = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 442.52, ALogP 1.39, HBA 6, HBD 3, PSA 111.21, QED 0.48
Compound (SMILES): CN1C[C@@H](OC(=O)N2CCCCC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: PDNKMRBXZXHUFT-ACRUOGEOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 473.57, ALogP 1.15, HBA 7, HBD 2, PSA 105.66, QED 0.5
Compound (SMILES): O=C(NO)[C@H]1C[C@H](OC(=O)N2CCCC2)CN[C@@H]1C(=O)N1CCC(c2ccccc2)CC1
InChIKey: XLCDJKIIBWOGQT-UFYCRDLUSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 444.53, ALogP 1.48, HBA 6, HBD 3, PSA 111.21, QED 0.48
Compound (SMILES): CN1C[C@@H](OC(=O)N2CCCCCC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: PFMDDCHUGSRIJN-FKBYEOEOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 487.6, ALogP 1.54, HBA 7, HBD 2, PSA 105.66, QED 0.49
Compound (SMILES): CN1C[C@@H](OC(=O)N2CCCCCCC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: MIUJFEWUCGLALV-VABKMULXSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 501.63, ALogP 1.93, HBA 7, HBD 2, PSA 105.66, QED 0.48
Compound (SMILES): O=C(NO)[C@H]1C[C@H](OC(=O)N2CCCC2)CN[C@@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: YLTJCMLZAIRVFF-FHWLQOOXSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 445.52, ALogP 0.42, HBA 7, HBD 3, PSA 114.45, QED 0.45
Compound (SMILES): NC(=O)c1cnc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)s1
InChIKey: XCYAUDKMHBMJSP-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells assessed as [14C]stearic acid to [14C]oleic acid conversion pretreated 15 mins before [14C]stearic acid addition measured after 4 hrs by HPLC based scintillation assay
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 384.38, ALogP 2.22, HBA 5, HBD 1, PSA 79.53, QED 0.88
Compound (SMILES): O=C(NO)[C@H]1C[C@H](OC(=O)N2CCCC2)CN[C@@H]1C(=O)N1CC=C(c2ccccc2)C1
InChIKey: JRJYBZYDJRBFTK-FHWLQOOXSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 428.49, ALogP 1, HBA 6, HBD 3, PSA 111.21, QED 0.49
Compound (SMILES): CCCNCc1ccc(CCn2ccc(OCc3ccc(F)cc3)cc2=O)nc1
InChIKey: ONUBXRCAOBQBRS-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of delta-type opioid receptor
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 395.48, ALogP 3.7, HBA 5, HBD 1, PSA 56.15, QED 0.53
Compound (SMILES): O=C(NO)[C@H]1CC(OC(=O)N2CCCC2)CN[C@@H]1C(=O)N1Cc2ccccc2C1
InChIKey: QHTFXHUNNOAYME-BSOSBYQFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 402.45, ALogP 0.61, HBA 6, HBD 3, PSA 111.21, QED 0.5
Compound (SMILES): CN1C[C@@H](OC(=O)N2CCCC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: YYMXPNNILUETLE-UFYCRDLUSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 459.55, ALogP 0.76, HBA 7, HBD 2, PSA 105.66, QED 0.51
Compound (SMILES): COC(=O)N1C[C@@H](OC(=O)N2CCCC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: KMMXFFDNBCQBEI-UFYCRDLUSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 503.56, ALogP 0.9, HBA 8, HBD 2, PSA 131.96, QED 0.46
Compound (SMILES): CN(C)C(=O)O[C@H]1C[C@H](C(=O)NO)[C@@H](C(=O)N2CCN(c3ccccc3)CC2)N(C)C1
InChIKey: VPNMZNYQFRFELQ-BZSNNMDCSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 433.51, ALogP 0.23, HBA 7, HBD 2, PSA 105.66, QED 0.52
Compound (SMILES): N#[11C]c1cccc(N2CCN(CCN3CCC(C(F)(F)F)CC3)C2=O)c1
InChIKey: ZULQKQGLUORZDC-HSGWXFLFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P50129
Assay: Displacement of [3H]ketanserin from 5-HT2 receptor in porcine cerebral cortex membranes
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 366.39, ALogP 3.07, HBA 3, HBD 0, PSA 50.58, QED 0.82
Compound (SMILES): C#Cc1cccc(-c2ccc(CN3CCN(C)CC3)o2)c1Cc1ccc2c(c1C)C=CC2
InChIKey: OLTHFAIHFDAJGG-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of PKCzeta by IMAP kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 422.57, ALogP 5.14, HBA 3, HBD 0, PSA 19.62, QED 0.53
Compound (SMILES): CCO/N=C(/c1ccc(F)c(F)c1)c1ccc(CN2CCC3(CC2)OCc2cn(C)c(=O)cc23)cn1
InChIKey: FPPIDMVDDSIXTQ-ZXPTYKNPSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Inhibition of human MCH2R
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 494.54, ALogP 3.87, HBA 7, HBD 0, PSA 68.95, QED 0.38
Compound (SMILES): Cc1c[nH]c2c(Nc3cccc(Cl)c3)ncc(C(=O)N3CCOCC3)c12
InChIKey: SFQQUBOFNDDLMP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 370.84, ALogP 3.74, HBA 4, HBD 2, PSA 70.25, QED 0.74
Compound (SMILES): Cn1ccc2c(Nc3cccc(Cl)c3)ncc(C(=O)N3CCOCC3)c21
InChIKey: VARGWBUXBMFVJN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 370.84, ALogP 3.44, HBA 5, HBD 1, PSA 59.39, QED 0.77
Compound (SMILES): Cc1cc(NC(=O)NCCN2CCC(O)(Cc3ccccc3)CC2)c2ccccc2n1
InChIKey: WYJCYXOCHXWTHG-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: PDSP Secondary Binding target: ADRA2A - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 1018.35 nM (pChEMBL 5.989999771118164)
Descriptors: MW 418.54, ALogP 3.73, HBA 4, HBD 3, PSA 77.49, QED 0.57
Compound (SMILES): COC(=O)c1ccc(CSc2ncnc3sc(C)c(C)c23)o1
InChIKey: JYASBMHTSQDQDJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 334.42, ALogP 3.98, HBA 7, HBD 0, PSA 65.22, QED 0.41
Compound (SMILES): COc1cnc2c(NCc3nnc4ccc(-c5cc(C)ns5)nn34)ccnc2c1
InChIKey: QMWKLCXWSJTEFT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 404.46, ALogP 3.12, HBA 10, HBD 1, PSA 103.01, QED 0.48
Compound (SMILES): COC(=O)c1c(NC(=O)CC2SC(=N)NC2=O)sc(C)c1C
InChIKey: QWJLSBVZIPARSG-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Binding affinity to human SFRP1 by fluorescence spectroscopy
Measurement: Kd = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 341.41, ALogP 1.65, HBA 7, HBD 3, PSA 108.35, QED 0.72
Compound (SMILES): CCOC(=O)c1c(NC(=O)CC2SC(=N)NC2=O)sc2c1CCCC2
InChIKey: LIWVOYWWTWAULV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 381.48, ALogP 2.3, HBA 7, HBD 3, PSA 108.35, QED 0.68
Compound (SMILES): CN(C)CCOc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc2c1
InChIKey: CVCIQKJLZNEUAZ-UHFFFAOYSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of PKCeta by SPA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 425.49, ALogP 3.83, HBA 4, HBD 2, PSA 74.43, QED 0.46
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1ccc(F)c(F)c1
InChIKey: JRPWUGPYWRJACU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha4beta4 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 241.28, ALogP 2.92, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1ccc(Cl)c(Cl)c1
InChIKey: MXUDEADPGZWZCH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 274.19, ALogP 3.95, HBA 2, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): CN1CCN(c2cccc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2)CC1
InChIKey: QMYFYCSCELQGHP-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by SPA
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 386.46, ALogP 2.49, HBA 4, HBD 2, PSA 68.44, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)C(C)NC(C)(C)C)cc1Cl
InChIKey: ABPSWEJOHYDZDP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from cloned human NET expressed in HEK293 cells
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 253.77, ALogP 3.61, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): Cc1cc(C(=O)C(C)NC(C)(C)C)ccc1Br
InChIKey: PFEJBPNFLAFPKN-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from cloned human NET expressed in HEK293 cells
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 298.22, ALogP 3.72, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): CCCC(NC(C)(C)C)C(=O)c1ccc(Cl)c(Cl)c1
InChIKey: VBQDZZHUUPHQGQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 302.24, ALogP 4.73, HBA 2, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): CN1CCN(c2cc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3c2)CC1
InChIKey: IDSZLHFEKAUIOL-UHFFFAOYSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of PKCeta by SPA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 436.52, ALogP 3.64, HBA 4, HBD 2, PSA 68.44, QED 0.48
Compound (SMILES): CN(C)C(=S)[S-].[Na+]
InChIKey: VMSRVIHUFHQIAL-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Drosophila melanogaster
UniProt: Q9V396
Assay: Inhibition of Drosophila melanogaster recombinant carbonic anhydrase-1 expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 3461 nM (pChEMBL 5.460000038146973)
Descriptors: MW 121.23, ALogP 0.76, HBA 1, HBD 1, PSA 3.24, QED 0.37
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: ZKFFJBXJJFDBJM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 274.19, ALogP 3.95, HBA 2, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): CCC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
InChIKey: PGTPXIBBHIHMQS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at alpha3beta4 nAChR receptor in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 253.77, ALogP 3.69, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1
InChIKey: OAVGBZOFDPFGPJ-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha (unknown origin) incubated for 15 mins in presence of 33P-ATP by Topcount scintillation counting method
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 438.49, ALogP 2.43, HBA 6, HBD 2, PSA 94.22, QED 0.48
Compound (SMILES): CC(C(=O)c1cccc(Cl)c1)N(C)C(C)(C)C
InChIKey: BJLKZFUZNNATGZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin uptake at human SERT expressed in HEK293 cells
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 253.77, ALogP 3.64, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): CC(C(=O)c1cccc(Cl)c1)N(C)C
InChIKey: UYZAXUWVJGHEFL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 211.69, ALogP 2.47, HBA 2, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): CCCC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
InChIKey: PREYWAJYVTVVPE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at alpha3beta4 nAChR receptor in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 267.8, ALogP 4.08, HBA 2, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): CC(C)CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
InChIKey: WEKVVEUCXILQOT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from cloned human SERT expressed in HEK293 cells
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 281.83, ALogP 4.33, HBA 2, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): CN(C)CCCn1cc(C2=C(c3cccc4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: OCPILGAGUGFNJE-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of PKCepsilon by SPA
Measurement: IC50 > 315 nM (pChEMBL 6.501999855041504)
Descriptors: MW 423.52, ALogP 4.31, HBA 4, HBD 1, PSA 54.34, QED 0.47
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1nc(N2CCOCC2)nc2ccccc12
InChIKey: GPDVHOTUPZYYBA-UHFFFAOYSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of PKCeta by SPA
Measurement: IC50 = 2545 nM (pChEMBL 5.590000152587891)
Descriptors: MW 425.45, ALogP 2.51, HBA 6, HBD 2, PSA 100.21, QED 0.49
Compound (SMILES): CC(C(=O)c1cccc(Cl)c1)N1CCCCC1
InChIKey: LOWDJVQAZMFOLZ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 251.76, ALogP 3.4, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1cccs1
InChIKey: JBABGZDZOMSKLX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin uptake at human SERT expressed in HEK293 cells
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 211.33, ALogP 2.71, HBA 3, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): CN(C)CCCn1cc(C2=C(c3n[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: XIYBTJNOANAUDQ-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by SPA
Measurement: IC50 > 315 nM (pChEMBL 6.501999855041504)
Descriptors: MW 413.48, ALogP 3.04, HBA 5, HBD 2, PSA 83.02, QED 0.48
Compound (SMILES): CC(C)(C)NC(CCC1CCCCC1)C(=O)c1cccc(Cl)c1
InChIKey: VEOJUGKGLUEXTM-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from cloned human NET expressed in HEK293 cells
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 335.92, ALogP 5.64, HBA 2, HBD 1, PSA 29.1, QED 0.68
Compound (SMILES): CC(CNC(C)(C)C)C(=O)c1cccc(Cl)c1
InChIKey: SYMAJWVHHBJSJV-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 253.77, ALogP 3.55, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CN(C)CCCn1cc(C2=C(c3csc4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: XRZURBBBXNHUNO-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of PKCepsilon by SPA
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 429.55, ALogP 4.37, HBA 5, HBD 1, PSA 54.34, QED 0.46
Compound (SMILES): CN(C)CCOc1cccc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c1
InChIKey: QEPARSUKSLKMMO-UHFFFAOYSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of PKCeta by SPA
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 375.43, ALogP 2.68, HBA 4, HBD 2, PSA 74.43, QED 0.65
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1cccc(F)c1
InChIKey: CCGVLNAUEKVICK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 223.29, ALogP 2.79, HBA 2, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1cccc(Br)c1
InChIKey: GIDJZDYNVHMFAH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 284.2, ALogP 3.41, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): CC(NC1CC1)C(=O)c1cccc(Cl)c1
InChIKey: YKOZIWZLLJVPPD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from cloned human SERT expressed in HEK293 cells
Measurement: Ki = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 223.7, ALogP 2.66, HBA 2, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): CC(NC1CCC1)C(=O)c1cccc(Cl)c1
InChIKey: HKOVZQZDXNHYOJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from cloned human DAT expressed in HEK293 cells
Measurement: Ki = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 237.73, ALogP 3.05, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): Cc1cccc(C(=O)C(C)NC(C)(C)C)c1
InChIKey: YDGOUEKZXBLUDG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 219.33, ALogP 2.95, HBA 2, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): CC(NC1CCCC1)C(=O)c1cccc(Cl)c1
InChIKey: RPHSTODYKZLNFU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at alpha3beta4 nAChR receptor in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 251.76, ALogP 3.44, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1ccc(Cl)cc1
InChIKey: IELBAACIVCODPI-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 239.75, ALogP 3.3, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1ccc(Br)cc1
InChIKey: QYLKSFXBRALDIS-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 284.2, ALogP 3.41, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): Cc1ccc(C(=O)C(C)NC(C)(C)C)cc1
InChIKey: BMWDQBTXNBGORC-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 219.33, ALogP 2.95, HBA 2, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): CCC(NC(C)(C)C)C(=O)c1ccc(Cl)c(Cl)c1
InChIKey: JYBXLCIZWPNCMU-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 288.22, ALogP 4.34, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N3CCCCC3)cc2)SC(=S)N1CCS(=O)(=O)O
InChIKey: CULPOYNTOOOYIX-QJOMJCCJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: Inhibition of recombinant HePTP
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 618.78, ALogP 3.8, HBA 9, HBD 1, PSA 129.88, QED 0.23
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(N)c3)nc21
InChIKey: LPJDSINAEJVSNX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 412.28, ALogP 4.63, HBA 6, HBD 2, PSA 85.83, QED 0.48
Compound (SMILES): O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(Cl)cc3)cc2)SC(=S)N1CCS(=O)(=O)O
InChIKey: UEMVHDDFBLKUGI-XYGWBWBKSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of recombinant Cdc25a
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 612.15, ALogP 5.86, HBA 8, HBD 1, PSA 101.73, QED 0.14
Compound (SMILES): O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3Cl)cc2)SC(=S)N1CCS(=O)(=O)O
InChIKey: WILPFKVTYXJQQV-XYGWBWBKSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of recombinant Cdc25a
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 612.15, ALogP 5.86, HBA 8, HBD 1, PSA 101.73, QED 0.14
Compound (SMILES): O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)SC(=S)N1CCS(=O)(=O)O
InChIKey: BKKZXYQHBNATKO-UQQQWYQISA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: Inhibition of recombinant HePTP
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 577.71, ALogP 5.21, HBA 8, HBD 1, PSA 101.73, QED 0.16
Compound (SMILES): COc1ccc(OC)c2c1C(=O)c1ccccc1C2=O
InChIKey: HWHFKYJAAJPFQF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 268.27, ALogP 2.48, HBA 4, HBD 0, PSA 52.6, QED 0.72
Compound (SMILES): O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3F)cc2)SC(=S)N1CCS(=O)(=O)O
InChIKey: YSZRDGCESQUOBE-XYGWBWBKSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of recombinant Cdc25a
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 595.7, ALogP 5.35, HBA 8, HBD 1, PSA 101.73, QED 0.16
Compound (SMILES): Cc1cc2cc(N/C(=N\C(=O)c3ccc(C(=O)N(C)C)nc3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1
InChIKey: YLSKCQOVDOZHTQ-VWLOTQADSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of human Activated protein C
Measurement: Ki > 18000 nM (pChEMBL 4.744999885559082)
Descriptors: MW 587.68, ALogP 3.04, HBA 6, HBD 2, PSA 140.45, QED 0.33
Compound (SMILES): CC(C)(C)NCC(O)c1cc(O)cc(O)c1
InChIKey: XWTYSIMOBUGWOL-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 225.29, ALogP 1.52, HBA 4, HBD 4, PSA 72.72, QED 0.63
Compound (SMILES): O=C(/C=C/c1cccc2ccn(Cc3ccc(Cl)cc3Cl)c12)NS(=O)(=O)c1cccs1
InChIKey: UQEWWXSQAINMCT-VQHVLOKHSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting in presence of 10% human serum
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 491.42, ALogP 5.58, HBA 5, HBD 1, PSA 68.17, QED 0.36
Compound (SMILES): O=C(COc1cccc2ncn(Cc3ccc(Cl)cc3Cl)c12)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: GQXGWLGUUVXOJO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 60 mins repeated washing by liquid scintillation counting
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 565.29, ALogP 5.64, HBA 7, HBD 1, PSA 90.29, QED 0.31
Compound (SMILES): O=C(O)CCCN1CCC[C@H]1COc1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: PVCTYSQBVIGZRU-KRWDZBQOSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4H in human PBMC assessed as reduction of calcium ionophore A23187-stimulated LTB4 generation preincubated for 4 hrs followed by ionophore stimulation and measured after 2 hrs by EIA assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 389.88, ALogP 4.84, HBA 4, HBD 1, PSA 59, QED 0.66
Compound (SMILES): COc1ccc(C2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1
InChIKey: BGCGXOOJJMGOQV-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin by FRET based peptide cleavage assay
Measurement: IC50 = 53300 nM (pChEMBL 4.269999980926514)
Descriptors: MW 353.47, ALogP 2.89, HBA 4, HBD 1, PSA 67.92, QED 0.91
Compound (SMILES): Cc1cn(Cc2ccc(Cl)cc2Cl)c2c(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)cc(F)cc12
InChIKey: BFBTVZNKWXWKNZ-HWKANZROSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting in presence of 10% human serum
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 592.33, ALogP 7.33, HBA 5, HBD 1, PSA 68.17, QED 0.24
Compound (SMILES): Cc1cn(Cc2ccc3ccccc3c2)c2c(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)cc(F)cc12
InChIKey: HIZNWXUSWJBZEM-CMDGGOBGSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 60 mins repeated washing by liquid scintillation counting
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 573.5, ALogP 7.18, HBA 5, HBD 1, PSA 68.17, QED 0.22
Compound (SMILES): COc1ccc([C@]2(c3ccc(F)c(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cc1C
InChIKey: JIBQVJZSWQNHLX-HSZRJFAPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by cell-based assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 422.44, ALogP 3.37, HBA 5, HBD 1, PSA 80.81, QED 0.65
Compound (SMILES): COc1ccc(C2(c3ccc(F)c(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cc1C
InChIKey: JIBQVJZSWQNHLX-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin by FRET based peptide cleavage assay
Measurement: IC50 = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 422.44, ALogP 3.37, HBA 5, HBD 1, PSA 80.81, QED 0.65
Compound (SMILES): Cc1cccc(C)c1NC(=O)C(C)N
InChIKey: BUJAGSGYPOAWEI-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 192.26, ALogP 1.59, HBA 2, HBD 2, PSA 55.12, QED 0.75
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O
InChIKey: DMDGGSIALPNSEE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.3, ALogP 0.01, HBA 5, HBD 3, PSA 118.36, QED 0.67
Compound (SMILES): COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2
InChIKey: VRQVVMDWGGWHTJ-CQSZACIVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 328.48, ALogP 4.5, HBA 4, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F
InChIKey: WDDPHFBMKLOVOX-AYQXTPAHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 303.68, ALogP -0.35, HBA 8, HBD 3, PSA 119.31, QED 0.65
Compound (SMILES): Oc1cccc2c1O[C@H]1CCC[C@H]3CN(CCc4ccccc4)CC[C@@]231
InChIKey: ZGRGUZOYNFJORG-HARLFGEKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in rat brain homogenate
Measurement: Ki = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 349.47, ALogP 4.14, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): Sc1nc(-c2ccccc2)cs1
InChIKey: CYCKHTAVNBPQDB-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 193.3, ALogP 3.1, HBA 3, HBD 1, PSA 12.89, QED 0.69
Compound (SMILES): CCc1cc(F)c(N)c2nc(-c3ccc(P(=O)(O)O)o3)n(CC(C)C)c12
InChIKey: GSEADEUPRWQKIW-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase, muscle type (SINGLE PROTEIN), Homo sapiens
UniProt: P08237
Assay: Inhibition of phosphofructokinase AMP binding site
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.34, ALogP 3.04, HBA 5, HBD 3, PSA 114.51, QED 0.46
Compound (SMILES): COc1cccc2c1O[C@H]1CCC[C@H]3CN(C)CC[C@@]231
InChIKey: JVIMGZUQAPMHLS-NUTKFTJISA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in rat brain homogenate
Measurement: Ki = 658 nM (pChEMBL 6.179999828338623)
Descriptors: MW 273.38, ALogP 2.83, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): Nc1ccc(O)c2ccccc12
InChIKey: ABJQKDJOYSQVFX-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z6
Assay: Binding affinity to N-terminal His6-tagged KAT8 catalytic domain (125 to 458 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
Measurement: Kd = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 159.19, ALogP 2.13, HBA 2, HBD 2, PSA 46.25, QED 0.46
Compound (SMILES): CN1CC[C@]23c4cccc(O)c4O[C@H]2CCC[C@H]3C1
InChIKey: MMWJAJXGSUFPKC-PJODQICGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]OXY from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 259.35, ALogP 2.53, HBA 3, HBD 1, PSA 32.7, QED 0.78