lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN1CCc2cc(OC)cc3c2[C@H]1Cc1cccc(O)c1-3
InChIKey: PGKMOUOGPCFQTK-QGZVFWFLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from dopamine D1 receptor in rat striatum
Measurement: Ki = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 309.41, ALogP 3.93, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4snc(N)c34)cc2)c1
InChIKey: WVHLQWNTAHENFP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 628 nM (pChEMBL 6.199999809265137)
Descriptors: MW 392.46, ALogP 5.64, HBA 4, HBD 3, PSA 80.04, QED 0.42
Compound (SMILES): CSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
InChIKey: NTHMDFGHOCNNOE-ZJUUUORDSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Inhibition of human MTAP
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 293.4, ALogP 0.7, HBA 6, HBD 3, PSA 91.06, QED 0.77
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIKey: QBINMYSOQKXQQY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 412.37, ALogP 5.74, HBA 4, HBD 3, PSA 93.18, QED 0.4
Compound (SMILES): ClC(Cn1ncc2c(NCc3ccccc3)ncnc21)c1ccccc1
InChIKey: SEFWYTXTKMMUEF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of YES (unknown origin)
Measurement: Ki = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 363.85, ALogP 4.42, HBA 5, HBD 1, PSA 55.63, QED 0.52
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4onc(N)c34)cc2)c1
InChIKey: XOOCFOXUQTWFFJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 376.39, ALogP 5.17, HBA 4, HBD 3, PSA 93.18, QED 0.46
Compound (SMILES): C[C@H](CCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: XTAHWZGDBTVOMU-CBHFXPLJSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO cells by luciferase assay
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 442.66, ALogP 4.28, HBA 4, HBD 3, PSA 94.83, QED 0.55
Compound (SMILES): Fc1ccc(C(Cl)Cn2ncc3c(NCc4cccc(F)c4)ncnc32)cc1
InChIKey: VSJMCLJTKQOXFV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to human recombinant Abl by cell free assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 399.83, ALogP 4.7, HBA 5, HBD 1, PSA 55.63, QED 0.48
Compound (SMILES): NC(=O)C(c1ccccc1)(c1cccc(F)c1)c1cccc(F)c1
InChIKey: WBCHZEIUTRPOCM-UHFFFAOYSA-N
Target: Intermediate conductance calcium-activated potassium channel protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15554
Assay: Inhibition of Gardos channel in human RBC assessed as inhibition of ionomycin-stimulated [86Rb] efflux
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 323.34, ALogP 3.78, HBA 1, HBD 1, PSA 43.09, QED 0.73
Compound (SMILES): NC(=O)C(c1ccc(F)cc1)(c1cccc(F)c1)c1cccc(F)c1
InChIKey: CTLUQIBJZYPRJB-UHFFFAOYSA-N
Target: Intermediate conductance calcium-activated potassium channel protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15554
Assay: Inhibition of Gardos channel in human RBC assessed as inhibition of ionomycin-stimulated [86Rb] efflux
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 341.33, ALogP 3.92, HBA 1, HBD 1, PSA 43.09, QED 0.72
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)c1ccc(F)cc1
InChIKey: JHPLFDBQYVMFCT-UHFFFAOYSA-N
Target: Intermediate conductance calcium-activated potassium channel protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15554
Assay: Inhibition of Gardos channel in human RBC assessed as inhibition of ionomycin-stimulated [86Rb] efflux
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 305.35, ALogP 3.65, HBA 1, HBD 1, PSA 43.09, QED 0.73
Compound (SMILES): CN(C)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: CJTMNDMKZBYLNA-UHFFFAOYSA-N
Target: Intermediate conductance calcium-activated potassium channel protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15554
Assay: Inhibition of Gardos channel in human RBC assessed as inhibition of ionomycin-stimulated [86Rb] efflux
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 287.41, ALogP 4.54, HBA 1, HBD 0, PSA 3.24, QED 0.64
Compound (SMILES): NC(c1ccccc1)(c1ccccc1)c1ccccc1Cl
InChIKey: AXCRTHNDHLRNOA-UHFFFAOYSA-N
Target: Intermediate conductance calcium-activated potassium channel protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15554
Assay: Inhibition of Gardos channel in human RBC assessed as inhibition of ionomycin-stimulated [86Rb] efflux
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 293.8, ALogP 4.59, HBA 1, HBD 1, PSA 26.02, QED 0.7
Compound (SMILES): CCNC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: KYBLIFDCMOAZIH-UHFFFAOYSA-N
Target: Intermediate conductance calcium-activated potassium channel protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15554
Assay: Inhibition of Gardos channel in human RBC assessed as inhibition of ionomycin-stimulated [86Rb] efflux
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 287.41, ALogP 4.59, HBA 1, HBD 1, PSA 12.03, QED 0.68
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: AXDXVEYHEODSPN-HVATVPOCSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO cells by luciferase assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 456.65, ALogP 5.33, HBA 4, HBD 2, PSA 100.9, QED 0.52
Compound (SMILES): CCC[C@H]1C[C@@H]2CCCC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@H]3[C@H]12
InChIKey: JYYLZWZALJWCBH-HRNQFXIGSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO cells by luciferase assay
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 402.66, ALogP 7.56, HBA 1, HBD 1, PSA 37.3, QED 0.5
Compound (SMILES): O=C(O)c1cccc(-c2cnc(C(=O)CCc3ccc(-c4ccc(CN5CCOCC5)cc4)cc3)o2)n1
InChIKey: FQUUDBPRGWOYTB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 497.55, ALogP 4.75, HBA 7, HBD 1, PSA 105.76, QED 0.33
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RPKLZQLYODPWTM-LVVAJZGHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells expressing human APP695 assessed as inhibition of amyloid beta 42 production after 16 hrs by sandwich ELISA
Measurement: EC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 360.58, ALogP 6.54, HBA 1, HBD 1, PSA 37.3, QED 0.62
Compound (SMILES): CN1CCN(Cc2ccc(-c3ccc(CCC(=O)c4ncc(-c5cccc(C(=O)O)n5)o4)cc3)cc2)CC1
InChIKey: JMNFMTDESAZLRL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 510.59, ALogP 4.66, HBA 7, HBD 1, PSA 99.77, QED 0.32
Compound (SMILES): COC(=O)c1cccc(-c2cnc(C(=O)CCc3ccc(-c4ccc(CN(C)C)cc4)cc3)o2)n1
InChIKey: OQZTUXXMTHYBAE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 469.54, ALogP 5.07, HBA 7, HBD 0, PSA 85.53, QED 0.25
Compound (SMILES): Oc1ccc2[nH]ccc2c1
InChIKey: LMIQERWZRIFWNZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 133.15, ALogP 1.87, HBA 1, HBD 2, PSA 36.02, QED 0.57
Compound (SMILES): OCc1sc(Nc2ccc(F)c(C(F)(F)F)c2)nc1-c1ccncc1
InChIKey: JBSVHWCIKVSTTH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Activity at human alpha-7 nACh receptor expressed in Xenopus laevis oocyte assessed as increase in acetylcholine-induced current
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 369.34, ALogP 4.6, HBA 5, HBD 2, PSA 58.04, QED 0.66
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)Nc4ccc(F)c(C(F)(F)F)c4)cc3)c12
InChIKey: YCGPRRDWIJIAAM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 430.36, ALogP 5.88, HBA 4, HBD 3, PSA 93.18, QED 0.35
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)C(CCCCNC(=O)Cc1ccc(-c2ccccc2)cc1)NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCc1ccccc1
InChIKey: IFVMSTPAHOWZAK-VVLAOOFYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 957.19, ALogP 6.12, HBA 7, HBD 9, PSA 227.63, QED 0.02
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(-c3cccc4onc(N)c34)cc2)cc1F
InChIKey: ZLIFFWATVLSAPF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 376.39, ALogP 5.17, HBA 4, HBD 3, PSA 93.18, QED 0.46
Compound (SMILES): COc1cc(Nc2ncnc(-n3c(Nc4c(C)cccc4C)nc4ccccc43)n2)cc(OC)c1OC
InChIKey: XLLRJKPTDUSPNM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 497.56, ALogP 5.34, HBA 10, HBD 2, PSA 108.24, QED 0.29
Compound (SMILES): COc1cc2c3c(c1)-c1c(O)cccc1C[C@H]3N(C)CC2
InChIKey: UGNGRDRWDHJJJI-OAHLLOKOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from dopamine D1 receptor in rat striatum
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 281.36, ALogP 3.15, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CCN1CCc2cc(OC)cc3c2[C@H]1Cc1cccc(O)c1-3
InChIKey: OQCBYARNXRSEMX-MRXNPFEDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from dopamine D1 receptor in rat striatum
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 295.38, ALogP 3.54, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)/C=C/c4cccc(C(F)(F)F)c4)cc3)c12
InChIKey: PYKWUFWGJLDSGF-KPKJPENVSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 423.39, ALogP 5.75, HBA 4, HBD 2, PSA 81.15, QED 0.41
Compound (SMILES): NC(=O)Nc1ccc(-c2cccc3onc(N)c23)cc1
InChIKey: QKEZZTSUDGCSDM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 268.28, ALogP 2.57, HBA 4, HBD 3, PSA 107.17, QED 0.66
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)c4ccccc4)cc3)c12
InChIKey: VLNXUZCOGPVFFS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 329.36, ALogP 4.33, HBA 4, HBD 2, PSA 81.15, QED 0.59
Compound (SMILES): CSCC1CN(Cc2c[nH]c3c(N)ncnc23)C1
InChIKey: YTSGCQRBVYKQCC-UHFFFAOYSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Inhibition of human MTAP
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 263.37, ALogP 1.33, HBA 5, HBD 2, PSA 70.83, QED 0.87
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1F
InChIKey: YDVJKRJJBXTMCW-UHFFFAOYSA-N
Target: Intermediate conductance calcium-activated potassium channel protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15554
Assay: Inhibition of Gardos channel in human RBC assessed as inhibition of ionomycin-stimulated [86Rb] efflux
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 305.35, ALogP 3.65, HBA 1, HBD 1, PSA 43.09, QED 0.73
Compound (SMILES): Fc1ccc(CNc2ncnc3c2cnn3CC(Cl)c2ccc(F)cc2)cc1
InChIKey: VAORLJQUVFIABJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to human recombinant Abl by cell free assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 399.83, ALogP 4.7, HBA 5, HBD 1, PSA 55.63, QED 0.48
Compound (SMILES): CSCC1(CO)CN(Cc2c[nH]c3c(N)ncnc23)C1
InChIKey: YYIVMSWPFALBOP-UHFFFAOYSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Inhibition of human MTAP
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 293.4, ALogP 0.7, HBA 6, HBD 3, PSA 91.06, QED 0.75
Compound (SMILES): C[C@H](CCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: NGALQDLKWWSXMK-CBHFXPLJSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO cells by luciferase assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 378.6, ALogP 4.39, HBA 3, HBD 3, PSA 60.69, QED 0.68
Compound (SMILES): CNC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: IYYLZMUMLWEPGS-UHFFFAOYSA-N
Target: Intermediate conductance calcium-activated potassium channel protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15554
Assay: Inhibition of Gardos channel in human RBC assessed as inhibition of ionomycin-stimulated [86Rb] efflux
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 273.38, ALogP 4.2, HBA 1, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): CC[C@H]1C[C@@H]2CCCC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@H]3[C@H]12
InChIKey: JIEXXNYQIHBGDL-NQGRPBMFSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO cells by luciferase assay
Measurement: EC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 388.64, ALogP 7.17, HBA 1, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): COC(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: ZPGOQUZHRVSLML-UHFFFAOYSA-N
Target: Intermediate conductance calcium-activated potassium channel protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15554
Assay: Inhibition of Gardos channel in human RBC assessed as inhibition of ionomycin-stimulated [86Rb] efflux
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 302.37, ALogP 4.19, HBA 2, HBD 0, PSA 26.3, QED 0.53
Compound (SMILES): COC(=O)c1cccc(-c2cnc(C(=O)CCc3ccc(-c4ccc(CN5CCCC5)cc4)cc3)o2)n1
InChIKey: LQDJFJOKQFNSQQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 495.58, ALogP 5.6, HBA 7, HBD 0, PSA 85.53, QED 0.22
Compound (SMILES): COC(=O)c1cccc(-c2cnc(C(=O)CCc3ccc(-c4ccc(CN5CCCCC5)cc4)cc3)o2)n1
InChIKey: BSRGUZRADGKWPW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 509.61, ALogP 5.99, HBA 7, HBD 0, PSA 85.53, QED 0.2
Compound (SMILES): CN(c1ccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1OCc1ccccc1)S(C)(=O)=O
InChIKey: QPZZTRLBLFHRDW-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human SKBR3 cells by tritiated water release assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 489.94, ALogP 4.48, HBA 6, HBD 1, PSA 118.85, QED 0.37
Compound (SMILES): COC(=O)c1cccc(-c2cnc(C(=O)CCc3ccc(-c4ccc(CN5CCSCC5)cc4)cc3)o2)n1
InChIKey: BMUFJAUVAKXQFU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 527.65, ALogP 5.55, HBA 8, HBD 0, PSA 85.53, QED 0.21
Compound (SMILES): CN(c1ccc(NC(=O)C2CCCCC2)cc1OCc1ccccc1)S(C)(=O)=O
InChIKey: URTPLKFLKLZWSU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human SKBR3 cells by tritiated water release assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 416.54, ALogP 4.18, HBA 4, HBD 1, PSA 75.71, QED 0.73
Compound (SMILES): CN(c1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1OCc1ccccc1)S(C)(=O)=O
InChIKey: LGGILCMJCCOGMC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human SKBR3 cells by tritiated water release assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 479.39, ALogP 5.22, HBA 4, HBD 1, PSA 75.71, QED 0.5
Compound (SMILES): O=C(Nc1cc(Cl)ccc1O)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: OUDXRNQPVSMGDW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Activity at alpha7 nACh receptor assessed as modulation of acetylcholine-induced response
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 365.14, ALogP 5.36, HBA 2, HBD 3, PSA 61.36, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)C1C=CCC1C(c1cccc3ccccc13)N2
InChIKey: SIZWDJIHABLBSP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Activity at human alpha-7 nACh receptor expressed in Xenopus laevis oocyte assessed as increase in acetylcholine-induced current
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 376.48, ALogP 4.31, HBA 3, HBD 2, PSA 72.19, QED 0.65
Compound (SMILES): COc1cc(Nc2ncnc(-n3c(Nc4ccccc4)nc4ccccc43)n2)cc(OC)c1OC
InChIKey: OYDJAYPDIUTXRU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 469.51, ALogP 4.72, HBA 10, HBD 2, PSA 108.24, QED 0.33
Compound (SMILES): O=C(CCO[N+](=O)[O-])NCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: WULXLMMPBPDQLA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE by Ellman's assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 372.43, ALogP 2.63, HBA 6, HBD 2, PSA 106.39, QED 0.4
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)Nc4ccccc4F)cc3)c12
InChIKey: TZOUNCJSFSDDCR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 362.36, ALogP 4.86, HBA 4, HBD 3, PSA 93.18, QED 0.49
Compound (SMILES): O=c1[nH]cnc2c(CN3C[C@H](CO)[C@@H](O)C3)c[nH]c12
InChIKey: AFNHHLILYQEHKK-BDAKNGLRSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I3X4
Assay: Inhibition of Plasmodium falciparum His-tagged PNP expressed in Escherichia coli assessed as inhibitor constant for enzyme-inhibitor complex formation by measuring reduction in uric acid formation by spectrophotometric method
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 264.29, ALogP -0.96, HBA 5, HBD 4, PSA 105.24, QED 0.57
Compound (SMILES): Nc1ccc(-c2cccc3onc(N)c23)cc1
InChIKey: RBVHBTLBKSWXCF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 18840 nM (pChEMBL 4.71999979019165)
Descriptors: MW 225.25, ALogP 2.66, HBA 4, HBD 2, PSA 78.07, QED 0.62
Compound (SMILES): O=C(CO[N+](=O)[O-])NCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: FWBFWRIDEUVUDF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE
Measurement: IC50 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 358.4, ALogP 2.24, HBA 6, HBD 2, PSA 106.39, QED 0.43
Compound (SMILES): O=c1[nH]cnc2c(CN3CCC3CO)c[nH]c12
InChIKey: QFAPYNGTGQGBFQ-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 234.26, ALogP -0.18, HBA 4, HBD 3, PSA 85.01, QED 0.69
Compound (SMILES): O=C1CC(c2cccc(Br)c2)c2c(ccc3cc(Br)ccc23)O1
InChIKey: XFSJRBRIPSJKSB-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant Sirt2 expressed in Escherichia coli BL21 by fluorescent deacetylase assay
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 432.11, ALogP 5.81, HBA 2, HBD 0, PSA 26.3, QED 0.36
Compound (SMILES): O=C1CC(c2cccc(F)c2)c2c(ccc3cc(Br)ccc23)O1
InChIKey: MHYWAYRZXSMECA-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant Sirt2 expressed in Escherichia coli BL21 by fluorescent deacetylase assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 371.2, ALogP 5.18, HBA 2, HBD 0, PSA 26.3, QED 0.44
Compound (SMILES): COc1cccc(C2CC(=O)Oc3ccc4cc(Br)ccc4c32)c1
InChIKey: OYYPQOSCXFKGIR-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant Sirt2 expressed in Escherichia coli BL21 by fluorescent deacetylase assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 383.24, ALogP 5.05, HBA 3, HBD 0, PSA 35.53, QED 0.46
Compound (SMILES): O=C(O)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: DCYGAPKNVCQNOE-UHFFFAOYSA-N
Target: Intermediate conductance calcium-activated potassium channel protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15554
Assay: Inhibition of Gardos channel in human RBC assessed as inhibition of ionomycin-stimulated [86Rb] efflux
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 288.35, ALogP 4.11, HBA 1, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: GHCZAUBVMUEKKP-XROMFQGDSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC18:1 as substrate extracted from HEK293 cells preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based microplate analysis
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 449.63, ALogP 3.59, HBA 4, HBD 4, PSA 106.86, QED 0.5
Compound (SMILES): C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: SPOIYSFQOFYOFZ-BRDORRHWSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO cells by luciferase assay
Measurement: EC50 = 36700 nM (pChEMBL 4.429999828338623)
Descriptors: MW 449.63, ALogP 3.59, HBA 4, HBD 4, PSA 106.86, QED 0.5
Compound (SMILES): COC(=O)c1cccc(-c2cnc(C(=O)CCc3ccc(-c4ccc(CN5CCOCC5)cc4)cc3)o2)n1
InChIKey: XKMJKGMVRSEJOX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 511.58, ALogP 4.84, HBA 8, HBD 0, PSA 94.76, QED 0.23
Compound (SMILES): O=C(CCc1ccc(COc2ccccc2)cc1)c1ncc(-c2cccc(-c3nnn[nH]3)n2)o1
InChIKey: GHJDYBSUAPPIGA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 452.47, ALogP 4.31, HBA 8, HBD 1, PSA 119.68, QED 0.33
Compound (SMILES): O=C(CCc1ccc(-c2ccc(CN3CCCCC3)cc2)cc1)c1ncco1
InChIKey: AHCWRISPUHYQOK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 374.48, ALogP 5.14, HBA 4, HBD 0, PSA 46.34, QED 0.54
Compound (SMILES): O=C(O)c1cc(-c2cnc(C(=O)CCc3ccc(-c4ccccc4)cc3)o2)ccn1
InChIKey: FBEONRPHHRQZPY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 398.42, ALogP 4.92, HBA 5, HBD 1, PSA 93.29, QED 0.44
Compound (SMILES): CN(c1ccc(NC(=O)c2ccccc2)cc1OCc1ccccc1)S(C)(=O)=O
InChIKey: GOZWSVNBKVVIEJ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human SKBR3 cells by tritiated water release assay
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 410.5, ALogP 3.91, HBA 4, HBD 1, PSA 75.71, QED 0.64
Compound (SMILES): COC(=O)c1cc(-c2cnc(C(=O)CCc3ccc(-c4ccccc4)cc3)o2)ccn1
InChIKey: VYEDYZLNLPVPHZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 412.45, ALogP 5.01, HBA 6, HBD 0, PSA 82.29, QED 0.31
Compound (SMILES): CC(=O)Nc1ccc(N(C)S(C)(=O)=O)c(OCc2ccccc2)c1
InChIKey: NLCLNFKENWNVRH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human SKBR3 cells by tritiated water release assay
Measurement: IC50 = 16670 nM (pChEMBL 4.78000020980835)
Descriptors: MW 348.42, ALogP 2.62, HBA 4, HBD 1, PSA 75.71, QED 0.87
Compound (SMILES): O/N=C/c1ccc(-c2ccc(O)cc2)c(Cl)c1O
InChIKey: UPNYTTDLLBLJGJ-VIZOYTHASA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from purified full length human ERbeta receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 263.68, ALogP 3.23, HBA 4, HBD 3, PSA 73.05, QED 0.44
Compound (SMILES): N#Cc1c(-c2ccc(O)cc2)ccc(/C=N/O)c1O
InChIKey: WMXJVMZHYLVNJK-LZYBPNLTSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 3140 nM (pChEMBL 5.5)
Descriptors: MW 254.25, ALogP 2.44, HBA 5, HBD 3, PSA 96.84, QED 0.44
Compound (SMILES): Cc1c(-c2ccc(O)cc2)ccc(/C=N/O)c1O
InChIKey: LOEOTKPIKIUVAL-OVCLIPMQSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 7450 nM (pChEMBL 5.130000114440918)
Descriptors: MW 243.26, ALogP 2.88, HBA 4, HBD 3, PSA 73.05, QED 0.43
Compound (SMILES): CC(C)(C)C(=O)NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: NDNHQHDGXMCKAU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE by Ellman's assay
Measurement: IC50 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 353.51, ALogP 4.47, HBA 3, HBD 2, PSA 54.02, QED 0.75
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIKey: DHSKSBMVWDEGIA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 430.36, ALogP 5.88, HBA 4, HBD 3, PSA 93.18, QED 0.35
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2ccc(-c3cccc4onc(N)c34)cc2)c1
InChIKey: DLPARMNJOHFOLU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 372.43, ALogP 5.34, HBA 4, HBD 3, PSA 93.18, QED 0.45
Compound (SMILES): O=c1[nH]cnc2c(CN3[C@@H](CO)C[C@@H]3CO)c[nH]c12
InChIKey: ZZDOJITUEXBERC-RKDXNWHRSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 264.29, ALogP -0.82, HBA 5, HBD 4, PSA 105.24, QED 0.58
Compound (SMILES): O=C1CC(c2ccc(F)c(F)c2)c2c(ccc3cc(Br)ccc23)O1
InChIKey: MNFPVGPCPUSMGV-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant Sirt2 expressed in Escherichia coli BL21 by fluorescent deacetylase assay
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 389.19, ALogP 5.32, HBA 2, HBD 0, PSA 26.3, QED 0.42
Compound (SMILES): O=C1CC(c2ccc(F)cc2)c2c(ccc3cc(Br)ccc23)O1
InChIKey: MFBNNSUDQGYIGG-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant Sirt2 expressed in Escherichia coli BL21 by fluorescent deacetylase assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 371.2, ALogP 5.18, HBA 2, HBD 0, PSA 26.3, QED 0.44
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](C)C[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: WDRALMDRBRPBFL-GEVHSTDWSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO cells by luciferase assay
Measurement: EC50 = 6180 nM (pChEMBL 5.210000038146973)
Descriptors: MW 374.61, ALogP 6.78, HBA 1, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: WVULKSPCQVQLCU-BUXLTGKBSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO cells by luciferase assay
Measurement: EC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 449.63, ALogP 3.59, HBA 4, HBD 4, PSA 106.86, QED 0.5
Compound (SMILES): C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: XBSQTYHEGZTYJE-OETIFKLTSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of ephrin-A1-Fc binding to EphA2-Fc receptor (unknown origin) after 1 hr by ELISA
Measurement: IC50 = 48977.88 nM (pChEMBL 4.309999942779541)
Descriptors: MW 433.63, ALogP 4.62, HBA 3, HBD 3, PSA 86.63, QED 0.57
Compound (SMILES): O=C(O)c1ccc(-c2cnc(C(=O)CCc3ccc(COc4ccccc4)cc3)o2)nc1
InChIKey: QJKRAMFQMUMXJK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 428.44, ALogP 4.83, HBA 6, HBD 1, PSA 102.52, QED 0.38
Compound (SMILES): N#Cc1cccc(-c2cnc(C(=O)CCc3ccc(COc4ccccc4)cc3)o2)n1
InChIKey: ILNRAGIQTMVESE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 409.45, ALogP 5, HBA 6, HBD 0, PSA 89.01, QED 0.38
Compound (SMILES): O=C(O)c1cccc(-c2cnc(C(=O)CCc3ccc(COc4ccccc4)cc3)o2)n1
InChIKey: WEPRXBHWRJTPCH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 428.44, ALogP 4.83, HBA 6, HBD 1, PSA 102.52, QED 0.38
Compound (SMILES): COC(=O)c1ccc(-c2cnc(C(=O)CCc3ccc(COc4ccccc4)cc3)o2)nc1
InChIKey: XTVHOEIFUAZBAD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 442.47, ALogP 4.92, HBA 7, HBD 0, PSA 91.52, QED 0.27
Compound (SMILES): O=C(O)c1ccc(-c2cnc(C(=O)CCc3ccc(-c4ccccc4)cc3)o2)cn1
InChIKey: WNOPGYGKOFOPIM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 398.42, ALogP 4.92, HBA 5, HBD 1, PSA 93.29, QED 0.44
Compound (SMILES): O=C(CCc1ccc(-c2ccccc2)cc1)c1ncc(-c2ccncc2)o1
InChIKey: MRTNSOBARULEON-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 354.41, ALogP 5.22, HBA 4, HBD 0, PSA 55.99, QED 0.45
Compound (SMILES): COC(=O)c1ccc(-c2cnc(C(=O)CCc3ccc(-c4ccccc4)cc3)o2)cn1
InChIKey: UTWDGRQHDOERLC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 412.45, ALogP 5.01, HBA 6, HBD 0, PSA 82.29, QED 0.31
Compound (SMILES): CC(C)(CO[N+](=O)[O-])C(=O)NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: VVIZOXPPUTVPJG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE by Ellman's assay
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 414.51, ALogP 3.66, HBA 6, HBD 2, PSA 106.39, QED 0.35
Compound (SMILES): COc1ccc(CSCC(NC(=O)Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@H](CCCNC(=N)N)C(=O)NC(Cc2ccc(O)cc2)C(=O)NCCc2ccccc2)cc1
InChIKey: LPWZIUAFYHXPCS-IKPHAPBUSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 858.08, ALogP 4.86, HBA 8, HBD 8, PSA 207.76, QED 0.03
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)Nc4ccc(OC(F)(F)F)cc4)cc3)c12
InChIKey: WTKBNSXDRANLNB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 428.37, ALogP 5.62, HBA 5, HBD 3, PSA 102.41, QED 0.39
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)Nc4ccccc4)cc3)c12
InChIKey: SFNDRKNZETUTKF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 344.37, ALogP 4.72, HBA 4, HBD 3, PSA 93.18, QED 0.5
Compound (SMILES): N#Cc1cccc(C#N)c1-c1nc2c3ccc(Cl)cc3c3ccccc3c2[nH]1
InChIKey: BVFLHOOKHPFDCT-UHFFFAOYSA-N
Target: Prostaglandin E synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z7
Assay: Inhibition of human mPGES2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.82, ALogP 5.93, HBA 3, HBD 1, PSA 76.26, QED 0.37
Compound (SMILES): O=c1[nH]cnc2c(CN3CC(CO)C3)c[nH]c12
InChIKey: FADVRXOASKIWLY-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 234.26, ALogP -0.32, HBA 4, HBD 3, PSA 85.01, QED 0.68
Compound (SMILES): Cc1ccc(C2CC(=O)Oc3ccc4cc(Br)ccc4c32)cc1
InChIKey: CECHMAZZYNFPIR-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant Sirt2 expressed in Escherichia coli BL21 by fluorescent deacetylase assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 367.24, ALogP 5.35, HBA 2, HBD 0, PSA 26.3, QED 0.43
Compound (SMILES): COc1ccc(C2CC(=O)Oc3ccc4cc(Br)ccc4c32)cc1
InChIKey: RGSICWFXLDUSTE-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant Sirt2 expressed in Escherichia coli BL21 by fluorescent deacetylase assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 383.24, ALogP 5.05, HBA 3, HBD 0, PSA 35.53, QED 0.46
Compound (SMILES): O=C1CC(c2ccccc2)c2c(ccc3cc(Br)ccc23)O1
InChIKey: MJBSTCRRPXSAHA-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant Sirt2 expressed in Escherichia coli BL21 by fluorescent deacetylase assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 353.21, ALogP 5.04, HBA 2, HBD 0, PSA 26.3, QED 0.45
Compound (SMILES): C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: RFDAIACWWDREDC-FRVQLJSFSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 465.63, ALogP 2.56, HBA 5, HBD 5, PSA 127.09, QED 0.41
Compound (SMILES): COC(=O)c1cccc(-c2cnc(C(=O)CCc3ccc(COc4ccccc4)cc3)o2)n1
InChIKey: TWZQDWXRNXOOPZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 442.47, ALogP 4.92, HBA 7, HBD 0, PSA 91.52, QED 0.27
Compound (SMILES): O=C(CCc1ccc(-c2ccccc2)cc1)c1ncc(-c2cccnc2)o1
InChIKey: PERAMGSTEPXFQV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 354.41, ALogP 5.22, HBA 4, HBD 0, PSA 55.99, QED 0.45
Compound (SMILES): CN(C)C(=O)c1cnc(C(=O)CCc2ccc(COc3ccccc3)cc2)o1
InChIKey: XDCQGGSOUZIJCL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 378.43, ALogP 3.77, HBA 5, HBD 0, PSA 72.64, QED 0.56
Compound (SMILES): N#Cc1cccc(-c2cnc(C(=O)CCc3ccc(-c4ccccc4)cc3)o2)n1
InChIKey: XYWRSMJHBGUXBJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 379.42, ALogP 5.09, HBA 5, HBD 0, PSA 79.78, QED 0.44
Compound (SMILES): O=C(CCc1ccc(-c2ccccc2)cc1)c1ncc(-c2cccc(-c3nnn[nH]3)n2)o1
InChIKey: XLRBLRVHHMWTKC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 422.45, ALogP 4.4, HBA 7, HBD 1, PSA 110.45, QED 0.39
Compound (SMILES): CN(c1ccc(N)cc1OCc1ccccc1)S(C)(=O)=O
InChIKey: IRJZPGWYUARYCO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human SKBR3 cells by tritiated water release assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 306.39, ALogP 2.24, HBA 4, HBD 1, PSA 72.63, QED 0.86
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c2c(N)noc12
InChIKey: PATGADWTCHRVOQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 442.4, ALogP 5.75, HBA 5, HBD 3, PSA 102.41, QED 0.37
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)c2c(N)noc12
InChIKey: UQHQUPSFNPQLNI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 408.85, ALogP 5.38, HBA 5, HBD 3, PSA 102.41, QED 0.42
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3cccc4onc(N)c34)cc2)cc1
InChIKey: XEEJFCRYWIMJSK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 374.4, ALogP 4.73, HBA 5, HBD 3, PSA 102.41, QED 0.48
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)Nc4ccc(F)cc4)cc3)c12
InChIKey: SXSIVJXOXSHKPK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 362.36, ALogP 4.86, HBA 4, HBD 3, PSA 93.18, QED 0.49
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)cc3)c12
InChIKey: TVECXYJHKWEHKM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 412.37, ALogP 5.74, HBA 4, HBD 3, PSA 93.18, QED 0.4
Compound (SMILES): Clc1ccc(C(Cl)Cn2ncc3c(NCc4cccc(Cl)c4)ncnc32)cc1
InChIKey: GNFNBEAEFYZUBR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to human recombinant Abl by cell free assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 432.74, ALogP 5.73, HBA 5, HBD 1, PSA 55.63, QED 0.4
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: JVMCMMXFADJQKU-MMSVWBHPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Binding affinity for human Farnesoid X receptor in FRET assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 376.58, ALogP 5.51, HBA 2, HBD 2, PSA 57.53, QED 0.68
Compound (SMILES): C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: GHCZAUBVMUEKKP-GYPHWSFCSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Binding affinity for Farnesoid X Receptor (FXR)
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 449.63, ALogP 3.59, HBA 4, HBD 4, PSA 106.86, QED 0.5
Compound (SMILES): C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: HMXPOCDLAFAFNT-BHYUGXBJSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO cells by luciferase assay
Measurement: EC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 499.71, ALogP 3.4, HBA 5, HBD 4, PSA 123.93, QED 0.4
Compound (SMILES): C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: BHTRKEVKTKCXOH-LBSADWJPSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO cells by luciferase assay
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 499.71, ALogP 3.4, HBA 5, HBD 4, PSA 123.93, QED 0.4
Compound (SMILES): NC(=O)c1cnc(C(=O)CCc2ccc(COc3ccccc3)cc2)o1
InChIKey: WHDSYMHDWWQFHO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 350.37, ALogP 3.17, HBA 5, HBD 1, PSA 95.42, QED 0.63
Compound (SMILES): CNC(=O)c1cnc(C(=O)CCc2ccc(COc3ccccc3)cc2)o1
InChIKey: OBJGSMUQARVNEZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 364.4, ALogP 3.43, HBA 5, HBD 1, PSA 81.43, QED 0.62
Compound (SMILES): O=C(O)c1cnc(C(=O)CCc2ccc(COc3ccccc3)cc2)o1
InChIKey: UCEFMBAVESDXLY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 351.36, ALogP 3.77, HBA 5, HBD 1, PSA 89.63, QED 0.62
Compound (SMILES): COC(=O)c1cnc(C(=O)CCc2ccc(COc3ccccc3)cc2)o1
InChIKey: SYPJJJXIOQYZFI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 365.39, ALogP 3.86, HBA 6, HBD 0, PSA 78.63, QED 0.45
Compound (SMILES): NC(=O)c1cccc(-c2cnc(C(=O)CCc3ccc(-c4ccccc4)cc3)o2)n1
InChIKey: RPRLFQHQONUUBM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 397.43, ALogP 4.32, HBA 5, HBD 1, PSA 99.08, QED 0.47
Compound (SMILES): NC(=O)c1ccc(-c2cnc(C(=O)CCc3ccc(-c4ccccc4)cc3)o2)nc1
InChIKey: LWDPJRHTOVTKHC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 397.43, ALogP 4.32, HBA 5, HBD 1, PSA 99.08, QED 0.47
Compound (SMILES): O=C(O)c1ccc(-c2cnc(C(=O)CCc3ccc(-c4ccccc4)cc3)o2)nc1
InChIKey: CVOSDUCHKJYVLR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 398.42, ALogP 4.92, HBA 5, HBD 1, PSA 93.29, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2OCc2ccccc2)cc1
InChIKey: ZVMRWKXRHFYMEO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human SKBR3 cells by tritiated water release assay
Measurement: IC50 = 17370 nM (pChEMBL 4.760000228881836)
Descriptors: MW 398.44, ALogP 4.28, HBA 5, HBD 1, PSA 98.54, QED 0.47