lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(COc2nn3c(C4CC4)nnc3c3ccccc23)nc1
InChIKey: DZPQKPSHACGLKC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 317.35, ALogP 3.13, HBA 6, HBD 0, PSA 65.2, QED 0.58
Compound (SMILES): COc1c(C(=O)NC2CCN(C3CCCCCC3)CC2)cc(Br)c2ccccc12
InChIKey: QUJXZUAZZBHKQA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma-1 receptor measured on guinea pig brain membranes using [3H](+)-pentazocine as radioligand.
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 459.43, ALogP 5.53, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): CN(C)C1CC(c2ccc(Cl)c(Cl)c2)c2ccc(O)cc21
InChIKey: VTUWUYTVHRWRGM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in rat synaptosomal fraction
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 322.24, ALogP 4.84, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): COc1ccc2c(c1)C(N(C)C)CC2c1ccc(Cl)c(Cl)c1
InChIKey: WJBOEJSDTQYWJJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in rat synaptosomal fraction
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 336.26, ALogP 5.14, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): COc1cc(COc2ccc3c(c2)NCCN([C@H](C)C(=O)NO)S3(=O)=O)cc(OC)c1
InChIKey: APCYYZKHCZUJGB-CYBMUJFWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-2 (MMP-2)
Measurement: Ki = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 451.5, ALogP 1.59, HBA 8, HBD 3, PSA 126.43, QED 0.43
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5ccccn5)nn23)CCCC4)cc1
InChIKey: ZPSBXQBYCQOCEU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 357.42, ALogP 3.64, HBA 6, HBD 0, PSA 65.2, QED 0.56
Compound (SMILES): Cc1cccc2c1c(OCc1ccccn1)nn1c(-c3ccccc3)nnc21
InChIKey: YBDWNOIXXLVZJU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 367.41, ALogP 4.23, HBA 6, HBD 0, PSA 65.2, QED 0.48
Compound (SMILES): OC1CCCc2nc3ccccc3c(NCCCC(c3ccccc3)c3ccccc3)c21
InChIKey: BLNORRZQXAGKJT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin reuptake in rat whole brains without cerebellum
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 422.57, ALogP 6.63, HBA 3, HBD 2, PSA 45.15, QED 0.33
Compound (SMILES): CNCCCC1(c2ccccc2)SC(C)(C)c2ccccc21
InChIKey: FKHYYOUFMJBLAF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in rat synaptosomal fraction
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 311.49, ALogP 4.91, HBA 2, HBD 1, PSA 12.03, QED 0.79
Compound (SMILES): CNCCCC1(c2ccccc2)OC(C)(C)c2ccccc21
InChIKey: LJBBMCNHIUJBDU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in rat synaptosomal fraction
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 295.43, ALogP 4.2, HBA 2, HBD 1, PSA 21.26, QED 0.83
Compound (SMILES): c1ccc(-c2nnc3c4ccccc4c(OCc4ccco4)nn23)cc1
InChIKey: YXMJFMIXRKCUHW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 342.36, ALogP 4.12, HBA 6, HBD 0, PSA 65.45, QED 0.49
Compound (SMILES): c1ccc(-c2nnc3c4ccccc4c(OCc4cccs4)nn23)cc1
InChIKey: IKQBVJXRVSTRPN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 358.43, ALogP 4.59, HBA 6, HBD 0, PSA 52.31, QED 0.47
Compound (SMILES): C[C@H](C(=O)NO)N1CCNc2cc(OCc3cc(Cl)cc(Cl)c3)ccc2S1(=O)=O
InChIKey: WIOHNTSOYPKJIX-LLVKDONJSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-2 (MMP-2)
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 460.34, ALogP 2.88, HBA 6, HBD 3, PSA 107.97, QED 0.47
Compound (SMILES): CN1Cc2c(N)cccc2[C@H](c2ccccc2)C1
InChIKey: XXPANQJNYNUNES-AWEZNQCLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant NET expressed in HEK cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 238.33, ALogP 2.85, HBA 2, HBD 1, PSA 29.26, QED 0.77
Compound (SMILES): COc1ccc2c(c1)NCCN([C@@H](C(=O)NO)C(C)C)S2(=O)=O
InChIKey: OQWWHTLOLOTDPO-CYBMUJFWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-2 (MMP-2)
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 343.41, ALogP 0.64, HBA 6, HBD 3, PSA 107.97, QED 0.55
Compound (SMILES): O=C(CN1CCNc2ccccc2S1(=O)=O)NO
InChIKey: WSGAVYSGAQDOGU-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-2 (MMP-2)
Measurement: Ki = 1915 nM (pChEMBL 5.71999979019165)
Descriptors: MW 271.3, ALogP -0.39, HBA 5, HBD 3, PSA 98.74, QED 0.5
Compound (SMILES): Cc1ccc2c(c1)c(OCc1ccccn1)nn1c(-c3ccccc3)nnc21
InChIKey: VJMXGRAYTDRKAO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 367.41, ALogP 4.23, HBA 6, HBD 0, PSA 65.2, QED 0.48
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: VZYMGVKXGSEFDE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 320.8, ALogP 3.06, HBA 4, HBD 0, PSA 80.52, QED 0.57
Compound (SMILES): CCOc1cc(COc2ccc3c(c2)NCCN([C@H](CCC(=O)OC)C(=O)NO)S3(=O)=O)cc(OCC)c1
InChIKey: HTAGYDAMQNRLDD-JOCHJYFZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-2 (MMP-2)
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 551.62, ALogP 2.31, HBA 10, HBD 3, PSA 152.73, QED 0.2
Compound (SMILES): c1ccc(-c2nnc3c4ccccc4c(OCc4ccccn4)nn23)cc1
InChIKey: QZDWWRKBDPYMIP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 353.39, ALogP 3.92, HBA 6, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): COC(=O)CCC[C@H](C(=O)NO)N1CCNc2cc(OCc3cc(OC)cc(OC)c3)ccc2S1(=O)=O
InChIKey: FEFNNGHDRQMMNY-OAQYLSRUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-2 (MMP-2)
Measurement: Ki = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 537.59, ALogP 1.92, HBA 10, HBD 3, PSA 152.73, QED 0.22
Compound (SMILES): COc1nn2c(-c3ccccc3)nnc2c2ccccc12
InChIKey: CEEIIGPEJDLELP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 276.3, ALogP 2.95, HBA 5, HBD 0, PSA 52.31, QED 0.56
Compound (SMILES): NC1=NC([C@]2(N)CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5C3(CCN4CC3CC3)[C@H]2O6)=N[C@]12CC[C@@]1(O)[C@H]3Cc4ccc(O)c5c4C1(CCN3CC1CC1)[C@H]2O5
InChIKey: UPCDLAYRPHHNOB-DQSJYHHLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Kappa Opioid receptor in Guinea pig brain membranes
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 734.9, ALogP 2.13, HBA 12, HBD 6, PSA 182.62, QED 0.27
Compound (SMILES): COc1c(C(=O)NC2CC3CCCC(C2)N3Cc2ccccc2)cc(Br)c2ccccc12
InChIKey: JDNRAJORTMVTCX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma-1 receptor measured on guinea pig brain membranes using [3H](+)-pentazocine as radioligand.
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 493.45, ALogP 5.93, HBA 3, HBD 1, PSA 41.57, QED 0.48
Compound (SMILES): COC(=O)CC[C@H](C(=O)NO)N1CCNc2cc(OCc3cc(OC)cc(OC)c3)ccc2S1(=O)=O
InChIKey: YGLAUESDHXXPSW-HXUWFJFHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-2 (MMP-2)
Measurement: Ki = 1595 nM (pChEMBL 5.800000190734863)
Descriptors: MW 523.56, ALogP 1.53, HBA 10, HBD 3, PSA 152.73, QED 0.24
Compound (SMILES): C[C@@]12C(=O)OC(=O)[C@]1(C)C1CCC2O1
InChIKey: DHZBEENLJMYSHQ-OBDNUKKESA-N
Target: Serine/threonine-protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BPW0
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of PP1: fluorescence-based biochemical high throughput dose response assay to identify inhibitors of Protein Phosphatase 5 (PP5). (Class of assay: confirmatory) [Related pubchem assays: 2034 (Summary (PP5 inhibitors)), 1987 (PP5 inhibitors in singlate), 2235 (PP1 inhibitors in singlate)]
Measurement: IC50 = 239.16 nM (pChEMBL 6.619999885559082)
Descriptors: MW 196.2, ALogP 0.64, HBA 4, HBD 0, PSA 52.6, QED 0.42
Compound (SMILES): Cc1cccc(C)c1CNC(=O)[C@H]1N(C(=O)[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)CSC1(C)C
InChIKey: SNSQMJFLZPJQFY-KHKYQDNNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease of HIV V-18C mutant strain
Measurement: IC50 = 1.14 nM (pChEMBL 8.9399995803833)
Descriptors: MW 645.82, ALogP 3.82, HBA 7, HBD 4, PSA 128.2, QED 0.26
Compound (SMILES): Cc1cccc(Cl)c1CNC(=O)[C@H]1N(C(=O)[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)CSC1(C)C
InChIKey: FQPGLEJBVZRHEH-WKDJKUHSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease of HIV V-18C mutant strain
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 666.24, ALogP 4.17, HBA 7, HBD 4, PSA 128.2, QED 0.26
Compound (SMILES): CC1(C)SCN(C(=O)[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@@H]1C(=O)NCc1c(F)cccc1F
InChIKey: WTLQAIXBBCWLQT-JXCVSLFXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease of HIV V-18C mutant strain
Measurement: IC50 = 1.48 nM (pChEMBL 8.829999923706055)
Descriptors: MW 653.75, ALogP 3.48, HBA 7, HBD 4, PSA 128.2, QED 0.26
Compound (SMILES): COc1c(C(=O)N[C@H]2CCN(C3CCCCC3)C2)cc(Br)c2ccccc12
InChIKey: UWMANVFYGMUYDW-HNNXBMFYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma-1 receptor measured on guinea pig brain membranes using [3H](+)-pentazocine as radioligand.
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 431.37, ALogP 4.75, HBA 3, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): COc1cc(I)cc(C(=O)NC2CC3CCCC(C2)N3Cc2ccccc2)c1OC
InChIKey: RLMCMXONOFRGMR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma-1 receptor measured on guinea pig brain membranes using [3H](+)-pentazocine as radioligand.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 520.41, ALogP 4.62, HBA 4, HBD 1, PSA 50.8, QED 0.57
Compound (SMILES): Cc1nc(COc2ccc3c(c2)NCCN([C@@H](C(=O)NO)C(C)C)S3(=O)=O)sc1C
InChIKey: RNWFVTPNHGOAMY-GOSISDBHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-2 (MMP-2)
Measurement: Ki = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 454.57, ALogP 2.29, HBA 8, HBD 3, PSA 120.86, QED 0.45
Compound (SMILES): Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
InChIKey: ZAFYATHCZYHLPB-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Binding affinity for rat GABA-A receptor alpha-6-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 307.4, ALogP 3.25, HBA 3, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): CNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: KFHMLBXBRCITHF-UHFFFAOYSA-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 = 315.5 nM (pChEMBL 6.5)
Descriptors: MW 330.19, ALogP 3.57, HBA 5, HBD 2, PSA 62.73, QED 0.77
Compound (SMILES): COc1c(C(=O)NC[C@H]2CCCN2C2CCCCCC2)cc(Br)c2ccccc12
InChIKey: BOSOVNGIOQDIAC-GOSISDBHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma-1 receptor measured on guinea pig brain membranes using [3H](+)-pentazocine as radioligand.
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 459.43, ALogP 5.53, HBA 3, HBD 1, PSA 41.57, QED 0.6
Compound (SMILES): COc1c(C(=O)NC[C@H]2CCCN2C2CCCCC2)cc(Br)c2ccccc12
InChIKey: JVVXYJOBIBKLSD-QGZVFWFLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity for dopamine receptor D3 expressed in Sf9 cells using [125I]IABN the radioligand.
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 445.4, ALogP 5.14, HBA 3, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): COc1c(C(=O)NC[C@H]2CCCN2C2CCCC2)cc(Br)c2ccccc12
InChIKey: KRQFTVXGLAIKHZ-MRXNPFEDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma-1 receptor measured on guinea pig brain membranes using [3H](+)-pentazocine as radioligand.
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 431.37, ALogP 4.75, HBA 3, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): CN(C)Cc1nnc2c3ccccc3c(OCc3ccccn3)nn12
InChIKey: QUZHRQSFJYFDCO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 334.38, ALogP 2.31, HBA 7, HBD 0, PSA 68.44, QED 0.56
Compound (SMILES): c1ccc(COc2nn3c(C4CCC4)nnc3c3ccccc23)nc1
InChIKey: IDTSXEWVFBEMPN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 331.38, ALogP 3.52, HBA 6, HBD 0, PSA 65.2, QED 0.57
Compound (SMILES): COc1ccccc1COc1nn2c(-c3ccccc3)nnc2c2ccccc12
InChIKey: ATCGGRVKBBGEQY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 382.42, ALogP 4.53, HBA 6, HBD 0, PSA 61.54, QED 0.45
Compound (SMILES): Clc1ccc(COc2nn3c(-c4ccccc4)nnc3c3ccccc23)cc1
InChIKey: YCQFFXDKKZNVEE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 386.84, ALogP 5.18, HBA 5, HBD 0, PSA 52.31, QED 0.43
Compound (SMILES): COc1c(C(=O)N[C@@H]2CCN(C3CCCCC3)C2)cc(Br)c2ccccc12
InChIKey: UWMANVFYGMUYDW-OAHLLOKOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma-1 receptor measured on guinea pig brain membranes using [3H](+)-pentazocine as radioligand.
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 431.37, ALogP 4.75, HBA 3, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): COc1c(C(=O)N[C@@H]2CCN(C3CCCC3)C2)cc(Br)c2ccccc12
InChIKey: JBWREVQKLWMQCO-CQSZACIVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma-1 receptor measured on guinea pig brain membranes using [3H](+)-pentazocine as radioligand.
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 417.35, ALogP 4.36, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): COc1c(C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)cc(Br)c2ccccc12
InChIKey: UBVYCNOXGQYSRQ-QGZVFWFLSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma-1 receptor measured on guinea pig brain membranes using [3H](+)-pentazocine as radioligand.
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 439.35, ALogP 4.62, HBA 3, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): CN(C)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: QFXMHNZCUIIRHD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Tested for inhibition of autophosphorylation in Epidermal growth factor receptor stimulated A431 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 344.22, ALogP 3.6, HBA 5, HBD 1, PSA 53.94, QED 0.79
Compound (SMILES): c1ccc(COc2nn3c(-c4ccccc4)nnc3c3ccccc23)cc1
InChIKey: IFBAGWIMPPBASO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 352.4, ALogP 4.52, HBA 5, HBD 0, PSA 52.31, QED 0.48
Compound (SMILES): CNc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: KFBKCZIAECRELC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Tested for inhibition of PLC gamma-derived substrate in Epidermal growth factor receptor stimulated A431 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 329.2, ALogP 4.18, HBA 4, HBD 2, PSA 49.84, QED 0.76
Compound (SMILES): c1ccc(-c2nnc3c4ccccc4c(OCCc4ccccn4)nn23)cc1
InChIKey: RTHSDLLYNWWMSZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 367.41, ALogP 3.96, HBA 6, HBD 0, PSA 65.2, QED 0.47
Compound (SMILES): c1ccc(-c2nnc3c4ccccc4c(OCc4ccncn4)nn23)cc1
InChIKey: HOQUSTXYXSUJDG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 354.37, ALogP 3.31, HBA 7, HBD 0, PSA 78.09, QED 0.49
Compound (SMILES): COc1ccc(-c2nnc3c4ccccc4c(=O)n(Cc4ccccc4)n23)cc1
InChIKey: ABIRJSXDDHUMAD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 382.42, ALogP 3.77, HBA 6, HBD 0, PSA 61.42, QED 0.47
Compound (SMILES): c1ccc(-c2nnc3c4ccccc4c(OCc4cccnn4)nn23)cc1
InChIKey: RUOVJURXWIHZPL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 354.37, ALogP 3.31, HBA 7, HBD 0, PSA 78.09, QED 0.49
Compound (SMILES): c1ccc(-c2nnc3c4ccccc4c(OCc4ccncc4)nn23)cc1
InChIKey: RGDHMJMNRYQXCW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 353.39, ALogP 3.92, HBA 6, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): C=Cc1nnc2c3ccccc3c(OCc3ccccn3)nn12
InChIKey: VXDPUKHUSNJVCJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 303.32, ALogP 2.89, HBA 6, HBD 0, PSA 65.2, QED 0.58
Compound (SMILES): CC(C)(C)c1nnc2c3ccccc3c(OCc3ccccn3)nn12
InChIKey: CFYASTOPBBPUEO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 333.39, ALogP 3.55, HBA 6, HBD 0, PSA 65.2, QED 0.57
Compound (SMILES): CC(C)c1nnc2c3ccccc3c(OCc3ccccn3)nn12
InChIKey: DSTVUBPAEXKNMB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 319.37, ALogP 3.37, HBA 6, HBD 0, PSA 65.2, QED 0.58
Compound (SMILES): Cc1ccccc1CNC(=O)[C@H]1N(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)CSC1(C)C
InChIKey: VILUTCCMDDBKAG-DLOTVTLYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease of HIV V-18C mutant strain
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 617.81, ALogP 3.99, HBA 7, HBD 4, PSA 111.13, QED 0.26
Compound (SMILES): COc1ccc(CNC(CNC(=O)Nc2c(C(C)C)cccc2C(C)C)c2ccccc2)cc1
InChIKey: DYORENMOYLYMBP-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 459.63, ALogP 6.59, HBA 3, HBD 3, PSA 62.39, QED 0.32
Compound (SMILES): Cn1cc(C2=C(c3ccccc3Cl)C(=O)NC2=O)c2ccccc21
InChIKey: OMZWEMXAKFVJGS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta assessed as [gamma33]ATP transfer to biotinylated CREB-peptide substrate after 1 hr by scintillation counting
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 336.78, ALogP 3.4, HBA 3, HBD 1, PSA 51.1, QED 0.73
Compound (SMILES): CN(C)Cc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12
InChIKey: SPLFGEFBTYQRPO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to dopamine receptor D2 using a [3H]-spiperone binding assay in rat cortical membranes
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 302.78, ALogP 4.48, HBA 2, HBD 0, PSA 8.17, QED 0.69
Compound (SMILES): N#Cc1cccc(COc2nn3c(-c4ccccc4)nnc3c3ccccc23)c1
InChIKey: RMFRINBLHMRFLI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 377.41, ALogP 4.4, HBA 6, HBD 0, PSA 76.1, QED 0.46
Compound (SMILES): Cc1cccc(C)c1CNC(=O)[C@H]1N(C(=O)[C@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)CSC1(C)C
InChIKey: SNSQMJFLZPJQFY-APCVTMOQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease of HIV V-18C mutant strain
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 645.82, ALogP 3.82, HBA 7, HBD 4, PSA 128.2, QED 0.26
Compound (SMILES): Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)CSC1(C)C
InChIKey: DVMNWHOQQSLWLE-KEHXXDLJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease of HIV V-18C mutant strain
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 631.8, ALogP 3.51, HBA 7, HBD 4, PSA 128.2, QED 0.27
Compound (SMILES): Oc1[nH]c(Nc2ccc(F)c(Cl)c2)nc2ncnc1-2
InChIKey: QCVDQVZWWDKIKH-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simplex virus type 1
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 279.66, ALogP 2.55, HBA 5, HBD 3, PSA 86.72, QED 0.67
Compound (SMILES): COc1c(C(=O)NC2CC3CCCC(C2)N3C2CCCCCC2)cc(Br)c2ccccc12
InChIKey: WATKEYSVNBHFPF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma-1 receptor measured on guinea pig brain membranes using [3H](+)-pentazocine as radioligand.
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 499.49, ALogP 6.45, HBA 3, HBD 1, PSA 41.57, QED 0.49
Compound (SMILES): COc1c(C(=O)N[C@H]2CCN(Cc3ccccc3)C2)cc(Br)c2ccccc12
InChIKey: UBVYCNOXGQYSRQ-KRWDZBQOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma-1 receptor measured on guinea pig brain membranes using [3H](+)-pentazocine as radioligand.
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 439.35, ALogP 4.62, HBA 3, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): COc1ccc(COc2nn3c(-c4ccccc4)nnc3c3ccccc23)cc1
InChIKey: AAZYXOJZFFSUBA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 382.42, ALogP 4.53, HBA 6, HBD 0, PSA 61.54, QED 0.45
Compound (SMILES): COc1cccc(COc2nn3c(-c4ccccc4)nnc3c3ccccc23)c1
InChIKey: FWZBUGMDRBQDHJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 382.42, ALogP 4.53, HBA 6, HBD 0, PSA 61.54, QED 0.45
Compound (SMILES): N[C@@]1(C2=NC(=O)[C@@]3(CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6C4(CCN5CC4CC4)[C@H]3O7)N2)CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4C2(CCN3CC2CC2)[C@H]1O5
InChIKey: QJMWONLUUGZNIQ-DQSJYHHLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 in Guinea pig brain membranes
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 735.88, ALogP 1.89, HBA 11, HBD 6, PSA 173.34, QED 0.26
Compound (SMILES): COc1c(C(=O)N[C@H]2CCN(C3[C@H]4C[C@@H]5C[C@@H](C[C@H]3C5)C4)C2)cc(Br)c2ccccc12
InChIKey: XLNJGZHDQBCQJA-ZHOVQHOQSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma-1 receptor measured on guinea pig brain membranes using [3H](+)-pentazocine as radioligand.
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 483.45, ALogP 5.24, HBA 3, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): Oc1[nH]c(Nc2cccc(Cl)c2)nc2ncnc1-2
InChIKey: GZSSIAWYAPMXAK-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simplex virus type 1
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 261.67, ALogP 2.41, HBA 5, HBD 3, PSA 86.72, QED 0.66
Compound (SMILES): c1ccc(-c2nnc3c4ccccc4c(OCC4CCNCC4)nn23)cc1
InChIKey: BPPPQWRMTWGDJW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 359.43, ALogP 3.32, HBA 6, HBD 1, PSA 64.34, QED 0.61
Compound (SMILES): CCCCc1c(C(CCCC)C(=O)c2ccccc2)oc(=O)c(CCCC)c1O
InChIKey: OBGCNPMVHGQBTE-UHFFFAOYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Inhibitory activity against bovine Chymotrypsinogen expressed as inhibitory constant
Measurement: Ki = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 398.54, ALogP 6.19, HBA 4, HBD 1, PSA 67.51, QED 0.43
Compound (SMILES): COc1c(C(=O)N[C@H]2CCN(C3C4CCCC3CCC4)C2)cc(Br)c2ccccc12
InChIKey: SWEOLYDPFYCLRX-RNBBLLSTSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma-1 receptor measured on guinea pig brain membranes using [3H](+)-pentazocine as radioligand.
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 471.44, ALogP 5.38, HBA 3, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): COc1c(C(=O)N[C@H]2CCN(C3CCCCCC3)C2)cc(Br)c2ccccc12
InChIKey: CJONMKUBCIENBK-INIZCTEOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma-1 receptor measured on guinea pig brain membranes using [3H](+)-pentazocine as radioligand.
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 445.4, ALogP 5.14, HBA 3, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): CCCc1nnc2c3ccccc3c(OCc3ccccn3)nn12
InChIKey: ZLMXJIGMRPRGMM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 319.37, ALogP 3.2, HBA 6, HBD 0, PSA 65.2, QED 0.56
Compound (SMILES): COc1c(C(=O)N[C@@H]2CCN(C3[C@H]4C[C@@H]5C[C@@H](C[C@H]3C5)C4)C2)cc(Br)c2ccccc12
InChIKey: XLNJGZHDQBCQJA-LJFRYMOQSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma-1 receptor measured on guinea pig brain membranes using [3H](+)-pentazocine as radioligand.
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 483.45, ALogP 5.24, HBA 3, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): COc1c(C(=O)N[C@@H]2CCN(C3C4CCCC3CCC4)C2)cc(Br)c2ccccc12
InChIKey: SWEOLYDPFYCLRX-NTFGGDPESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma-1 receptor measured on guinea pig brain membranes using [3H](+)-pentazocine as radioligand.
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 471.44, ALogP 5.38, HBA 3, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): COc1c(C(=O)N[C@@H]2CCN(C3CCCCCC3)C2)cc(Br)c2ccccc12
InChIKey: CJONMKUBCIENBK-MRXNPFEDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma-1 receptor measured on guinea pig brain membranes using [3H](+)-pentazocine as radioligand.
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 445.4, ALogP 5.14, HBA 3, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): COc1ccc(-c2nnc3c4ccccc4c(OCc4ccccc4)nn23)cc1
InChIKey: KRDSLYOCDNHTQW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 382.42, ALogP 4.53, HBA 6, HBD 0, PSA 61.54, QED 0.45
Compound (SMILES): Cn1ccnc1COc1nn2c(-c3ccccc3)nnc2c2ccccc12
InChIKey: UWXAQZGCSSYTJL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 356.39, ALogP 3.26, HBA 7, HBD 0, PSA 70.13, QED 0.49
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(-n3cnnc3)cc12
InChIKey: IGNXHSPBUUSUHB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Measurement of agonist induced [35S]GTP-gamma-S, binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor.
Measurement: EC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 255.32, ALogP 1.85, HBA 4, HBD 1, PSA 49.74, QED 0.77
Compound (SMILES): c1ccc(-c2nnc3c4ccccc4c(OCc4cnccn4)nn23)cc1
InChIKey: OLKUNPKISSHQBO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 354.37, ALogP 3.31, HBA 7, HBD 0, PSA 78.09, QED 0.49
Compound (SMILES): O=C(O)CP(=O)(O)O
InChIKey: XUYJLQHKOGNDPB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 140.03, ALogP -0.75, HBA 2, HBD 3, PSA 94.83, QED 0.44
Compound (SMILES): Cc1noc(C)c1CNC(=O)[C@H]1N(C(=O)[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)CSC1(C)C
InChIKey: OIGRVBGGQVHPRF-SBZNDKMQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease of HIV V-18C mutant strain
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 636.77, ALogP 2.81, HBA 9, HBD 4, PSA 154.23, QED 0.26
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5ccccn5)nn23)C2CCCC4CC2)cc1
InChIKey: XXVQXGKSBMSCHX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 397.48, ALogP 4.91, HBA 6, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5ccccn5)nn23)CCCCC4)cc1
InChIKey: FWKHOJIWABTESL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 371.44, ALogP 4.03, HBA 6, HBD 0, PSA 65.2, QED 0.51
Compound (SMILES): Cn1cc(C2=C(c3cn(C)c4ncccc34)C(=O)NC2=O)c2ccccc21
InChIKey: XGISVNPAZQTTIQ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of recombinant full length human RIPK3 expressed in baculovirus infected Sf9 insect cells using MBP as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.38, ALogP 2.63, HBA 5, HBD 1, PSA 68.92, QED 0.56
Compound (SMILES): Cn1cc(C2=C(c3cn(C)c4cc(N)ccc34)C(=O)NC2=O)c2ccccc21
InChIKey: KTAUCQCZXBJXPD-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27791
Assay: Inhibition of rat brain protein kinase A(PKA) in 10%DMSO
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 370.41, ALogP 2.82, HBA 5, HBD 2, PSA 82.05, QED 0.42
Compound (SMILES): Cn1cc(C2=C(c3cn(C)c4ccc(Cl)cc34)C(=O)NC2=O)c2ccccc21
InChIKey: VVLJRAHYERPXFH-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27791
Assay: Inhibition of rat brain protein kinase A(PKA) in 10%DMSO
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 389.84, ALogP 3.89, HBA 4, HBD 1, PSA 56.03, QED 0.53
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2ccc(O)cc2C1
InChIKey: BLYMJBIZMIGWFK-OAHLLOKOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 247.38, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): C=CC#N
InChIKey: NLHHRLWOUZZQLW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 53.06, ALogP 0.7, HBA 1, HBD 0, PSA 23.79, QED 0.37
Compound (SMILES): COc1ccc(N(C)Cc2ccc3nc(N)nc(N)c3n2)c(OC)c1
InChIKey: AVMATARNDBSZRC-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 340.39, ALogP 1.84, HBA 8, HBD 2, PSA 112.41, QED 0.72
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N)CC(C(=O)O)=C[C@H]1Oc1ccccc1
InChIKey: DKWGERBFVMJXSN-BFHYXJOUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 530.88 nM (pChEMBL 6.28000020980835)
Descriptors: MW 290.32, ALogP 0.68, HBA 4, HBD 3, PSA 101.65, QED 0.76
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Cc3nnnn3C)cc12
InChIKey: YOPSWVMUSWBXTO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding activity against 5-hydroxytryptamine 2C receptor from pig cortex membrane using [3H]mesulergine as radioligand.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.37, ALogP 1.39, HBA 5, HBD 1, PSA 62.63, QED 0.77
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Cc3nnn[nH]3)cc12
InChIKey: LMSNSIQAWQSERP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding activity against 5-hydroxytryptamine 2C receptor from pig cortex membrane using [3H]mesulergine as radioligand.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.34, ALogP 1.38, HBA 4, HBD 2, PSA 73.49, QED 0.73
Compound (SMILES): Fc1cccc(F)c1C1SCc2nc3ccccc3n21
InChIKey: AMLBAOPYPUXEQF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Cross Resistance (antiviral activity) with L100I (Non nucleoside reverse transcriptase inhibitor) resistant HIV isolate from cytopathic cell killing assay
Measurement: EC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 288.32, ALogP 4.11, HBA 3, HBD 0, PSA 17.82, QED 0.67
Compound (SMILES): OC1CCCc2nc3ccccc3c(NCc3ccccc3)c21
InChIKey: HERUZAOANPGYSY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the reuptake of dopamine in rat corpora striata.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 304.39, ALogP 4.22, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(-n3cncn3)cc12
InChIKey: GKKAQRFMUGUZQS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding activity against 5-hydroxytryptamine 2C receptor from pig cortex membrane using [3H]mesulergine as radioligand.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 1.85, HBA 4, HBD 1, PSA 49.74, QED 0.77
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Cn3ncnn3)cc12
InChIKey: CCDMZRADLKWXMG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding activity against 5-hydroxytryptamine 2C receptor from pig cortex membrane using [3H]mesulergine as radioligand.
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 270.34, ALogP 1.31, HBA 5, HBD 1, PSA 62.63, QED 0.76
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1OC
InChIKey: BVMOBZXSLKAEMB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro agonist activity tested for transactivation in human PPAR alpha-Gal4 chimeric COS-1 cells
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 507.61, ALogP 6.31, HBA 7, HBD 1, PSA 83.09, QED 0.29
Compound (SMILES): Cc1nccn1Cc1ccc2[nH]cc(CCN(C)C)c2c1
InChIKey: PQJCUCYJHHAAPI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding activity against 5-hydroxytryptamine 2C receptor from pig cortex membrane using [3H]mesulergine as radioligand.
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 282.39, ALogP 2.83, HBA 3, HBD 1, PSA 36.85, QED 0.78
Compound (SMILES): Cc1nccn1-c1ccc2[nH]cc(CCN(C)C)c2c1
InChIKey: FKWIKKLASAZVLL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding activity against 5-hydroxytryptamine 2C receptor from pig cortex membrane using [3H]mesulergine as radioligand.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 268.36, ALogP 2.77, HBA 3, HBD 1, PSA 36.85, QED 0.79
Compound (SMILES): CCn1nnnc1Cc1ccc2[nH]cc(CCN(C)C)c2c1
InChIKey: CJBANWVQVZIEGT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding activity against 5-hydroxytryptamine 2C receptor from pig cortex membrane using [3H]mesulergine as radioligand.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.39, ALogP 1.87, HBA 5, HBD 1, PSA 62.63, QED 0.75
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Cc3nncn3C)cc12
InChIKey: RDZBVPYGBFNXQE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding activity against 5-hydroxytryptamine 2C receptor from pig cortex membrane using [3H]mesulergine as radioligand.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.38, ALogP 1.99, HBA 4, HBD 1, PSA 49.74, QED 0.78
Compound (SMILES): CCCN1CCc2cc(OC)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: WNNMRMNAGNMVEW-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]neomonapride from dopamine D2 receptor in rat striatum
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 325.41, ALogP 3.64, HBA 4, HBD 2, PSA 52.93, QED 0.85
Compound (SMILES): Clc1ccc(CN2CCN(c3nc4cccnc4n4cccc34)CC2)c(Cl)c1
InChIKey: CKJCINZQXPNLOV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor was measured using [3H]ketanserin as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.32, ALogP 4.51, HBA 5, HBD 0, PSA 36.67, QED 0.5
Compound (SMILES): CCCc1cc(Oc2ccc(OC)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
InChIKey: RSGKRXYALRQDEK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro agonist activity tested for transactivation in human PPAR alpha-Gal4 chimeric COS-1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.61, ALogP 6.31, HBA 7, HBD 1, PSA 83.09, QED 0.29
Compound (SMILES): CN1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c1-3
InChIKey: VMWNQDUVQKEIOC-ZDUSSCGKSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 267.33, ALogP 2.85, HBA 3, HBD 2, PSA 43.7, QED 0.72
Compound (SMILES): N[C@@H](CC(C(=O)O)=C1CCCC1)C(=O)O
InChIKey: PJQRHOIDKSEWFE-QMMMGPOBSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Binding affinity of compound was determined against Ionotropic glutamate receptor AMPA 2 using cell membranes prepared from HEK293 cells
Measurement: Ki = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 213.23, ALogP 0.74, HBA 3, HBD 3, PSA 100.62, QED 0.6
Compound (SMILES): c1ccc(N2CCN(c3nc4cccnc4n4cccc34)CC2)cc1
InChIKey: OYGFMRULGQRDBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor was measured using [3H]ketanserin as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.41, ALogP 3.21, HBA 5, HBD 0, PSA 36.67, QED 0.57
Compound (SMILES): CCCc1cc(Oc2ccc(S(C)(=O)=O)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
InChIKey: MDUUPNIBHJWYFO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro agonist activity tested for transactivation in human PPAR alpha-Gal4 chimeric COS-1 cells
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 555.67, ALogP 5.71, HBA 8, HBD 1, PSA 108, QED 0.28
Compound (SMILES): CC1CN(C)CCC12COc1c(O)cccc12
InChIKey: BQENLWFUKSDROS-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 was determined in brain membrane preparations from male Hartley guinea-pigs
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 233.31, ALogP 1.99, HBA 3, HBD 1, PSA 32.7, QED 0.74
Compound (SMILES): c1ccc(COc2ccc3nc(N4CCN(Cc5ccccc5)CC4)c4cccn4c3n2)cc1
InChIKey: TWVWKVHMRMXBRT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor was measured using [3H]ketanserin as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.56, ALogP 4.78, HBA 6, HBD 0, PSA 45.9, QED 0.37