lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(C2(O)CCCCC2N2CCC3(CC2)C(=O)NCC3c2ccc(F)cc2)c1
InChIKey: OVDBMYJIRRBBKC-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human GlyT1 by radiometric assay
Measurement: EC50 = 5301 nM (pChEMBL 5.28000020980835)
Descriptors: MW 452.57, ALogP 3.96, HBA 4, HBD 2, PSA 61.8, QED 0.74
Compound (SMILES): CN1CC[C@]23c4c5ccc(OS(=O)(=O)O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIKey: UEMQCYWLMNLODZ-KOFBORESSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of radiolabeled DAMGO from mu opioid receptor in Hartley guinea pig brain
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 365.41, ALogP 0.67, HBA 6, HBD 2, PSA 96.3, QED 0.59
Compound (SMILES): O=C1NCC(c2ccc(F)cc2)C12CCN(C1CCCCC1c1ccc(C(F)(F)F)cc1)CC2
InChIKey: PVOQECFBMXMROP-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at GlyT1
Measurement: EC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 474.54, ALogP 5.87, HBA 2, HBD 1, PSA 32.34, QED 0.56
Compound (SMILES): CCOc1ccccc1O[C@H](c1ccccc1)[C@H]1CNCCO1
InChIKey: CBQGYUDMJHNJBX-RTBURBONSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in HEK293 cells assessed as reduction in ASP+ uptake incubated for 20 mins before ASP+ addition and measured after 90 mins by scintillation counting method
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 313.4, ALogP 3.19, HBA 4, HBD 1, PSA 39.72, QED 0.89
Compound (SMILES): Cc1ccccc1C1(N2CCC3(CC2)C(=O)NCC3c2ccc(F)cc2)CCCCC1
InChIKey: HQSPTAIHUHMQIB-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at GlyT1
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 420.57, ALogP 5.29, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): FC(F)(F)Oc1ccccc1CC(c1ccccc1)N1CCNCC1
InChIKey: GYZLMHZBYPNULH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 350.38, ALogP 3.77, HBA 3, HBD 1, PSA 24.5, QED 0.89
Compound (SMILES): O=C(NO)Nc1ccc(Cl)c(Cl)c1
InChIKey: VKYZMAVGJARVPE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 221.04, ALogP 2.5, HBA 2, HBD 3, PSA 61.36, QED 0.5
Compound (SMILES): O=C1NCC(c2ccc(F)cc2)C12CCN(C1CCCCC1(O)c1ccccc1F)CC2
InChIKey: ZIAARSYQGHGCKV-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human GlyT1 by radiometric assay
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 440.53, ALogP 4.09, HBA 3, HBD 2, PSA 52.57, QED 0.76
Compound (SMILES): CCCC1CNC(=O)C12CCN(C1(c3ccccc3)CCCCC1)CC2
InChIKey: XNZWDRHJBZFXLY-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at GlyT1
Measurement: EC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 354.54, ALogP 4.47, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): O=C1NCC(c2ccccc2)C12CCN(C1CCCCC1c1ccccc1)CC2
InChIKey: MMAYPVADBNWURJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at GlyT1
Measurement: EC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 388.56, ALogP 4.71, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): COc1ccccc1CC(c1ccccc1)N1CCNCC1
InChIKey: PFTJCYRHNKTTTO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 296.41, ALogP 2.88, HBA 3, HBD 1, PSA 24.5, QED 0.92
Compound (SMILES): CCCOc1ccccc1CC(c1ccccc1)N1CCNCC1
InChIKey: PSIGDYKJTYBHDY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 324.47, ALogP 3.66, HBA 3, HBD 1, PSA 24.5, QED 0.84
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@H](OS(=O)(=O)O)CC[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: UFGYWOICNCSHBB-XSSYPUMDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of radiolabeled DAMGO from mu opioid receptor in Hartley guinea pig brain
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 381.45, ALogP 1.55, HBA 6, HBD 1, PSA 85.3, QED 0.8
Compound (SMILES): COc1ccc(C2(O)CCCCC2N2CCC3(CC2)C(=O)NCC3c2ccc(F)cc2)cc1
InChIKey: ZYEFPZVKGCDVEY-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human GlyT1 by radiometric assay
Measurement: EC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 452.57, ALogP 3.96, HBA 4, HBD 2, PSA 61.8, QED 0.74
Compound (SMILES): O=C1NC[C@@H](c2ccccc2)C12CCN([C@H]1CCCC[C@H]1c1ccccc1)CC2
InChIKey: MMAYPVADBNWURJ-HJOGWXRNSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at GlyT2
Measurement: EC50 = 39630 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.56, ALogP 4.71, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): O=C1NCC(c2ccccc2)C12CCN(C1(c3ccccc3)CCOCC1)CC2
InChIKey: UQZKADKVZVDMTP-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at GlyT1
Measurement: EC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 390.53, ALogP 3.69, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1(c3ccccc3)CCCCC1)CC2
InChIKey: QUNZJRVGBKYQDV-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at GlyT1
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 389.54, ALogP 4.27, HBA 3, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): Cc1ccccc1C1(O)CCCCC1N1CCC2(CC1)C(=O)NCC2c1ccc(F)cc1
InChIKey: YOPNTSIGLQHKEH-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human GlyT1 by radiometric assay
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 436.57, ALogP 4.26, HBA 3, HBD 2, PSA 52.57, QED 0.76
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3nsc4ncnc(N)c34)cc2)c1
InChIKey: FKFACVZGGDYEHZ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2
Measurement: IC50 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 376.45, ALogP 4.29, HBA 6, HBD 3, PSA 105.82, QED 0.49
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1)cc1[nH]c3ccc(O)cc3c21
InChIKey: IAUZTOZLTFSMIE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 328.33, ALogP 3.58, HBA 3, HBD 3, PSA 82.19, QED 0.47
Compound (SMILES): Nc1ncnc2snc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIKey: CBCKPZZVJQHROG-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 448.4, ALogP 5.14, HBA 6, HBD 3, PSA 105.82, QED 0.38
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](OS(=O)(=O)O)CC[C@H]3[C@H]1C5
InChIKey: QTALQTUQMLSRSG-KBQPJGBKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of radiolabeled DAMGO from mu opioid receptor in Hartley guinea pig brain
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 367.42, ALogP 1.25, HBA 6, HBD 2, PSA 96.3, QED 0.76
Compound (SMILES): CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OS(=O)(=O)O)CC[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: YATYBWXTHXFYJT-SSTWWWIQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of radiolabeled DAMGO from mu opioid receptor in Hartley guinea pig brain
Measurement: Ki = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 409.46, ALogP 1.47, HBA 7, HBD 1, PSA 102.37, QED 0.45
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3nsc4ncnc(N)c34)cc2)c1
InChIKey: QKPLUKMJEKRAJD-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IW41
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPKAPK5
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 394.44, ALogP 4.43, HBA 6, HBD 3, PSA 105.82, QED 0.48
Compound (SMILES): CN1CC[C@]23c4c5ccc(OC(=O)c6ccccc6)c4O[C@H]2[C@@H](OS(=O)(=O)O)CC[C@H]3[C@H]1C5
InChIKey: YEYZQNSVGVDYOU-MJFIPZRTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of radiolabeled DAMGO from mu opioid receptor in Hartley guinea pig brain
Measurement: Ki = 61.8 nM (pChEMBL 7.210000038146973)
Descriptors: MW 471.53, ALogP 2.76, HBA 7, HBD 1, PSA 102.37, QED 0.41
Compound (SMILES): CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OS(=O)(=O)[O-])C=C[C@H]4[C@@H](C2)[N+](C)(C)CC[C@@]341
InChIKey: QNHZSCHPVZZALI-BKRJIHRRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of radiolabeled DAMGO from mu opioid receptor in Hartley guinea pig brain
Measurement: Ki = 34.2 nM (pChEMBL 7.46999979019165)
Descriptors: MW 421.47, ALogP 1.05, HBA 7, HBD 0, PSA 101.96, QED 0.18
Compound (SMILES): CC1(C)CCC[C@]2(C)O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC[C@]4(C)c6c(OS(=O)(=O)[O-])ccc(OS(=O)(=O)[O-])c6C[C@@H]54)[C@]3(C)CC[C@@H]12.[Na+].[Na+]
InChIKey: LLFWGACFIWPWDA-TZYHAVDYSA-L
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of kinesin ATPase activity by enzyme-linked inorganic phosphate detection assay with 5 mins pre-incubation
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 694.95, ALogP 7.88, HBA 7, HBD 2, PSA 136.43, QED 0.3
Compound (SMILES): O=C1NCC(c2ccc(F)cc2)C12CCN(C1(c3cccc(F)c3)CCCCC1)CC2
InChIKey: POAHFMHBQCXHLU-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at GlyT1
Measurement: EC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 424.54, ALogP 5.12, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCCCC1c1ccccc1)CC2
InChIKey: XMWPUEPUQVYCIC-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human GlyT1 by radiometric assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 389.54, ALogP 4.14, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCCCC1(O)c1ccccc1)CC2
InChIKey: BONFVDJOYDFOEN-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human GlyT1 by radiometric assay
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 405.54, ALogP 3.25, HBA 4, HBD 2, PSA 55.81, QED 0.82
Compound (SMILES): C[N+]1(C)CC[C@]23c4c5ccc(OC(=O)c6ccccc6)c4O[C@H]2[C@@H](OS(=O)(=O)[O-])C=C[C@H]3[C@H]1C5
InChIKey: RMPWVEGPFQZBPZ-SDSLYQAOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of radiolabeled DAMGO from mu opioid receptor in Hartley guinea pig brain
Measurement: Ki = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 483.54, ALogP 2.34, HBA 7, HBD 0, PSA 101.96, QED 0.16
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@H](OS(=O)(=O)O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: JIYGLXDCNSTUSY-XSSYPUMDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of radiolabeled DAMGO from mu opioid receptor in Hartley guinea pig brain
Measurement: Ki = 38.7 nM (pChEMBL 7.409999847412109)
Descriptors: MW 379.43, ALogP 1.33, HBA 6, HBD 1, PSA 85.3, QED 0.63
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](OS(=O)(=O)O)C=C[C@H]3[C@H]1C5
InChIKey: FSUXDJDFTDDUJZ-KBQPJGBKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of radiolabeled DAMGO from mu opioid receptor in Hartley guinea pig brain
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 365.41, ALogP 1.03, HBA 6, HBD 2, PSA 96.3, QED 0.6
Compound (SMILES): Cc1ccc(C2(O)CCCCC2N2CCC3(CC2)C(=O)NCC3c2ccc(F)cc2)cc1
InChIKey: TZARPZJTYSMAPS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human GlyT1 by radiometric assay
Measurement: EC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 436.57, ALogP 4.26, HBA 3, HBD 2, PSA 52.57, QED 0.76
Compound (SMILES): CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OS(=O)(=O)O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: AVTOGXGTGWUJBM-SSTWWWIQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of radiolabeled DAMGO from mu opioid receptor in Hartley guinea pig brain
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 407.44, ALogP 1.24, HBA 7, HBD 1, PSA 102.37, QED 0.35
Compound (SMILES): CCC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OS(=O)(=O)O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: LWKYBVFQVUJKDT-ILIJTDRLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of radiolabeled DAMGO from mu opioid receptor in Hartley guinea pig brain
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 421.47, ALogP 1.63, HBA 7, HBD 1, PSA 102.37, QED 0.34
Compound (SMILES): O=C1NC[C@H](c2ccc(F)cc2)C12CCN([C@@H]1CCCC[C@@H]1c1ccc(F)cc1)CC2
InChIKey: YUWXDNRDMDDSJC-WXFUMESZSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at GlyT1
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 424.54, ALogP 4.99, HBA 2, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): COc1ccc(C2=NC(c3ccccc3)CO2)cc1
InChIKey: CKDXMDQLLTWLHF-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 253.3, ALogP 3.21, HBA 3, HBD 0, PSA 30.82, QED 0.84
Compound (SMILES): O=C1NCC(c2ccccc2)C12CCN(C1(c3ccccc3)CCCCC1)CC2
InChIKey: NIYJVXAHKUYVGS-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]NOP from human NOP receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.56, ALogP 4.84, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): CC(C)C(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OS(=O)(=O)O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: GABBKMMVICEZHE-AYHJQLAQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of radiolabeled DAMGO from mu opioid receptor in Hartley guinea pig brain
Measurement: Ki = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 435.5, ALogP 1.88, HBA 7, HBD 1, PSA 102.37, QED 0.33
Compound (SMILES): CN1CC[C@]23c4c5ccc(OC(=O)C(C)(C)C)c4O[C@H]2[C@@H](OS(=O)(=O)O)C=C[C@H]3[C@H]1C5
InChIKey: NEUKRIIKAHFBFQ-JYSMHPMOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of radiolabeled DAMGO from mu opioid receptor in Hartley guinea pig brain
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 449.53, ALogP 2.27, HBA 7, HBD 1, PSA 102.37, QED 0.32
Compound (SMILES): O=C1NC[C@@H](c2ccc(F)cc2)C12CCN([C@@H]1CCCC[C@@H]1c1ccc(F)cc1)CC2
InChIKey: YUWXDNRDMDDSJC-TZRRMPRUSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at GlyT1
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 424.54, ALogP 4.99, HBA 2, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): CN1CC[C@]23c4c5ccc(OC(=O)c6ccccc6)c4O[C@H]2[C@@H](OS(=O)(=O)O)C=C[C@H]3[C@H]1C5
InChIKey: IQMPFHWIBSSPBS-MJFIPZRTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of radiolabeled DAMGO from mu opioid receptor in Hartley guinea pig brain
Measurement: Ki = 36.9 nM (pChEMBL 7.429999828338623)
Descriptors: MW 469.52, ALogP 2.54, HBA 7, HBD 1, PSA 102.37, QED 0.32
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3ccc(O)cc3c21
InChIKey: DPEXRCOBPACFOO-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP2K2
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 362.77, ALogP 4.23, HBA 3, HBD 3, PSA 82.19, QED 0.44
Compound (SMILES): C=CCN1CCC23c4c5ccc(O)c4O[C@@H]2/C(=N/NC(=O)c2ccccc2)CCC3(O)C1C5
InChIKey: AKXCFAYOTIEFOH-SOJWNWKASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of radiolabeled DAMGO from mu opioid receptor in Hartley guinea pig brain
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 445.52, ALogP 2.52, HBA 6, HBD 3, PSA 94.39, QED 0.5
Compound (SMILES): CO/N=C(/c1ccc(Cl)cc1)C(O)CN1CCN(c2ccccn2)CC1
InChIKey: QIVGZELWYADNGV-QOCHGBHMSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]A-369508 from human recombinant D4.4 receptor expressed in HEK293 cell membrane
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 374.87, ALogP 2.27, HBA 6, HBD 1, PSA 61.19, QED 0.62
Compound (SMILES): CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1cc(F)cc(F)c1
InChIKey: DWXTXKLKQKWXGL-NKFKGCMQSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]A-369508 from human recombinant D4.4 receptor expressed in HEK293 cell membrane
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 360.41, ALogP 2.92, HBA 5, HBD 0, PSA 40.96, QED 0.59
Compound (SMILES): CC(C)(C)c1nnc2ccc(-c3ocnc3-c3ccc(F)cc3F)cn12
InChIKey: XTZMVZVCDOJUJH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.36, ALogP 4.63, HBA 5, HBD 0, PSA 56.22, QED 0.53
Compound (SMILES): CO/N=C(\CN1CCN(c2ccccn2)CC1)c1ccc(F)cc1
InChIKey: FHPKNBFLJRFJBV-HEHNFIMWSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]A-369508 from human recombinant D4.4 receptor expressed in HEK293 cell membrane
Measurement: Ki = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 328.39, ALogP 2.39, HBA 5, HBD 0, PSA 40.96, QED 0.62
Compound (SMILES): CC(C)c1nnc2ccc(-c3ocnc3-c3ccccc3)cn12
InChIKey: GGUWFBJTYKFSCP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.35, ALogP 4.17, HBA 5, HBD 0, PSA 56.22, QED 0.57
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccc(F)c(Cl)c1
InChIKey: LTECTMXOGCEIFY-PTGBLXJZSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]A-369508 from human recombinant D4.4 receptor expressed in HEK293 cell membrane
Measurement: Ki = 71.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 376.86, ALogP 3.44, HBA 5, HBD 0, PSA 40.96, QED 0.57
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OCC1CCP(O)(=S)O1
InChIKey: HGTUZBIEGDZLRZ-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Activity at human LPA1 receptor expressed in RH7777 cells by calcium mobilization assay
Measurement: Ki = 314 nM (pChEMBL 6.5)
Descriptors: MW 406.57, ALogP 6.1, HBA 4, HBD 1, PSA 55.76, QED 0.19
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1CC(F)P(=O)(O)O1
InChIKey: UGBUOUYFLYVPPG-BGERDNNASA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Activity at human LPA1 receptor expressed in RH7777 cells by calcium mobilization assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 436.55, ALogP 7.06, HBA 4, HBD 1, PSA 72.83, QED 0.14
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: SQHFBAQRSSHFTD-PTGBLXJZSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]A-369508 from human recombinant D4.4 receptor expressed in HEK293 cell membrane
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 393.32, ALogP 3.95, HBA 5, HBD 0, PSA 40.96, QED 0.55
Compound (SMILES): CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1cccc(C#N)c1
InChIKey: LUUFOYDIFHDVPM-NMWGTECJSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]A-369508 from human recombinant D4.4 receptor expressed in HEK293 cell membrane
Measurement: Ki = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 349.44, ALogP 2.52, HBA 6, HBD 0, PSA 64.75, QED 0.59
Compound (SMILES): CO/N=C(\CCN1CCC(c2ccccn2)CC1)c1ccc(Cl)cc1
InChIKey: NVASSRJOXRMBMU-BSYVCWPDSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]A-369508 from human recombinant D4.4 receptor expressed in HEK293 cell membrane
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 357.89, ALogP 4.36, HBA 4, HBD 0, PSA 37.72, QED 0.57
Compound (SMILES): CCNc1nnc2ccc(-c3ocnc3-c3ccc(F)cc3)cn12
InChIKey: IWELIULLJBIPIQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.33, ALogP 3.62, HBA 6, HBD 1, PSA 68.25, QED 0.62
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1
InChIKey: BJBRHHUYMNBENN-RELWKKBWSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]A-369508 from human recombinant D4.4 receptor expressed in HEK293 cell membrane
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 342.42, ALogP 2.78, HBA 5, HBD 0, PSA 40.96, QED 0.6
Compound (SMILES): CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1
InChIKey: BJBRHHUYMNBENN-PYCFMQQDSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]A-369508 from human recombinant D4.4 receptor expressed in HEK293 cell membrane
Measurement: Ki = 53.3 nM (pChEMBL 7.269999980926514)
Descriptors: MW 342.42, ALogP 2.78, HBA 5, HBD 0, PSA 40.96, QED 0.6
Compound (SMILES): CO/N=C(/CCN1CCC(c2ccccn2)CC1)c1ccc(Cl)cc1
InChIKey: NVASSRJOXRMBMU-ATJXCDBQSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]A-369508 from human recombinant D4.4 receptor expressed in HEK293 cell membrane
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 357.89, ALogP 4.36, HBA 4, HBD 0, PSA 37.72, QED 0.57
Compound (SMILES): CC(C)c1nnc2ccc(-c3ocnc3-c3cc(F)c(F)cc3F)cn12
InChIKey: WAFVJSSWBCFXDX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.32, ALogP 4.59, HBA 5, HBD 0, PSA 56.22, QED 0.5
Compound (SMILES): CC(C)c1nnc2ccc(-c3c[nH]nc3-c3cc(F)ccc3F)cn12
InChIKey: XQFBFBBFUGBKRH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.35, ALogP 4.19, HBA 4, HBD 1, PSA 58.87, QED 0.61
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccc(Cl)cc1
InChIKey: POFLPPAPIQKZSF-RELWKKBWSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]A-369508 from human recombinant D4.4 receptor expressed in HEK293 cell membrane
Measurement: Ki = 38.2 nM (pChEMBL 7.420000076293945)
Descriptors: MW 358.87, ALogP 3.3, HBA 5, HBD 0, PSA 40.96, QED 0.59
Compound (SMILES): CO/N=C(/c1ccc(Cl)cc1)C(C)CN1CCN(c2ccccn2)CC1
InChIKey: RKKWMBWRDQJXBM-BSYVCWPDSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 372.9, ALogP 3.54, HBA 5, HBD 0, PSA 40.96, QED 0.57
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(-c3csc(N4CCNCC4)n3)cc2)c1
InChIKey: BJXUTJHNAOJFQL-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 473.65, ALogP 4.66, HBA 6, HBD 2, PSA 81.05, QED 0.47
Compound (SMILES): CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2cccc(-c3csc(N4CCN(C(C)(C)C)CC4)n3)c2)c1
InChIKey: NSIRSTDMOKGKBU-HHHXNRCGSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 529.75, ALogP 6.17, HBA 6, HBD 1, PSA 72.26, QED 0.35
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1cc(F)cc(F)c1
InChIKey: DWXTXKLKQKWXGL-PTGBLXJZSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]A-369508 from human recombinant D4.4 receptor expressed in HEK293 cell membrane
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 360.41, ALogP 2.92, HBA 5, HBD 0, PSA 40.96, QED 0.59
Compound (SMILES): CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2cccc(-c3csc(CN4CCNCC4)n3)c2)c1
InChIKey: GGQXMEFMGFPZJK-RUZDIDTESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 487.67, ALogP 4.65, HBA 6, HBD 2, PSA 81.05, QED 0.43
Compound (SMILES): CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2cccc(-c3csc(N4CCC(N(C)C)C4)n3)c2)c1
InChIKey: SZQZHZOCBPSZIO-FXDYGKIASA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 501.7, ALogP 5.39, HBA 6, HBD 1, PSA 72.26, QED 0.4
Compound (SMILES): CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.O=S(=O)(O)O
InChIKey: KDQAABAKXDWYSZ-PNYVAJAMSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 810.99, ALogP 3.99, HBA 12, HBD 3, PSA 154.1, QED 0.18
Compound (SMILES): CC(C)c1nnc2ccc(-c3ocnc3-c3ccc(F)cc3Cl)cn12
InChIKey: DSKANFBRGYWCHD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.79, ALogP 4.97, HBA 5, HBD 0, PSA 56.22, QED 0.52
Compound (SMILES): CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1ccc(Cl)c(C)c1
InChIKey: JBGZQAPZRJHZNZ-NMWGTECJSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]A-369508 from human recombinant D4.4 receptor expressed in HEK293 cell membrane
Measurement: Ki = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 372.9, ALogP 3.61, HBA 5, HBD 0, PSA 40.96, QED 0.57
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2cccc(-c3csc(N4CCN(C)CC4)n3)c2)c1
InChIKey: HLFQRRCBSFVYFQ-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 487.67, ALogP 5, HBA 6, HBD 1, PSA 72.26, QED 0.45
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccc(C)c(C)c1
InChIKey: MRMGHZXOIGVEQW-BSYVCWPDSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]A-369508 from human recombinant D4.4 receptor expressed in HEK293 cell membrane
Measurement: Ki = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 352.48, ALogP 3.26, HBA 5, HBD 0, PSA 40.96, QED 0.59
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2cccc(-c3csc(N4CCNCC4)n3)c2)c1
InChIKey: OXTNJKCSQHCZQO-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 473.65, ALogP 4.66, HBA 6, HBD 2, PSA 81.05, QED 0.47
Compound (SMILES): CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1cccnc1
InChIKey: XSMJOXYQXGOXQV-FXBPSFAMSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]A-369508 from human recombinant D4.4 receptor expressed in HEK293 cell membrane
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 325.42, ALogP 2.04, HBA 6, HBD 0, PSA 53.85, QED 0.6
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1C)c1ccc(Cl)cc1
InChIKey: MLMRVUPVIXISEB-FCDQGJHFSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]A-369508 from human recombinant D4.4 receptor expressed in HEK293 cell membrane
Measurement: Ki = 67.1 nM (pChEMBL 7.170000076293945)
Descriptors: MW 372.9, ALogP 3.69, HBA 5, HBD 0, PSA 40.96, QED 0.57
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)OCC1CCP(O)(=S)O1
InChIKey: YZILIQNNTIKUCA-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Activity at human LPA3 receptor expressed in RH7777 cells by calcium mobilization assay
Measurement: Ki = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 434.62, ALogP 6.88, HBA 4, HBD 1, PSA 55.76, QED 0.14
Compound (SMILES): CO/N=C(\c1ccc(Cl)cc1)C(O)CN1CCN(c2ccccn2)CC1
InChIKey: QIVGZELWYADNGV-ZBJSNUHESA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]A-369508 from human recombinant D4.4 receptor expressed in HEK293 cell membrane
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 374.87, ALogP 2.27, HBA 6, HBD 1, PSA 61.19, QED 0.62
Compound (SMILES): CO/N=C(/c1ccc(Cl)cc1)C(CNOC)CN1CCN(c2ccccn2)CC1
InChIKey: AXJMLTACSVSDBA-DAFNUICNSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]A-369508 from human recombinant D4.4 receptor expressed in HEK293 cell membrane
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 417.94, ALogP 2.67, HBA 7, HBD 1, PSA 62.22, QED 0.5
Compound (SMILES): CC(C)(C)c1nnc2ccc(-c3ocnc3-c3cc(F)c(F)cc3F)cn12
InChIKey: VNZJNPIWZYMGAO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.35, ALogP 4.77, HBA 5, HBD 0, PSA 56.22, QED 0.48
Compound (SMILES): N#CCO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccccc1
InChIKey: LWLGSWADZDNDOB-FCDQGJHFSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]A-369508 from human recombinant D4.4 receptor expressed in HEK293 cell membrane
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 349.44, ALogP 2.54, HBA 6, HBD 0, PSA 64.75, QED 0.44
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)s1
InChIKey: CRWJSQKQKOMKTJ-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 437.93, ALogP 4.2, HBA 6, HBD 3, PSA 113.08, QED 0.53
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccccc1
InChIKey: XGPLYCXGOOHULQ-DYTRJAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]A-369508 from human recombinant D4.4 receptor expressed in HEK293 cell membrane
Measurement: Ki = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 324.43, ALogP 2.64, HBA 5, HBD 0, PSA 40.96, QED 0.6
Compound (SMILES): N#CC1=C(/N=C\c2ccc(-c3ccc(C(=O)O)c(Cl)c3)o2)SC2CCCCC12
InChIKey: KIBZYGPSCVIUCQ-MYKKPKGFSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein
Measurement: IC50 = 46200 nM (pChEMBL 4.329999923706055)
Descriptors: MW 412.9, ALogP 5.76, HBA 5, HBD 1, PSA 86.59, QED 0.64
Compound (SMILES): Cc1ccc(C)n1-c1ccc(C(=O)O)c(O)c1
InChIKey: WAYCNXGAKFXIKA-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Binding affinity to Anthrax lethal factor
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 231.25, ALogP 2.5, HBA 3, HBD 2, PSA 62.46, QED 0.83
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(CCC(=O)O)C2=O)cc1Br
InChIKey: KHUCIKRVCMDNPU-XFFZJAGNSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Anthrax lethal factor activity by HPLC assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 402.29, ALogP 3.13, HBA 5, HBD 1, PSA 66.84, QED 0.6
Compound (SMILES): CCO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccccc1
InChIKey: RBMOPDXMDCXDDP-ZBJSNUHESA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]A-369508 from human recombinant D4.4 receptor expressed in HEK293 cell membrane
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 338.46, ALogP 3.03, HBA 5, HBD 0, PSA 40.96, QED 0.57
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1cccc(F)c1
InChIKey: GKDKMENNKYXYAC-RELWKKBWSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]A-369508 from human recombinant D4.4 receptor expressed in HEK293 cell membrane
Measurement: Ki = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 342.42, ALogP 2.78, HBA 5, HBD 0, PSA 40.96, QED 0.6
Compound (SMILES): N=C(N)c1ccc(CNC(=O)C2(NC(=O)[C@H](NCC(=O)O)C3CCCCC3)Cc3ccccc3C2)cc1
InChIKey: UZAYUOPBAIRPKQ-XMMPIXPASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Competitive inhibition of human thrombin using S-2366 as substrate
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 505.62, ALogP 1.86, HBA 5, HBD 6, PSA 157.4, QED 0.21
Compound (SMILES): Cc1ccc(C)n1-c1cccc(C(=O)O)c1
InChIKey: NJPUZFUOUGTNOV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 215.25, ALogP 2.79, HBA 2, HBD 1, PSA 42.23, QED 0.84
Compound (SMILES): CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1cccc(F)c1
InChIKey: GKDKMENNKYXYAC-PYCFMQQDSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]A-369508 from human recombinant D4.4 receptor expressed in HEK293 cell membrane
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 342.42, ALogP 2.78, HBA 5, HBD 0, PSA 40.96, QED 0.6
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1cccc(Cl)c1
InChIKey: RZGMDABPMIFSBV-RELWKKBWSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]A-369508 from human recombinant D4.4 receptor expressed in HEK293 cell membrane
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 358.87, ALogP 3.3, HBA 5, HBD 0, PSA 40.96, QED 0.59
Compound (SMILES): COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3cc(OC)c(OCCN4CCN(C)CC4)c(OC)c3)n2)c(OC)c1
InChIKey: QRDWGUVCGQETNO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck in presence of 0.5 uM ATP by HTRF kinase assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 672.78, ALogP 5.83, HBA 12, HBD 1, PSA 119.98, QED 0.18
Compound (SMILES): COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3cc(OC)c(OCCN4CCOCC4)c(OC)c3)n2)c(OC)c1
InChIKey: GWYGTWXYFRMPAH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck in presence of 0.5 uM ATP by HTRF kinase assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 659.74, ALogP 5.92, HBA 12, HBD 1, PSA 125.97, QED 0.18
Compound (SMILES): COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(OCCN4CCCCC4)cc3)n2)c(OC)c1
InChIKey: DPLQMNPQGDUUNM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck in presence of 0.5 uM ATP by HTRF kinase assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 597.72, ALogP 7.06, HBA 9, HBD 1, PSA 98.28, QED 0.19
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)N[C@H]1CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(=O)c2ccccc2NC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O)C(=O)O
InChIKey: CRHBMWWUIIIARO-DSJSUDNGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1b
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 892.07, ALogP 2.44, HBA 9, HBD 9, PSA 287.33, QED 0.12
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1cccc(C)c1
InChIKey: JGJKGZVAKNHAAR-ZBJSNUHESA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]A-369508 from human recombinant D4.4 receptor expressed in HEK293 cell membrane
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 338.46, ALogP 2.95, HBA 5, HBD 0, PSA 40.96, QED 0.6
Compound (SMILES): COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(OCCCN4CCN(C)CC4)c(OC)c3)n2)c(OC)c1
InChIKey: YOVKYZJMWCAPJA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck in presence of 0.5 uM ATP by HTRF kinase assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 656.78, ALogP 6.22, HBA 11, HBD 1, PSA 110.75, QED 0.17
Compound (SMILES): COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3cc(OC)c(OCCCN4CCN(C)CC4)c(OC)c3)n2)c(OC)c1
InChIKey: VSJXTUFWPAOYLC-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 686.81, ALogP 6.22, HBA 12, HBD 1, PSA 119.98, QED 0.15
Compound (SMILES): COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(OCCCN4CCN(C)CC4)c(F)c3)n2)c(OC)c1
InChIKey: UPXVJAHQYQWZKZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck in presence of 0.5 uM ATP by HTRF kinase assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 644.75, ALogP 6.35, HBA 10, HBD 1, PSA 101.52, QED 0.18
Compound (SMILES): COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(OCCCN4CCCCC4)c(F)c3)n2)c(OC)c1
InChIKey: XCEDFZFYFQZOMX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck in presence of 0.5 uM ATP by HTRF kinase assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 629.73, ALogP 7.59, HBA 9, HBD 1, PSA 98.28, QED 0.16
Compound (SMILES): CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1cccc(C)c1
InChIKey: JGJKGZVAKNHAAR-QOCHGBHMSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]A-369508 from human recombinant D4.4 receptor expressed in HEK293 cell membrane
Measurement: Ki = 32.1 nM (pChEMBL 7.489999771118164)
Descriptors: MW 338.46, ALogP 2.95, HBA 5, HBD 0, PSA 40.96, QED 0.6
Compound (SMILES): N=C1S/C(=C\c2ccc(-c3ccc(O)c(C(=O)O)c3)o2)C(=O)N1c1nccs1
InChIKey: RJZWEPFYPQHKQE-PUOZGBORSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 72300 nM (pChEMBL 4.139999866485596)
Descriptors: MW 413.44, ALogP 3.86, HBA 8, HBD 3, PSA 127.72, QED 0.55
Compound (SMILES): O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)/C(=N\c2nc3ccccc3s2)C1
InChIKey: WVHHDPGQZGEEGP-CYVLTUHYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Anthrax lethal factor activity by microplate assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 416.44, ALogP 2.92, HBA 7, HBD 2, PSA 132.52, QED 0.62
Compound (SMILES): Cc1c(C(=O)O)cccc1-n1c(C)cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c1C
InChIKey: SMYYOGPOSZLIIW-LSHDLFTRSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 393.4, ALogP 3.85, HBA 7, HBD 2, PSA 122.65, QED 0.37
Compound (SMILES): CC1=NN(c2ccc(Cl)c(C(=O)O)c2)C(=O)/C1=C\c1ccc(C(C)C)cc1
InChIKey: UVJAUFAPWQEHBT-YVLHZVERSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Anthrax lethal factor activity by microplate assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 382.85, ALogP 4.97, HBA 3, HBD 1, PSA 69.97, QED 0.76
Compound (SMILES): CC1=C(C#N)C(=O)NC(=O)/C1=C\c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1
InChIKey: WKDDBZZRMADIHU-ZSOIEALJSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Anthrax lethal factor activity by microplate assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 383.39, ALogP 1.47, HBA 6, HBD 2, PSA 143.26, QED 0.61
Compound (SMILES): COc1ccc(OC)c(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)c1
InChIKey: KRTUJRKFKLHMBT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck in presence of 0.5 uM ATP by HTRF kinase assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 568.68, ALogP 5.94, HBA 9, HBD 1, PSA 92.29, QED 0.28
Compound (SMILES): Cc1cccc(C)c1OC(=O)N(c1ccc2ccccc2c1)c1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1
InChIKey: INKLMMQBCKFZMP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck in presence of 0.5 uM ATP by HTRF kinase assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 558.69, ALogP 7.08, HBA 7, HBD 1, PSA 73.83, QED 0.24
Compound (SMILES): Cc1cccc(C)c1OC(=O)N(c1ccc(-c2ccccc2)cc1)c1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1
InChIKey: DXMWOOBCASSUSW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck in presence of 0.5 uM ATP by HTRF kinase assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 584.72, ALogP 7.59, HBA 7, HBD 1, PSA 73.83, QED 0.21
Compound (SMILES): Cc1ccc(C)n1-c1ccc(C(=O)O)cc1
InChIKey: WNZAIUIEXCYTCY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 215.25, ALogP 2.79, HBA 2, HBD 1, PSA 42.23, QED 0.84
Compound (SMILES): O/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccccc1
InChIKey: VRICTBBEBNNBAS-LVZFUZTISA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]A-369508 from human recombinant D4.4 receptor expressed in HEK293 cell membrane
Measurement: Ki = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 310.4, ALogP 2.47, HBA 5, HBD 1, PSA 51.96, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(C)c([N+](=O)[O-])c(C)c2C#N)cc1
InChIKey: SWVOLMFAZXVBNL-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1: a luminescent tim23-1 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID493003]
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 331.35, ALogP 2.62, HBA 6, HBD 0, PSA 113.96, QED 0.63
Compound (SMILES): O=C(O)c1cc(Cl)ccc1-c1ccc(/C=c2\sc3nc(=O)c4c5c(sc4n3c2=O)CCCC5)o1
InChIKey: GMZMCGWDPXYCHY-ZDLGFXPLSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Anthrax lethal factor activity by microplate assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 510.98, ALogP 4.37, HBA 8, HBD 1, PSA 101.88, QED 0.39
Compound (SMILES): O=C(O)c1cccc(N2N=C(C(F)(F)F)/C(=C/c3ccc(-c4ccc(Br)cc4C(=O)O)o3)C2=O)c1
InChIKey: CDPPDRJSGHLYJL-YVLHZVERSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Binding affinity to Anthrax lethal factor-substrate complex
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 549.26, ALogP 5.45, HBA 5, HBD 2, PSA 120.41, QED 0.41
Compound (SMILES): O=C(O)c1cc(/C=N/c2ccc(S(=O)(=O)NC3NC=CS3)cc2)c2c(c1)COCO2
InChIKey: ZOKYADHWUHIRCQ-ZVBGSRNCSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Binding affinity to Anthrax lethal factor-substrate complex
Measurement: Ki = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 447.49, ALogP 2.37, HBA 8, HBD 3, PSA 126.32, QED 0.58
Compound (SMILES): O=C1NN(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc(-c2ccc(C(=O)O)cc2)o1
InChIKey: CWGRXFKQAMAUHJ-BOPFTXTBSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 81500 nM (pChEMBL 4.090000152587891)
Descriptors: MW 408.8, ALogP 3.76, HBA 4, HBD 2, PSA 99.85, QED 0.51
Compound (SMILES): Cc1ccc(C)n1-c1ccc(O)c(C(=O)O)c1
InChIKey: LBDOGIZEEBHJSE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of recombinant human N-terminal His6/SUMO-tagged PKM2 expressed in Escherichia coli BL21 using PEP as substrate incubated for 30 mins in presence of ADP by spectrophotometric based LDH enzyme coupled assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 231.25, ALogP 2.5, HBA 3, HBD 2, PSA 62.46, QED 0.83
Compound (SMILES): O=C(/C=C/c1ccco1)C(C(=O)/C=C/c1ccco1)=C1SCCCS1
InChIKey: CDXRSHKKQZISJY-CDJQDVQCSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 372.47, ALogP 4.82, HBA 6, HBD 0, PSA 60.42, QED 0.41
Compound (SMILES): O=C1NN(c2ccc(Cl)c(C(=O)O)c2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: KPJFDQSBTSOUHJ-YBEGLDIGSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 88900 nM (pChEMBL 4.050000190734863)
Descriptors: MW 443.24, ALogP 4.41, HBA 4, HBD 2, PSA 99.85, QED 0.46