lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCc1cccc(COc2nc(N)nc3nc[nH]c23)c1
InChIKey: VHRDYCCJQBXLBG-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: Inhibition of AGT in human HL60 cells assessed as AGT levels using [3H]AGT after 2 hrs
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 270.3, ALogP 0.97, HBA 6, HBD 3, PSA 115.73, QED 0.65
Compound (SMILES): Cc1cc(CCP(=O)(O)O)cc(C)c1Cc1ccc(O)c(C(C)C)c1
InChIKey: HAUMMAHCGKEHHL-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]3,5,3'-triiodo-L-thyronine from His-tagged human recombinant TRalpha1 by scintillation proximity assay
Measurement: Ki = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 362.41, ALogP 4.44, HBA 2, HBD 3, PSA 77.76, QED 0.66
Compound (SMILES): Cc1cc(NCP(=O)(O)O)cc(C)c1Cc1ccc(O)c(C(C)C)c1
InChIKey: JSSKTVXZGDRQIS-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]3,5,3'-triiodo-L-thyronine from His-tagged human recombinant TRalpha1 by scintillation proximity assay
Measurement: Ki = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 363.39, ALogP 4.27, HBA 3, HBD 4, PSA 89.79, QED 0.58
Compound (SMILES): Cc1cc(CP(=O)(O)O)cc(C)c1Oc1ccc(O)c(C(C)C)c1
InChIKey: NHIXABYTSIZLRW-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]3,5,3'-triiodo-L-thyronine from His-tagged human recombinant TRalpha1 by scintillation proximity assay
Measurement: Ki = 1760 nM (pChEMBL 5.75)
Descriptors: MW 350.35, ALogP 4.6, HBA 3, HBD 3, PSA 86.99, QED 0.69
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(CP(=O)(O)O)cc2Cl)ccc1O
InChIKey: DYNDGIZYGFNWSL-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]3,5,3'-triiodo-L-thyronine from His-tagged human recombinant TRalpha1 by scintillation proximity assay
Measurement: Ki = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 391.19, ALogP 5.29, HBA 3, HBD 3, PSA 86.99, QED 0.6
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc(CP(=O)(O)O)cc2Br)ccc1O
InChIKey: OKARMSOGGGWFDN-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]3,5,3'-triiodo-L-thyronine from His-tagged human recombinant TRalpha1 by scintillation proximity assay
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 480.09, ALogP 5.51, HBA 3, HBD 3, PSA 86.99, QED 0.49
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc(CCP(=O)(O)O)cc2Br)ccc1O
InChIKey: KBVRTIFBFXKNNU-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]3,5,3'-triiodo-L-thyronine from His-tagged human recombinant TRalpha1 by scintillation proximity assay
Measurement: Ki = 42.1 nM (pChEMBL 7.380000114440918)
Descriptors: MW 494.12, ALogP 5.55, HBA 3, HBD 3, PSA 86.99, QED 0.46
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)CCl
InChIKey: TXWLMBAFUCXMER-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 314.94, ALogP 6.83, HBA 1, HBD 0, PSA 17.07, QED 0.17
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC=O
InChIKey: ZENZJGDPWWLORF-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 266.47, ALogP 6.22, HBA 1, HBD 0, PSA 17.07, QED 0.2
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)C(N)=O
InChIKey: KNAHINXNTGMGLG-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 309.49, ALogP 5.08, HBA 2, HBD 1, PSA 60.16, QED 0.25
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(O)C(N)=O
InChIKey: XTJWBBVJKAVQSB-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 311.51, ALogP 4.87, HBA 2, HBD 2, PSA 63.32, QED 0.32
Compound (SMILES): NC(=O)c1cccc(-c2cccc(OC(=O)NCCCCCCc3ccccc3)c2)c1
InChIKey: JMLPLSJWSHVJLP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 416.52, ALogP 5.34, HBA 3, HBD 2, PSA 81.42, QED 0.44
Compound (SMILES): CC1CN(C(=O)OCC[C@@H](C)N(C)C)C1.O=C(O)C(=O)O
InChIKey: NXVLXTFDBDRYLD-HNCPQSOCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 214.31, ALogP 1.41, HBA 3, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): CC1CN(C(=O)OCC[C@H](C)N(C)C)C1.O=C(O)C(=O)O
InChIKey: NXVLXTFDBDRYLD-PPHPATTJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 214.31, ALogP 1.41, HBA 3, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): CC(CCOC(=O)N1CCC1C)N(C)C.O=C(O)C(=O)O
InChIKey: SWYNOQSVVQETGB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 214.31, ALogP 1.56, HBA 3, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): CC(CCOC(=O)N1CCC1(C)C)N(C)C.O=C(O)C(=O)O
InChIKey: YGSJAPNNSVIAOK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 228.34, ALogP 1.95, HBA 3, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): CC(CCOC(=O)n1cccc1)N(C)C.O=C(O)C(=O)O
InChIKey: QAQXYJBFWBNCFF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 210.28, ALogP 1.81, HBA 4, HBD 0, PSA 34.47, QED 0.76
Compound (SMILES): CC(=O)OCCC(C)N(C)C.O=C(O)C(=O)O
InChIKey: CIYNASXURUGRSJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 159.23, ALogP 0.89, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): CC(C)C(=O)OCCC(C)N(C)C.O=C(O)C(=O)O
InChIKey: HXQRNEONVYUYDG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 187.28, ALogP 1.53, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): Cc1cc2c(c(=S)[nH]1)C(=O)O/C2=C\c1ccc(Cl)cc1
InChIKey: AUZCJJKWRICARG-GHXNOFRVSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of human Jurkat T cells by 51Cr release assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 303.77, ALogP 4.37, HBA 3, HBD 1, PSA 42.09, QED 0.63
Compound (SMILES): Cc1ccc(/C=C2\OC(=O)c3c2cc(C)[nH]c3=S)cc1
InChIKey: JSXCUZINASZNGU-JYRVWZFOSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of human Jurkat T cells by 51Cr release assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 283.35, ALogP 4.03, HBA 3, HBD 1, PSA 42.09, QED 0.63
Compound (SMILES): Cc1cc2c(c(=S)[nH]1)C(=O)O/C2=C\c1ccc(C(F)(F)F)cc1
InChIKey: UBHRYVVGJVAFCU-GHXNOFRVSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of human Jurkat T cells by 51Cr release assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 337.32, ALogP 4.74, HBA 3, HBD 1, PSA 42.09, QED 0.6
Compound (SMILES): COC1=CCC(/C=C2\OC(=O)c3c2cc(C)[nH]c3=S)C=C1
InChIKey: XLIBQNFZKCCZRR-JYRVWZFOSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of human Jurkat T cells by 51Cr release assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 301.37, ALogP 3.67, HBA 4, HBD 1, PSA 51.32, QED 0.67
Compound (SMILES): Cc1cc2c(c(=S)[nH]1)C(=O)O/C2=C\c1ccc(OC(F)(F)F)cc1
InChIKey: HSRMRPYNWSCYTB-GHXNOFRVSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of human Jurkat T cells by 51Cr release assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 353.32, ALogP 4.62, HBA 4, HBD 1, PSA 51.32, QED 0.63
Compound (SMILES): CSc1ccc(/C=C2\OC(=O)c3c2cc(C)[nH]c3=S)cc1
InChIKey: AYAGVBNSBFUJBF-JYRVWZFOSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of human Jurkat T cells by 51Cr release assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 315.42, ALogP 4.44, HBA 4, HBD 1, PSA 42.09, QED 0.51
Compound (SMILES): Cc1cc(C)c2c(c1)[nH]c1nnc(SCC(=O)NCc3cccs3)nc12
InChIKey: OSJRUUBDPBOLBK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of GST fused SHP2 PTP domain (unknown origin) using Thr-Arg-Asp-Ile-Tyr[PO3H2]-Glu-Thr-Asp-Tyr-Tyr as substrate incubated for 30 mins by malachite green staining based analysis
Measurement: IC50 = 13880 nM (pChEMBL 4.860000133514404)
Descriptors: MW 383.5, ALogP 3.59, HBA 6, HBD 2, PSA 83.56, QED 0.51
Compound (SMILES): COc1cccc([C@H]2CC[C@@H](N3CCN(c4ccccc4)CC3)CC2)c1
InChIKey: XCLCSOAFYUDOLP-IQGASKDCSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8OH-DPAT from 5HT1A receptor in rat hippocampal membrane
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 350.51, ALogP 4.54, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): COc1ccccc1[C@H]1CC[C@@H](N2CCN(c3ccccn3)CC2)CC1
InChIKey: FCPLDXWPGMEXLL-KDURUIRLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8OH-DPAT from 5HT1A receptor in rat hippocampal membrane
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 351.49, ALogP 3.94, HBA 4, HBD 0, PSA 28.6, QED 0.83
Compound (SMILES): COc1cccc([C@H]2CC[C@@H](N3CCN(c4ccccn4)CC3)CC2)c1
InChIKey: SHEZXZSIBXLQMP-PUZFROQSSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8OH-DPAT from 5HT1A receptor in rat hippocampal membrane
Measurement: Ki = 815 nM (pChEMBL 6.090000152587891)
Descriptors: MW 351.49, ALogP 3.94, HBA 4, HBD 0, PSA 28.6, QED 0.83
Compound (SMILES): COc1ccc([C@H]2CC[C@@H](N3CCN(c4ccccn4)CC3)CC2)cc1
InChIKey: PQGLTWUOVHNAGW-PUZFROQSSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8OH-DPAT from 5HT1A receptor in rat hippocampal membrane
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 351.49, ALogP 3.94, HBA 4, HBD 0, PSA 28.6, QED 0.83
Compound (SMILES): COc1ccccc1[C@H]1CC[C@H](N2CCN(c3ccccn3)CC2)CC1
InChIKey: FCPLDXWPGMEXLL-WGSAOQKQSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane without cerebellum
Measurement: Ki = 2.86 nM (pChEMBL 8.539999961853027)
Descriptors: MW 351.49, ALogP 3.94, HBA 4, HBD 0, PSA 28.6, QED 0.83
Compound (SMILES): COc1cccc(CCc2ccccc2OCCCCCN2CCc3cc(OC)c(OC)cc3C2)c1
InChIKey: UZHJKQAEGCHEJR-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1-mediated [3H]vinblastine transportation in human Caco-2 cells
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 489.66, ALogP 6.11, HBA 5, HBD 0, PSA 40.16, QED 0.27
Compound (SMILES): c1ccc2c(c1)cnc1ccccc12
InChIKey: RDOWQLZANAYVLL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 179.22, ALogP 3.39, HBA 1, HBD 0, PSA 12.89, QED 0.48
Compound (SMILES): c1ccc2c(c1)Cc1ccccc1O2
InChIKey: GJCOSYZMQJWQCA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 182.22, ALogP 3.38, HBA 1, HBD 0, PSA 9.23, QED 0.52
Compound (SMILES): C=CCN1C[C@@H]2[C@H](O)CC[C@H]1CN2Cc1ccc(OC)cc1
InChIKey: YASTXGPLRSAXQH-CGTJXYLNSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in guinea pig brain homogenate
Measurement: Ki = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 302.42, ALogP 1.89, HBA 4, HBD 1, PSA 35.94, QED 0.84
Compound (SMILES): C=CCN1C[C@H]2[C@@H](O)CC[C@@H]1CN2Cc1ccc(OC)cc1
InChIKey: YASTXGPLRSAXQH-NJAFHUGGSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in guinea pig brain homogenate
Measurement: Ki = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 302.42, ALogP 1.89, HBA 4, HBD 1, PSA 35.94, QED 0.84
Compound (SMILES): C=CCN1C[C@@H]2[C@H](O)CC[C@H]1CN2Cc1ccc(OC)cc1OC
InChIKey: PPOMIEBKBJAFCD-CGTJXYLNSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in guinea pig brain homogenate
Measurement: Ki = 9140 nM (pChEMBL 5.039999961853027)
Descriptors: MW 332.44, ALogP 1.9, HBA 5, HBD 1, PSA 45.17, QED 0.81
Compound (SMILES): C=CCN1C[C@H]2[C@@H](O)CC[C@@H]1CN2Cc1ccc(OC)cc1OC
InChIKey: PPOMIEBKBJAFCD-NJAFHUGGSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in guinea pig brain homogenate
Measurement: Ki = 9670 nM (pChEMBL 5.010000228881836)
Descriptors: MW 332.44, ALogP 1.9, HBA 5, HBD 1, PSA 45.17, QED 0.81
Compound (SMILES): C=CCN1C[C@@H]2[C@H](OC)CC[C@H]1CN2Cc1ccc(OC)cc1
InChIKey: OVOUDWSXPLANNM-QXAKKESOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in guinea pig brain homogenate
Measurement: Ki = 4030 nM (pChEMBL 5.389999866485596)
Descriptors: MW 316.45, ALogP 2.54, HBA 4, HBD 0, PSA 24.94, QED 0.75
Compound (SMILES): O=C(O)c1ccc(NS(=O)(=O)/C=C/c2ccccc2)cc1
InChIKey: KNCKFVUBJAWFPQ-ZHACJKMWSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 303.34, ALogP 2.8, HBA 3, HBD 2, PSA 83.47, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)/C=C/c2ccccc2)cc1
InChIKey: KTQFCPAZJBKJQK-ZHACJKMWSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 338.41, ALogP 1.75, HBA 4, HBD 2, PSA 106.33, QED 0.87
Compound (SMILES): CC(=O)CCCCC[C@H](NC(=O)C1CCCCN1C)c1ncc(-c2ccccc2)[nH]1
InChIKey: GFBFIGQHSCLECS-AIBWNMTMSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant C-terminally flag tagged HDAC1
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 410.56, ALogP 4.26, HBA 4, HBD 2, PSA 78.09, QED 0.57
Compound (SMILES): CC(=O)CCCCC[C@H](NC(=O)C1CCCN(C)C1)c1ncc(-c2ccccc2)[nH]1
InChIKey: CXDRCLYFWVVMMH-LBAQZLPGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant C-terminally flag tagged HDAC1
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 410.56, ALogP 4.12, HBA 4, HBD 2, PSA 78.09, QED 0.58
Compound (SMILES): CC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(-c2ccccc2)[nH]1
InChIKey: WVIVOVMCXKDQPW-NRFANRHFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant C-terminally flag tagged HDAC1
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 410.56, ALogP 4.12, HBA 4, HBD 2, PSA 78.09, QED 0.58
Compound (SMILES): CC(=O)CCCCC[C@H](NC(=O)CN1CCN(C)CC1)c1ncc(-c2ccccc2)[nH]1
InChIKey: DVRMJBBYHFIUML-NRFANRHFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant C-terminally flag tagged HDAC1
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 425.58, ALogP 3.02, HBA 5, HBD 2, PSA 81.33, QED 0.54
Compound (SMILES): C[S+](C)CC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O.[Br-]
InChIKey: LVUPZDGQFKXWES-VROPFNGYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of recombinant human tissue transglutaminase-mediated biotin X-cadaverine incorporation into N,N'-dimethylcasein after 1 hr
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 487.6, ALogP 2.32, HBA 5, HBD 3, PSA 121.8, QED 0.37
Compound (SMILES): CCCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3ccc(O)cc3)C2)cc1
InChIKey: VSIWWORCEGQUCZ-NMXAJACMSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human recombinant muscarinic M2 receptor expressed in CHO cells coexpressing chimeric G protein Gqi5 assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 560.65, ALogP 3.79, HBA 7, HBD 5, PSA 140.23, QED 0.22
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3ccc(O)cc3)C2)cc1
InChIKey: XKJHWFAMUVWRDJ-NMXAJACMSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human recombinant muscarinic M2 receptor expressed in CHO cells coexpressing chimeric G protein Gqi5 assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 560.65, ALogP 3.79, HBA 7, HBD 5, PSA 140.23, QED 0.24
Compound (SMILES): CC(C)COC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3ccc(O)cc3)C2)cc1
InChIKey: CLKRLHFNFDDTQF-BTMGADRYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human recombinant muscarinic M2 receptor expressed in CHO cells coexpressing chimeric G protein Gqi5 assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 574.68, ALogP 4.03, HBA 7, HBD 5, PSA 140.23, QED 0.22
Compound (SMILES): O=C(Nc1ccc(C(=O)OCC2CC2)cc1)N[C@@H](Cc1ccc(O)cc1)C(=O)NC1CCN(Cc2ccc(O)cc2)C1
InChIKey: WUQAXDTXXDUDGH-BTMGADRYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human recombinant muscarinic M2 receptor expressed in CHO cells coexpressing chimeric G protein Gqi5 assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 572.66, ALogP 3.79, HBA 7, HBD 5, PSA 140.23, QED 0.22
Compound (SMILES): CNC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3ccc(C#N)cc3)C2)cc1
InChIKey: AMSLUDLIDFRROJ-GPNIZQGCSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human recombinant muscarinic M2 receptor expressed in CHO cells coexpressing chimeric G protein Gqi5 assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 540.62, ALogP 2.75, HBA 6, HBD 5, PSA 146.59, QED 0.28
Compound (SMILES): O=C(O)c1c(O)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: AQBLBIVMAAUENI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 esterase activity by spectrophotometry
Measurement: IC50 = 7640 nM (pChEMBL 5.119999885559082)
Descriptors: MW 228.12, ALogP 0.91, HBA 6, HBD 2, PSA 143.81, QED 0.58
Compound (SMILES): Cc1cccc(C(=O)O)c1O
InChIKey: WHSXTWFYRGOBGO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 152.15, ALogP 1.4, HBA 2, HBD 2, PSA 57.53, QED 0.64
Compound (SMILES): O=C(c1ccccc1C(F)(F)F)N1CCC(N2CCC(n3c(=O)[nH]c4cc(Cl)ccc43)CC2)CC1
InChIKey: AQIOZTSTCKLBDS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at muscarinic M1 receptor
Measurement: EC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 506.96, ALogP 4.94, HBA 4, HBD 1, PSA 61.34, QED 0.55
Compound (SMILES): O=C(c1cccc(Cl)c1)N1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1
InChIKey: QSWNXPCHWZDBMP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at muscarinic M1 receptor
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 438.96, ALogP 3.92, HBA 4, HBD 1, PSA 61.34, QED 0.67
Compound (SMILES): O=C(c1cccc(Cl)c1)N1CCC(N2CCC(n3c(=O)[nH]c4cc(Cl)ccc43)CC2)CC1
InChIKey: ATABUFAIIIFSIQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at muscarinic M1 receptor
Measurement: EC50 = 7110 nM (pChEMBL 5.150000095367432)
Descriptors: MW 473.4, ALogP 4.58, HBA 4, HBD 1, PSA 61.34, QED 0.61
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(C2CCN(S(=O)(=O)c3ccccc3)CC2)CC1
InChIKey: HWZDNTLZVCRSLF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at muscarinic M1 receptor
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 440.57, ALogP 2.82, HBA 5, HBD 1, PSA 78.41, QED 0.68
Compound (SMILES): Cc1ccc(Nc2nc(NCCc3ccncc3)ncc2-c2nnc(C3CC3)o2)cc1
InChIKey: VIVVUXJMHUNAFB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of GST-tagged FLT3 by ELISA
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 413.49, ALogP 4.51, HBA 8, HBD 2, PSA 101.65, QED 0.44
Compound (SMILES): Oc1ccc(Nc2nc(NCCc3ccncc3)ncc2-c2nnc(C3CC3)o2)cc1
InChIKey: PBPZCBWBEMJSBP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of GST-tagged FLT3 by ELISA
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 415.46, ALogP 3.9, HBA 9, HBD 3, PSA 121.88, QED 0.37
Compound (SMILES): Oc1cccc(Nc2nc(NCCc3ccncc3)ncc2-c2nnc(C3CC3)o2)c1
InChIKey: DGIDRZDTIIWYJJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of GST-tagged FLT3 by ELISA
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 415.46, ALogP 3.9, HBA 9, HBD 3, PSA 121.88, QED 0.39
Compound (SMILES): CCOc1nc(NCCc2ccncc2)ncc1-c1nnc(C2CC2)o1
InChIKey: NCLCRAHDLMNHHS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of GST-tagged FLT3 by ELISA
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 352.4, ALogP 2.85, HBA 8, HBD 1, PSA 98.85, QED 0.66
Compound (SMILES): Clc1ccccc1-c1nnn[nH]1
InChIKey: PSUIIKIEUATWCZ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to 6-His-tagged human LDHA (2 to 322 amino acid residue) expressed in Escherichia coli BL21 (DE3) cells by NMR analysis in presence of NADH
Measurement: Kd = 4200000 nM (pChEMBL 2.380000114440918)
Descriptors: MW 180.6, ALogP 1.52, HBA 3, HBD 1, PSA 54.46, QED 0.72
Compound (SMILES): Clc1cccc(-c2nnn[nH]2)c1
InChIKey: OLEWPGUJZBDDKJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli Rosetta (DE3) cells assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 20 mins by HPLC analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 180.6, ALogP 1.52, HBA 3, HBD 1, PSA 54.46, QED 0.72
Compound (SMILES): Clc1ccc(-c2nnn[nH]2)cc1
InChIKey: BGKOVWIBDZMJPN-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81-T451 residues) C330S mutant expressed in HEK293S cells using OPTS substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 180.6, ALogP 1.52, HBA 3, HBD 1, PSA 54.46, QED 0.72
Compound (SMILES): CC(=O)O[C@H]1CC[C@@H]2C(=CC[C@H]3[C@@]2(C)CC[C@@]2(C)[C@@H]4CC(C)(C)CC[C@]4(C)CC[C@]32C)C1(C)C
InChIKey: CQQNBMVDVWGBMD-JZWVFCOJSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-mediated NO production in LPS-induced mouse BV2 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 468.77, ALogP 8.74, HBA 2, HBD 0, PSA 26.3, QED 0.28
Compound (SMILES): COc1cc(Nc2nccc(-c3nc(CO)cs3)n2)cc(C(F)(F)F)c1
InChIKey: XOXJNDPEHAKNBZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK-mediated FCepsilonRI signaling activity by mast cell degranulation assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 382.37, ALogP 3.86, HBA 7, HBD 2, PSA 80.16, QED 0.7
Compound (SMILES): OCc1csc(-c2ccnc(Nc3cc(O)cc(C(F)(F)F)c3)n2)n1
InChIKey: CXXHIMHTNIDPAR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK-mediated FCepsilonRI signaling activity by mast cell degranulation assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 368.34, ALogP 3.56, HBA 7, HBD 3, PSA 91.16, QED 0.65
Compound (SMILES): COc1cc(Nc2nccc(-c3ncc(C)s3)n2)cc(C(F)(F)F)c1
InChIKey: ZCPTVEVIYXDFQI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK-mediated FCepsilonRI signaling activity by mast cell degranulation assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 366.37, ALogP 4.68, HBA 6, HBD 1, PSA 59.93, QED 0.73
Compound (SMILES): Cc1cc(Nc2nccc(-c3nc(CO)cs3)n2)cc(C(F)(F)F)c1
InChIKey: IUEXHNTZDWOAIZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK-mediated FCepsilonRI signaling activity by mast cell degranulation assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 366.37, ALogP 4.16, HBA 6, HBD 2, PSA 70.93, QED 0.73
Compound (SMILES): Cn1c(Nc2ccc(Br)cc2)nc2cc(Oc3ccnc(C(=O)NCCO)c3)ccc21
InChIKey: DMCSEJJVWUBBBX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RafV600E mutant by ELISA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 482.34, ALogP 3.99, HBA 7, HBD 3, PSA 101.3, QED 0.37
Compound (SMILES): CCCC1CCCCN1C(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccc(Br)cc2)n3C)ccn1
InChIKey: XTXUJHNEHHATPI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RafV600E mutant by ELISA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 548.49, ALogP 7.06, HBA 6, HBD 1, PSA 72.28, QED 0.27
Compound (SMILES): CN(C)C(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccc(Br)cc2)n3C)ccn1
InChIKey: IZEKXRNALORAHP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RafV600E mutant by ELISA
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 466.34, ALogP 4.97, HBA 6, HBD 1, PSA 72.28, QED 0.45
Compound (SMILES): O=C(O)COc1ccc(C#Cc2ccccc2)cc1
InChIKey: TXUDMMKVFYBXOP-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in human 1321N1 cells by calcium fluorescence assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 252.27, ALogP 2.55, HBA 2, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): Cc1ccccc1C#Cc1ccc(OCC(=O)O)cc1
InChIKey: ZUXGFKWBSMEYJC-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in human 1321N1 cells by calcium fluorescence assay
Measurement: EC50 = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 266.3, ALogP 2.86, HBA 2, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NC(=O)CCCc1ccccc1
InChIKey: NJDNYPJEXDZZKT-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at histamine H2 receptor in guinea pig spontaneously beating right atrium assessed as positive chronotropic activity
Measurement: EC50 = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 313.4, ALogP 2.01, HBA 3, HBD 4, PSA 93.66, QED 0.34
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NC(=O)CCCCc1ccccc1
InChIKey: CSAKAHRWRJLYBQ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at histamine H2 receptor in guinea pig spontaneously beating right atrium assessed as positive chronotropic activity
Measurement: EC50 = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 327.43, ALogP 2.4, HBA 3, HBD 4, PSA 93.66, QED 0.32
Compound (SMILES): CC(C(=O)NC(=N)NCCCc1c[nH]cn1)C1CCCCC1
InChIKey: AFTLSANLJDCKNX-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor in guinea pig ileum assessed as inhibition of histamine-induced positive chronotropic activity
Measurement: Kd = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 305.43, ALogP 2.2, HBA 3, HBD 4, PSA 93.66, QED 0.37
Compound (SMILES): CC(CC(=O)NC(=N)NCCCc1c[nH]cn1)C1CCCCC1
InChIKey: GVGOZYJHWUIVHV-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at histamine H2 receptor in guinea pig spontaneously beating right atrium assessed as positive chronotropic activity
Measurement: EC50 = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 319.45, ALogP 2.59, HBA 3, HBD 4, PSA 93.66, QED 0.35
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NC(=O)C1CCCCC1
InChIKey: BMUUWLQTYRICEF-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at histamine H2 receptor in guinea pig spontaneously beating right atrium assessed as positive chronotropic activity
Measurement: EC50 = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 277.37, ALogP 1.56, HBA 3, HBD 4, PSA 93.66, QED 0.37
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NC(=O)CC1CCCCC1
InChIKey: GRHNPETZKNATKG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor in guinea pig ileum assessed as inhibition of histamine-induced positive chronotropic activity
Measurement: Kd = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 291.4, ALogP 1.95, HBA 3, HBD 4, PSA 93.66, QED 0.37
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CC2)C(=O)NCN3c2ccccc2)nc1
InChIKey: PXEWZGVZHBQFDU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in mammalian cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 524.65, ALogP 4.58, HBA 7, HBD 3, PSA 103.59, QED 0.33
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CC2)CNC(=O)N3)nc1
InChIKey: PCLVYCVVWYEUSB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in mammalian cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 448.55, ALogP 3.3, HBA 6, HBD 4, PSA 112.38, QED 0.46
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CC2)COC(=O)N3)nc1
InChIKey: JTRXBBMHXPLEMC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Activity at human ERG expressed in CHO cells by patch-clamp assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 449.54, ALogP 3.72, HBA 7, HBD 3, PSA 109.58, QED 0.52
Compound (SMILES): C[C@H](N)C(=O)N[C@H]1CCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: JHJTWSSGXYISJM-MQGJPIDWSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to N-terminal 6xHis-tagged human cloned XIAP BIR3 domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization-based competitive binding assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 448.57, ALogP 2.27, HBA 4, HBD 3, PSA 104.53, QED 0.63
Compound (SMILES): CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Br)cc3)c2Cn2cncn2)o1
InChIKey: DGTIQUVYTKPRJK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHOK1 cells by liquid scintillation spectrometry
Measurement: IC50 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 573.28, ALogP 6.6, HBA 8, HBD 0, PSA 87.45, QED 0.24
Compound (SMILES): CC1(c2nnc(-c3nn(-c4ccc(Cl)cc4Cl)c(-c4ccc(Br)cc4)c3Cn3cncn3)o2)CC1
InChIKey: RGSDXXQCJZKCCD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHOK1 cells by liquid scintillation spectrometry
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 571.27, ALogP 6.35, HBA 8, HBD 0, PSA 87.45, QED 0.24
Compound (SMILES): FC(F)(F)C1(c2nnc(-c3nn(-c4ccc(Cl)cc4Cl)c(-c4ccc(Br)cc4)c3Cn3cncn3)o2)CC1
InChIKey: SMMDQQCYEUMSNY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHOK1 cells by liquid scintillation spectrometry
Measurement: IC50 = 948 nM (pChEMBL 6.019999980926514)
Descriptors: MW 625.24, ALogP 6.89, HBA 8, HBD 0, PSA 87.45, QED 0.2
Compound (SMILES): CC(=O)CCCCC[C@H](NC(=O)CCN1CCCCC1)c1ncc(-c2ccccc2)[nH]1
InChIKey: UKHBEXKFQIFIBM-QFIPXVFZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant C-terminally flag tagged HDAC1
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 424.59, ALogP 4.65, HBA 4, HBD 2, PSA 78.09, QED 0.49
Compound (SMILES): Br.CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(OCCCN(C)C)cc2)nc1
InChIKey: HGQJZVBLNLRJSO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 451.57, ALogP 2.68, HBA 8, HBD 1, PSA 105.67, QED 0.41
Compound (SMILES): CNCCC(c1ccccc1)c1c[nH]c2ccccc12
InChIKey: HYXMIUGYZHSSJS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 264.37, ALogP 3.91, HBA 1, HBD 2, PSA 27.82, QED 0.72
Compound (SMILES): CCNC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3ccc(C#N)cc3)C2)cc1
InChIKey: LKIPSYLMJNHCQL-RXBHZZDJSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human recombinant muscarinic M2 receptor expressed in CHO cells coexpressing chimeric G protein Gqi5 assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 554.65, ALogP 3.14, HBA 6, HBD 5, PSA 146.59, QED 0.26
Compound (SMILES): C[C@H](N)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: HUNKZBAXZXQBEQ-QGQQZZQASA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to N-terminal 6xHis-tagged human cloned XIAP BIR3 domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization-based competitive binding assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 462.59, ALogP 2.66, HBA 4, HBD 3, PSA 104.53, QED 0.61
Compound (SMILES): CC[C@H](N)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: SPMRYEMCEZYTQS-ZJZGAYNASA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to N-terminal 6xHis-tagged human cloned XIAP BIR3 domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization-based competitive binding assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 476.62, ALogP 3.05, HBA 4, HBD 3, PSA 104.53, QED 0.57
Compound (SMILES): CC[C@H](NC)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: NLJQXGSVYYFGHX-QORCZRPOSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to N-terminal 6xHis-tagged human cloned XIAP BIR3 domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization-based competitive binding assay
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 490.65, ALogP 3.31, HBA 4, HBD 3, PSA 90.54, QED 0.53
Compound (SMILES): CC[C@@H](C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O)N1CCCC1
InChIKey: QERNPHRNQHFRIT-LJWNLINESA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to N-terminal 6xHis-tagged human cloned XIAP BIR3 domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization-based competitive binding assay
Measurement: Ki = 856 nM (pChEMBL 6.070000171661377)
Descriptors: MW 530.71, ALogP 4.19, HBA 4, HBD 2, PSA 81.75, QED 0.54
Compound (SMILES): CC[C@@H](C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O)N1CCOCC1
InChIKey: OYMUMWGTIVZDEF-LJWNLINESA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to N-terminal 6xHis-tagged human cloned XIAP BIR3 domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization-based competitive binding assay
Measurement: Ki = 32870 nM (pChEMBL 4.480000019073486)
Descriptors: MW 546.71, ALogP 3.42, HBA 5, HBD 2, PSA 90.98, QED 0.53
Compound (SMILES): C[C@H](O)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: MEIDRYNCEXLIEO-QGQQZZQASA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to N-terminal 6xHis-tagged human cloned XIAP BIR3 domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization-based competitive binding assay
Measurement: Ki = 12970 nM (pChEMBL 4.889999866485596)
Descriptors: MW 463.58, ALogP 2.69, HBA 4, HBD 3, PSA 98.74, QED 0.61
Compound (SMILES): O=C(Nc1cccc(SC(F)(F)F)c1)N1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1
InChIKey: CKUGQYKWEJWUKL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at muscarinic M1 receptor
Measurement: EC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 519.59, ALogP 5.27, HBA 5, HBD 2, PSA 73.37, QED 0.46
Compound (SMILES): Cc1c(-c2nnc(C(C)C)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: XBLIMDBQZCDRMM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 447.75, ALogP 6.98, HBA 5, HBD 0, PSA 56.74, QED 0.34
Compound (SMILES): CCCCc1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)o1
InChIKey: NILNXRXBILNBBW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 461.78, ALogP 7.2, HBA 5, HBD 0, PSA 56.74, QED 0.3
Compound (SMILES): CCCCCc1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)o1
InChIKey: QCKWSXWWEAZDDQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 71.8 nM (pChEMBL 7.139999866485596)
Descriptors: MW 475.81, ALogP 7.59, HBA 5, HBD 0, PSA 56.74, QED 0.26
Compound (SMILES): CCC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)o1
InChIKey: KWOCXECMEUERDC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 475.81, ALogP 7.55, HBA 5, HBD 0, PSA 56.74, QED 0.3
Compound (SMILES): CCCCC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)o1
InChIKey: UAJUIWJRDMDJMP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 503.86, ALogP 8.33, HBA 5, HBD 0, PSA 56.74, QED 0.25
Compound (SMILES): Cc1c(-c2nnc(C3(C(F)(F)F)CC3)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: YVWOKNLLSSRNEZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 8.53 nM (pChEMBL 8.069999694824219)
Descriptors: MW 513.73, ALogP 7.45, HBA 5, HBD 0, PSA 56.74, QED 0.28
Compound (SMILES): Cc1c(-c2nnc(-c3ccccc3)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: CFXXIASVGIPKOS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 481.77, ALogP 7.52, HBA 5, HBD 0, PSA 56.74, QED 0.27
Compound (SMILES): Cc1c(-c2nnc(Cc3ccccc3)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: FYKVMCCSKWMERC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 495.8, ALogP 7.45, HBA 5, HBD 0, PSA 56.74, QED 0.25
Compound (SMILES): Cc1c(-c2nnc(C(C)c3ccccc3)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: NXUKFPOSZAFRND-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 509.82, ALogP 8.01, HBA 5, HBD 0, PSA 56.74, QED 0.24
Compound (SMILES): Cc1c(-c2nnc(C(C)(C)c3ccccc3)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: LOOOUSQNLSSPFV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 8.42 nM (pChEMBL 8.069999694824219)
Descriptors: MW 523.85, ALogP 8.18, HBA 5, HBD 0, PSA 56.74, QED 0.23
Compound (SMILES): Cc1c(-c2nnc(-c3cccs3)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: SDWWTBWAPACEIV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 96.6 nM (pChEMBL 7.010000228881836)
Descriptors: MW 487.8, ALogP 7.59, HBA 6, HBD 0, PSA 56.74, QED 0.26
Compound (SMILES): Cc1c(-c2nnc(-c3ccncc3)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: ZVWGJIWWOQUJCP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 563 nM (pChEMBL 6.25)
Descriptors: MW 482.76, ALogP 6.92, HBA 6, HBD 0, PSA 69.63, QED 0.28
Compound (SMILES): Cc1c(-c2nnc(-c3cnccn3)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: HIJIBVDTUURNGD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 483.75, ALogP 6.31, HBA 7, HBD 0, PSA 82.52, QED 0.3
Compound (SMILES): CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C2CC2)o1
InChIKey: GBGBDDBVJBHFLR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHOK1 cells by liquid scintillation spectrometry
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 487.82, ALogP 7.72, HBA 5, HBD 0, PSA 56.74, QED 0.3