lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1c2ccccc2nnn1CCN1CCN(c2cccc3ccccc23)CC1
InChIKey: JQQXUGWNTUCGOI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5HT2C receptor in Sprague-Dawley rat frontal cortical homogenates after 15 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 385.47, ALogP 2.77, HBA 6, HBD 0, PSA 54.26, QED 0.54
Compound (SMILES): O=c1c2ccccc2nnn1CCCN1CCN(c2cccc3ccccc23)CC1
InChIKey: VTPLXEUSMDJJMM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]Ketanserin from 5HT2A receptor in Sprague-Dawley rat frontal cortical homogenates after 15 mins
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 399.5, ALogP 3.16, HBA 6, HBD 0, PSA 54.26, QED 0.52
Compound (SMILES): O=c1c2ccccc2nnn1OCCN1CCN(c2cccc3ccccc23)CC1
InChIKey: GTEJVFXEOPITIQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]Ketanserin from 5HT2A receptor in Sprague-Dawley rat frontal cortical homogenates after 15 mins
Measurement: Ki = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 401.47, ALogP 2.2, HBA 7, HBD 0, PSA 63.49, QED 0.51
Compound (SMILES): O=c1c2ccccc2nnn1OCCCN1CCN(c2cccc3ccccc23)CC1
InChIKey: DMXFORFTCSBZNW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]Ketanserin from 5HT2A receptor in Sprague-Dawley rat frontal cortical homogenates after 15 mins
Measurement: Ki = 721 nM (pChEMBL 6.139999866485596)
Descriptors: MW 415.5, ALogP 2.59, HBA 7, HBD 0, PSA 63.49, QED 0.45
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1OCCN1CCN(c2cccc3ccccc23)CC1
InChIKey: XVVQTXOUNBDUSY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]Ketanserin from 5HT2A receptor in Sprague-Dawley rat frontal cortical homogenates after 15 mins
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 417.51, ALogP 2.7, HBA 5, HBD 0, PSA 53.09, QED 0.55
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1OCCCN1CCN(c2cccc3ccccc23)CC1
InChIKey: RUFAUUMYKFPZQN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]Ketanserin from 5HT2A receptor in Sprague-Dawley rat frontal cortical homogenates after 15 mins
Measurement: Ki = 91.8 nM (pChEMBL 7.039999961853027)
Descriptors: MW 431.54, ALogP 3.09, HBA 5, HBD 0, PSA 53.09, QED 0.4
Compound (SMILES): N#C/N=C(\NCCCN1CCN(c2cccc3ccccc23)CC1)c1ccncc1
InChIKey: AAKZKXONERDTDD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]Ketanserin from 5HT2A receptor in Sprague-Dawley rat frontal cortical homogenates after 15 mins
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 398.51, ALogP 3.26, HBA 5, HBD 1, PSA 67.55, QED 0.3
Compound (SMILES): N#C/N=C(\NCCCN1CCN(c2cccc3ccccc23)CC1)c1ccccn1
InChIKey: YWTAKDXVVAFCSC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]Ketanserin from 5HT2A receptor in Sprague-Dawley rat frontal cortical homogenates after 15 mins
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 398.51, ALogP 3.26, HBA 5, HBD 1, PSA 67.55, QED 0.3
Compound (SMILES): NCC[C@@H]1CCO[C@H](c2ccccc2)O1
InChIKey: LJKUWGLQYXGUBX-NEPJUHHUSA-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 homogenates
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 207.27, ALogP 1.84, HBA 3, HBD 1, PSA 44.48, QED 0.82
Compound (SMILES): c1ccc(CNCC[C@@H]2CCO[C@H](c3ccccc3)O2)cc1
InChIKey: JLNLKCUPVSEAMW-MOPGFXCFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor PCP binding site in guinea pig brain by liquid scintillation counting
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 297.4, ALogP 3.67, HBA 3, HBD 1, PSA 30.49, QED 0.83
Compound (SMILES): CC[C@@]1(c2ccccc2)OCC[C@@H](CCN)O1
InChIKey: NNHCRVIMTXXWIF-ZIAGYGMSSA-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 homogenates
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 235.33, ALogP 2.4, HBA 3, HBD 1, PSA 44.48, QED 0.87
Compound (SMILES): CC[C@@]1(c2ccccc2)OCC[C@@H](CCNCc2ccccc2)O1
InChIKey: HSDJKXKQVVQRKG-NHCUHLMSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor PCP binding site in guinea pig brain by liquid scintillation counting
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 325.45, ALogP 4.23, HBA 3, HBD 1, PSA 30.49, QED 0.77
Compound (SMILES): C=CCN1CCN(c2c(NC(=O)c3ccc(Br)o3)cccc2C(F)(F)F)CC1
InChIKey: PIZUOGLRMJQXEK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 458.28, ALogP 4.62, HBA 4, HBD 1, PSA 48.72, QED 0.66
Compound (SMILES): C=CCN1CCN(c2c(NC(=O)c3ccc(Br)o3)cccc2-c2ccccc2)CC1
InChIKey: BHRVONRAOWCXOG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 466.38, ALogP 5.27, HBA 4, HBD 1, PSA 48.72, QED 0.5
Compound (SMILES): C=CCN1CCN(c2c(NC(=O)c3ccc(Br)o3)cccc2Nc2ccccc2)CC1
InChIKey: KXOWPDXQFCZQJI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 481.39, ALogP 5.35, HBA 5, HBD 2, PSA 60.75, QED 0.45
Compound (SMILES): C=CCN1CCN(c2c(Cl)cccc2NC(=O)c2cnc(Br)s2)CC1
InChIKey: INGLARCWUNLRGV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 441.78, ALogP 4.12, HBA 5, HBD 1, PSA 48.47, QED 0.71
Compound (SMILES): C=CCN1CCN(c2c(Cl)cccc2NC(=O)c2nc(Br)cs2)CC1
InChIKey: XXNJHIJZQXGDEO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 441.78, ALogP 4.12, HBA 5, HBD 1, PSA 48.47, QED 0.71
Compound (SMILES): C=CCN1CCN(c2c(Cl)cccc2NC(=O)c2ccc[nH]2)CC1
InChIKey: NGHYJTPCQZDPGC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 344.85, ALogP 3.23, HBA 3, HBD 2, PSA 51.37, QED 0.82
Compound (SMILES): CC(C)C1=N[C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)CCCN6C(=O)c7ccccc7C6=O)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)CS1
InChIKey: BODOHUCWCQTCDD-LBWKNVSKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate by spectroscopic Ellmans method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 673.96, ALogP 6.73, HBA 7, HBD 1, PSA 90.28, QED 0.32
Compound (SMILES): COc1cccc(CN(C)[C@@H](C)[C@H]2[C@H](O)C[C@@]3(C)[C@@H]4CC[C@H]5[C@]6(C)CSC(C(C)C)=N[C@H]6CC[C@@]56C[C@@]46C(=O)C[C@]23C)c1
InChIKey: MNADYPWSJDDNJK-SGOUQRLHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate by spectroscopic Ellmans method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 606.92, ALogP 7.25, HBA 6, HBD 1, PSA 62.13, QED 0.37
Compound (SMILES): COc1ccc(CN(C)[C@@H](C)[C@H]2[C@H](O)C[C@@]3(C)[C@@H]4CC[C@H]5[C@]6(C)CSC(C(C)C)=N[C@H]6CC[C@@]56C[C@@]46C(=O)C[C@]23C)cc1
InChIKey: JNQCYAPDXOOPBU-SGOUQRLHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate by spectroscopic Ellmans method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 606.92, ALogP 7.25, HBA 6, HBD 1, PSA 62.13, QED 0.37
Compound (SMILES): CC(C)C1=N[C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)Cc6ccccc6C(F)(F)F)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)CS1
InChIKey: YTWWSBXEMIYTEK-NGZBDLKASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate by spectroscopic Ellmans method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 644.89, ALogP 8.26, HBA 5, HBD 1, PSA 52.9, QED 0.35
Compound (SMILES): CC(C)C1=N[C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)Cc6cccc(C(F)(F)F)c6)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)CS1
InChIKey: WOMHDKBUDDJYHQ-NGZBDLKASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate by spectroscopic Ellmans method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 644.89, ALogP 8.26, HBA 5, HBD 1, PSA 52.9, QED 0.35
Compound (SMILES): CC(C)C1=N[C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)Cc6ccc(C(F)(F)F)cc6)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)CS1
InChIKey: AGHZIEXSJDHZPW-NGZBDLKASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate by spectroscopic Ellmans method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 644.89, ALogP 8.26, HBA 5, HBD 1, PSA 52.9, QED 0.35
Compound (SMILES): CC(C)C1=N[C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)CCN6C(=O)c7ccccc7C6=O)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)CS1
InChIKey: JEZIOZMCMPTLRQ-RKYOAFJVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate by spectroscopic Ellmans method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 659.94, ALogP 6.34, HBA 7, HBD 1, PSA 90.28, QED 0.36
Compound (SMILES): CC(C)C1=N[C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)CS1
InChIKey: DTDCDTSLQAMFQK-PDIVMOMKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate by spectroscopic Ellmans method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 500.79, ALogP 5.68, HBA 5, HBD 1, PSA 52.9, QED 0.54
Compound (SMILES): CN[C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@]5(C)CSC(C(C)C)=N[C@H]5CC[C@@]45C[C@@]35C(=O)C[C@]12C
InChIKey: XMAZYYDJYBXRBC-LAYXPMECSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate by spectroscopic Ellmans method
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 486.77, ALogP 5.33, HBA 5, HBD 2, PSA 61.69, QED 0.57
Compound (SMILES): CC(=O)N(C)[C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@]5(C)CSC(C(C)C)=N[C@H]5CC[C@@]45C[C@@]35C(=O)C[C@]12C
InChIKey: USMPQJQUGATUJU-FPIMZWEASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate by spectroscopic Ellmans method
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 528.8, ALogP 5.59, HBA 5, HBD 1, PSA 69.97, QED 0.52
Compound (SMILES): CC(C)C1=N[C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)C(=O)c6ccccc6)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)CS1
InChIKey: WYTLMUZAZAXEOI-FDWYMNALSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate by spectroscopic Ellmans method
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 590.87, ALogP 6.89, HBA 5, HBD 1, PSA 69.97, QED 0.41
Compound (SMILES): CC(C)C1=N[C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)C(=O)OC(C)(C)C)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)CS1
InChIKey: YQRCNYYDEFPBOB-RQTKVAEISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate by spectroscopic Ellmans method
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 586.88, ALogP 6.98, HBA 6, HBD 1, PSA 79.2, QED 0.39
Compound (SMILES): CC(C)C1=N[C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)Cc6ccccc6)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)CS1
InChIKey: WOJRPSBNVRDMLF-VRGGLLGESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate by spectroscopic Ellmans method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 576.89, ALogP 7.25, HBA 5, HBD 1, PSA 52.9, QED 0.4
Compound (SMILES): CC(C)C1=N[C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)CCc6ccccc6)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)CS1
InChIKey: DTTWZPSCBDLSIM-KXMYWBMJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate by spectroscopic Ellmans method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 590.92, ALogP 7.29, HBA 5, HBD 1, PSA 52.9, QED 0.38
Compound (SMILES): CC(C)C1=N[C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)CCCc6ccccc6)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)CS1
InChIKey: VIXJWHYOARGMSA-ZCBCEXPUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate by spectroscopic Ellmans method
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 604.95, ALogP 7.68, HBA 5, HBD 1, PSA 52.9, QED 0.35
Compound (SMILES): COc1ccccc1CN(C)[C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@]5(C)CSC(C(C)C)=N[C@H]5CC[C@@]45C[C@@]35C(=O)C[C@]12C
InChIKey: BSACLFCWNMRHBP-DRFRAUJUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate by spectroscopic Ellmans method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 606.92, ALogP 7.25, HBA 6, HBD 1, PSA 62.13, QED 0.37
Compound (SMILES): C[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@]5(C)COC(C(F)(F)F)=N[C@H]5CC[C@@]45C[C@@]35C(=O)C[C@]12C)N(C)C
InChIKey: OCJHMOWUBWLDOJ-GDDBXAOJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate by spectroscopic Ellmans method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.64, ALogP 4.87, HBA 5, HBD 1, PSA 62.13, QED 0.58
Compound (SMILES): C[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@]5(C)COC(C(C)(C)F)=N[C@H]5CC[C@@]45C[C@@]35C(=O)C[C@]12C)N(C)C
InChIKey: IIOIREJLGHVBEW-PVSMGPIOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate by spectroscopic Ellmans method
Measurement: IC50 = 744 nM (pChEMBL 6.130000114440918)
Descriptors: MW 502.72, ALogP 5.05, HBA 5, HBD 1, PSA 62.13, QED 0.59
Compound (SMILES): C[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@]5(C)COC(C(F)(C(F)(F)F)C(F)(F)F)=N[C@H]5CC[C@@]45C[C@@]35C(=O)C[C@]12C)N(C)C
InChIKey: LXDBYLCKHFKKMI-GDDBXAOJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate by spectroscopic Ellmans method
Measurement: IC50 = 3003 nM (pChEMBL 5.519999980926514)
Descriptors: MW 610.66, ALogP 6.14, HBA 5, HBD 1, PSA 62.13, QED 0.39
Compound (SMILES): CC(C)C1=N[C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)CN1C
InChIKey: UMALVRAIVYQJPD-YRGUKJKLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate by spectroscopic Ellmans method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.77, ALogP 4.87, HBA 5, HBD 1, PSA 56.14, QED 0.6
Compound (SMILES): CCN1C[C@]2(C)[C@H](CC=C3C[C@H]4C(=O)C[C@]5(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]5(C)[C@@H]4CC[C@H]32)N=C1C(C)C
InChIKey: GFPVUVWOUXWVMM-FRQZXBGDSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate by spectroscopic Ellmans method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.8, ALogP 5.43, HBA 5, HBD 1, PSA 56.14, QED 0.51
Compound (SMILES): CC(C)C1=N[C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)N1
InChIKey: ZGEKJOYQLKDFAH-CTWIKKIVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate by spectroscopic Ellmans method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.71, ALogP 4.28, HBA 5, HBD 2, PSA 64.93, QED 0.65
Compound (SMILES): CC(C)C1=N[C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)C=C1
InChIKey: FOVBVZLMLHBULA-DBCGSKAISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate by spectroscopic Ellmans method
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 480.74, ALogP 5.54, HBA 4, HBD 1, PSA 52.9, QED 0.58
Compound (SMILES): CC(C)C1=N[C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)CC1
InChIKey: XXJQHNDZKODONX-DBCGSKAISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate by spectroscopic Ellmans method
Measurement: IC50 = 618 nM (pChEMBL 6.210000038146973)
Descriptors: MW 482.75, ALogP 5.76, HBA 4, HBD 1, PSA 52.9, QED 0.56
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)c2ccc3[nH]nc(C4CCN(C)CC4)c3c2)cc1
InChIKey: QWHMNVFMPYFMCB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 receptor expressed in HeLa cells assessed as inhibition of 5-HT-induced cAMP accumulation
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 397.54, ALogP 4.33, HBA 4, HBD 1, PSA 66.06, QED 0.71
Compound (SMILES): C=CCN1CCN(c2c(Cl)cccc2NC(=O)c2cccc(C)n2)CC1
InChIKey: ACLOKVWLCNWXDQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 370.88, ALogP 3.6, HBA 4, HBD 1, PSA 48.47, QED 0.82
Compound (SMILES): C=CCN1CCN(c2c(Cl)cccc2NC(=O)c2cccc(Br)c2)CC1
InChIKey: WXYKZRGWZIBZOK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 434.76, ALogP 4.66, HBA 3, HBD 1, PSA 35.58, QED 0.7
Compound (SMILES): C=CCN1CCN(c2c(Cl)cccc2NC(=O)c2ncccn2)CC1
InChIKey: GBXUSRNOXVCLLF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 357.85, ALogP 2.69, HBA 5, HBD 1, PSA 61.36, QED 0.83
Compound (SMILES): C=CCN1CCN(c2c(Cl)cccc2NC(=O)c2ccc(C#N)cn2)CC1
InChIKey: JSGWRVWXKJDFER-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 381.87, ALogP 3.17, HBA 5, HBD 1, PSA 72.26, QED 0.81
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(Br)o2)c1N1CCC2(CC1)OCCO2
InChIKey: NJOQHORLRFTUGK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 421.29, ALogP 3.95, HBA 5, HBD 1, PSA 63.94, QED 0.81
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(Cl)o2)c1N1CCC2(CC1)OCCO2
InChIKey: YRFPTZPAVDAEDW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 376.84, ALogP 3.84, HBA 5, HBD 1, PSA 63.94, QED 0.88
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(F)o2)c1N1CCC2(CC1)OCCO2
InChIKey: SHBXAJXKKQHYFU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 360.39, ALogP 3.32, HBA 5, HBD 1, PSA 63.94, QED 0.91
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(C#N)o2)c1N1CCC2(CC1)OCCO2
InChIKey: SPOFWIHFQUTCOI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 367.41, ALogP 3.06, HBA 6, HBD 1, PSA 87.73, QED 0.9
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C)c2N2CCC3(CC2)OCCO3)o1
InChIKey: BHMYLUVZDOIZTR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 356.42, ALogP 3.49, HBA 5, HBD 1, PSA 63.94, QED 0.91
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(C(F)F)o2)c1N1CCC2(CC1)OCCO2
InChIKey: RTMJIFPHPQZXEZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 392.4, ALogP 4.12, HBA 5, HBD 1, PSA 63.94, QED 0.85
Compound (SMILES): CCc1ccc(C(=O)Nc2cccc(C)c2N2CCC3(CC2)OCCO3)o1
InChIKey: SGKOQVKJURANLQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 370.45, ALogP 3.75, HBA 5, HBD 1, PSA 63.94, QED 0.89
Compound (SMILES): CC#Cc1ccc(C(=O)Nc2cccc(C)c2N2CCC3(CC2)OCCO3)o1
InChIKey: JUCZVVOFLZHKJP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 380.44, ALogP 3.56, HBA 5, HBD 1, PSA 63.94, QED 0.83
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(Cc3ccccc3)o2)c1N1CCC2(CC1)OCCO2
InChIKey: GWNXTVDEGCQLHU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 432.52, ALogP 4.77, HBA 5, HBD 1, PSA 63.94, QED 0.63
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(C)c2N2CCC3(CC2)OCCO3)o1
InChIKey: VMQZTUVADKYPAR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 372.42, ALogP 3.19, HBA 6, HBD 1, PSA 73.17, QED 0.89
Compound (SMILES): CC(=O)Nc1ccc(C(=O)Nc2cccc(C)c2N2CCC3(CC2)OCCO3)o1
InChIKey: MXIMLBXMMQOIHB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 399.45, ALogP 3.14, HBA 6, HBD 2, PSA 93.04, QED 0.82
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(Nc3ccccc3)o2)c1N1CCC2(CC1)OCCO2
InChIKey: OVXXGHJEWKPOTH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 433.51, ALogP 4.93, HBA 6, HBD 2, PSA 75.97, QED 0.59
Compound (SMILES): CN1CCC(c2n[nH]c3ccc(S(=O)(=O)c4cccc(Cl)c4)cc23)CC1
InChIKey: PBVKHJUVAZGVFV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 receptor expressed in HeLa cells assessed as inhibition of 5-HT-induced cAMP accumulation
Measurement: IC50 = 754 nM (pChEMBL 6.119999885559082)
Descriptors: MW 389.91, ALogP 3.86, HBA 4, HBD 1, PSA 66.06, QED 0.74
Compound (SMILES): CN1CCC(c2n[nH]c3ccc(S(=O)(=O)c4cccc5ccccc45)cc23)CC1
InChIKey: RLVDJFWXVLBZCY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 receptor expressed in HeLa cells assessed as inhibition of 5-HT-induced cAMP accumulation
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 405.52, ALogP 4.36, HBA 4, HBD 1, PSA 66.06, QED 0.55
Compound (SMILES): CN1CCC(c2n[nH]c3ccc(S(=O)(=O)c4ccc5ccccc5c4)cc23)CC1
InChIKey: BJLXTIRVHASGOE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 receptor expressed in HeLa cells assessed as inhibition of 5-HT-induced cAMP accumulation
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 405.52, ALogP 4.36, HBA 4, HBD 1, PSA 66.06, QED 0.55
Compound (SMILES): COc1cc2ncnc(N3CCC(CCNS(N)(=O)=O)CC3)c2cc1OC
InChIKey: BFPJKUMKCZVVRO-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Competitive-inhibition of recombinant human N-terminal His-tagged soluble NPP1 (Val191 to Leu591 residues) expressed in mouse NSO cells using ATP as substrate by capillary electrophoresis method
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 395.49, ALogP 1.05, HBA 7, HBD 2, PSA 119.67, QED 0.72
Compound (SMILES): Cc1ccc(C2=CCC(C)(C)c3cc(C(=O)/C=C/c4ccc(C(=O)O)cc4)ccc32)cc1
InChIKey: SBFXPLUUMAMXFA-OVCLIPMQSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P22605
Assay: Antagonist activity at yeast GAL4 fused mouse RARbeta ligand binding domain expressed in HeLa cells assessed as inhibition of TTNPB-induced receptor transactivation by luciferase reporter gene assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 422.52, ALogP 6.7, HBA 2, HBD 1, PSA 54.37, QED 0.37
Compound (SMILES): Cc1ccc(C2=CCC(C)(C)c3cc(C(O)/C=C/c4ccc(C(=O)O)cc4)ccc32)cc1
InChIKey: AVLJAELXNLCNBA-OVCLIPMQSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P22605
Assay: Antagonist activity at yeast GAL4 fused mouse RARbeta ligand binding domain expressed in HeLa cells assessed as inhibition of TTNPB-induced receptor transactivation by luciferase reporter gene assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 424.54, ALogP 6.55, HBA 2, HBD 2, PSA 57.53, QED 0.49
Compound (SMILES): CS(=O)(=O)c1ccc([C@@H](C[C@H]2CCC(=O)C2)C(=O)Nc2cnccn2)cc1Cl
InChIKey: XEANIURBPHCHMG-SWLSCSKDSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Displacement of TAFMT from human pancreatic N-terminal His6-tagged glucokinase isoform 1 expressed in Escherichia coli BL21(DE3) by stopped-flow fluorometric method
Measurement: Kd = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 421.91, ALogP 3.02, HBA 6, HBD 1, PSA 106.09, QED 0.77
Compound (SMILES): Cc1csc(NC(=O)c2cc(Sc3nccn3C)c(F)cc2N)n1
InChIKey: QRAPPCRWBSQAAM-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as formation of glucose-6-phosphate by G6PDH/NADP coupled assay
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 363.44, ALogP 3.31, HBA 7, HBD 2, PSA 85.83, QED 0.69
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)no2)c(OCCCC(=O)O)c1
InChIKey: IYEGVMAMDJDMCE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of protein tyrosine phosphatase-1B at 10 uM incubated for 10 mins using pNPP substrate in presence of 0.01% Triton X-100 by modified Goldstein method
Measurement: IC50 = 22360 nM (pChEMBL 4.650000095367432)
Descriptors: MW 353.37, ALogP 4.26, HBA 5, HBD 1, PSA 81.79, QED 0.61
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)no2)c(O)c1
InChIKey: BZWWDJSLSIBSLZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of protein tyrosine phosphatase-1B at 10 uM incubated for 10 mins using pNPP substrate in presence of 0.01% Triton X-100 by modified Goldstein method
Measurement: IC50 = 27630 nM (pChEMBL 4.559999942779541)
Descriptors: MW 267.28, ALogP 3.72, HBA 4, HBD 1, PSA 55.49, QED 0.79
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)no2)c(OCCN(C)C)c1
InChIKey: YIKHIWJTJWYQAT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of protein tyrosine phosphatase-1B at 10 uM incubated for 10 mins using pNPP substrate in presence of 0.01% Triton X-100 by modified Goldstein method
Measurement: IC50 = 24290 nM (pChEMBL 4.619999885559082)
Descriptors: MW 338.41, ALogP 3.96, HBA 5, HBD 0, PSA 47.73, QED 0.65
Compound (SMILES): CCN(CC)CCOc1cc(OC)ccc1-c1cc(-c2ccccc2)no1
InChIKey: MRIBFGUNSNBFDO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of protein tyrosine phosphatase-1B at 10 uM incubated for 10 mins using pNPP substrate in presence of 0.01% Triton X-100 by modified Goldstein method
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 366.46, ALogP 4.74, HBA 5, HBD 0, PSA 47.73, QED 0.55
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)no2)c(OCCN(C(C)C)C(C)C)c1
InChIKey: GVVUFEQNFLRMNU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of protein tyrosine phosphatase-1B at 10 uM incubated for 10 mins using pNPP substrate in presence of 0.01% Triton X-100 by modified Goldstein method
Measurement: IC50 = 5440 nM (pChEMBL 5.260000228881836)
Descriptors: MW 394.52, ALogP 5.51, HBA 5, HBD 0, PSA 47.73, QED 0.48
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)no2)c(OCCN2CCOCC2)c1
InChIKey: VQVFYTGPIKXWMZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of protein tyrosine phosphatase-1B at 10 uM incubated for 10 mins using pNPP substrate in presence of 0.01% Triton X-100 by modified Goldstein method
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 380.44, ALogP 3.73, HBA 6, HBD 0, PSA 56.96, QED 0.62
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)no2)c(OCCN2CCCC2)c1
InChIKey: DMBPQAWYCKWQTB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of protein tyrosine phosphatase-1B at 10 uM incubated for 10 mins using pNPP substrate in presence of 0.01% Triton X-100 by modified Goldstein method
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 364.45, ALogP 4.49, HBA 5, HBD 0, PSA 47.73, QED 0.62
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)no2)c(OCCN2CCCCC2)c1
InChIKey: MFPWLXKLEDRKJX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of protein tyrosine phosphatase-1B at 10 uM incubated for 10 mins using pNPP substrate in presence of 0.01% Triton X-100 by modified Goldstein method
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 378.47, ALogP 4.88, HBA 5, HBD 0, PSA 47.73, QED 0.59
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)no2)c(OCCCCl)c1
InChIKey: GDVYBLFYHQBVHZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of protein tyrosine phosphatase-1B at 10 uM incubated for 10 mins using pNPP substrate in presence of 0.01% Triton X-100 by modified Goldstein method
Measurement: IC50 = 56890 nM (pChEMBL 4.25)
Descriptors: MW 343.81, ALogP 5.02, HBA 4, HBD 0, PSA 44.49, QED 0.45
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)no2)c(OCCCN(C)C)c1
InChIKey: JSYNQPNGQMJPBB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of protein tyrosine phosphatase-1B at 10 uM incubated for 10 mins using pNPP substrate in presence of 0.01% Triton X-100 by modified Goldstein method
Measurement: IC50 = 25340 nM (pChEMBL 4.599999904632568)
Descriptors: MW 352.43, ALogP 4.35, HBA 5, HBD 0, PSA 47.73, QED 0.56
Compound (SMILES): CCN(CC)CCCOc1cc(OC)ccc1-c1cc(-c2ccccc2)no1
InChIKey: ZXQDXHQZGYXMKW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of protein tyrosine phosphatase-1B at 10 uM incubated for 10 mins using pNPP substrate in presence of 0.01% Triton X-100 by modified Goldstein method
Measurement: IC50 = 28160 nM (pChEMBL 4.550000190734863)
Descriptors: MW 380.49, ALogP 5.13, HBA 5, HBD 0, PSA 47.73, QED 0.46
Compound (SMILES): CCCCN(C)CCCOc1cc(OC)ccc1-c1cc(-c2ccccc2)no1
InChIKey: WSOQCQJWGCHCMU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of protein tyrosine phosphatase-1B at 10 uM incubated for 10 mins using pNPP substrate in presence of 0.01% Triton X-100 by modified Goldstein method
Measurement: IC50 = 37460 nM (pChEMBL 4.429999828338623)
Descriptors: MW 394.52, ALogP 5.52, HBA 5, HBD 0, PSA 47.73, QED 0.4
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)no2)c(OCCCN2CCCC2)c1
InChIKey: PNCFZTDLKBLHJY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of protein tyrosine phosphatase-1B at 10 uM incubated for 10 mins using pNPP substrate in presence of 0.01% Triton X-100 by modified Goldstein method
Measurement: IC50 = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 378.47, ALogP 4.88, HBA 5, HBD 0, PSA 47.73, QED 0.52
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)no2)c(OCCCN2CCCCC2)c1
InChIKey: KLSUEAFUVPJWEL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of protein tyrosine phosphatase-1B at 10 uM incubated for 10 mins using pNPP substrate in presence of 0.01% Triton X-100 by modified Goldstein method
Measurement: IC50 = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 392.5, ALogP 5.27, HBA 5, HBD 0, PSA 47.73, QED 0.49
Compound (SMILES): CCOC(=O)COc1cc(OC)ccc1-c1cc(-c2ccccc2)no1
InChIKey: KTVQXTVONZKEFB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of protein tyrosine phosphatase-1B at 10 uM incubated for 10 mins using pNPP substrate in presence of 0.01% Triton X-100 by modified Goldstein method
Measurement: IC50 = 5350 nM (pChEMBL 5.269999980926514)
Descriptors: MW 353.37, ALogP 3.96, HBA 6, HBD 0, PSA 70.79, QED 0.6
Compound (SMILES): CCOC(=O)CCCOc1cc(OC)ccc1-c1cc(-c2ccccc2)no1
InChIKey: HNERFVUOTXSSHP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of protein tyrosine phosphatase-1B at 10 uM incubated for 10 mins using pNPP substrate in presence of 0.01% Triton X-100 by modified Goldstein method
Measurement: IC50 = 26710 nM (pChEMBL 4.570000171661377)
Descriptors: MW 381.43, ALogP 4.74, HBA 6, HBD 0, PSA 70.79, QED 0.39
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)no2)c(OCC(=O)O)c1
InChIKey: JAOUSQBTKLRYSB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of protein tyrosine phosphatase-1B at 10 uM incubated for 10 mins using pNPP substrate in presence of 0.01% Triton X-100 by modified Goldstein method
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 325.32, ALogP 3.48, HBA 5, HBD 1, PSA 81.79, QED 0.75
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)no2)c(OCC2CO2)c1
InChIKey: QKWRKAAALNNZSC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of protein tyrosine phosphatase-1B at 10 uM incubated for 10 mins using pNPP substrate in presence of 0.01% Triton X-100 by modified Goldstein method
Measurement: IC50 = 31320 nM (pChEMBL 4.5)
Descriptors: MW 323.35, ALogP 3.79, HBA 5, HBD 0, PSA 57.02, QED 0.65
Compound (SMILES): CCN(CC)CC(O)COc1cc(OC)ccc1-c1cc(-c2ccccc2)no1
InChIKey: MVLHECKIGUCGIK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of protein tyrosine phosphatase-1B at 10 uM incubated for 10 mins using pNPP substrate in presence of 0.01% Triton X-100 by modified Goldstein method
Measurement: IC50 = 6890 nM (pChEMBL 5.159999847412109)
Descriptors: MW 396.49, ALogP 4.1, HBA 6, HBD 1, PSA 67.96, QED 0.56
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)no2)c(OCC(O)CN2CCCC2)c1
InChIKey: DPIXYXSKEQHPBV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of protein tyrosine phosphatase-1B at 10 uM incubated for 10 mins using pNPP substrate in presence of 0.01% Triton X-100 by modified Goldstein method
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 394.47, ALogP 3.85, HBA 6, HBD 1, PSA 67.96, QED 0.63
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)no2)c(OCC(O)CN2CCCCC2)c1
InChIKey: ASPDVKYIJNFYNH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of protein tyrosine phosphatase-1B at 10 uM incubated for 10 mins using pNPP substrate in presence of 0.01% Triton X-100 by modified Goldstein method
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 408.5, ALogP 4.24, HBA 6, HBD 1, PSA 67.96, QED 0.6
Compound (SMILES): O=C(NCCCN1CCC(c2c(Cl)cccc2Cl)CC1)[C@H]1CCCN1Cc1ccccc1
InChIKey: UWHDLFOAIARROU-XMMPIXPASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]DPN from human recombinant kappa-type opioid receptor expressed in CHO cell membranes
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 474.48, ALogP 5.34, HBA 3, HBD 1, PSA 35.58, QED 0.52
Compound (SMILES): C(#C[C@H]1CCCN1)c1cccnc1.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: WFMCRIANBABPQC-DHHYICGYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Mus musculus
UniProt: P49582
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in C57BL/6J mouse hippocampal membrane
Measurement: Ki = 733 nM (pChEMBL 6.130000114440918)
Descriptors: MW 172.23, ALogP 1.19, HBA 2, HBD 1, PSA 24.92, QED 0.59
Compound (SMILES): CN(C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccc(S(=O)(=O)NC3CC3)cc2)ncc1C(F)(F)F
InChIKey: HSRFESCGWSJMOZ-QZTJIDSGSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of PYK2 by PYK2-LI-COR cellular assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 484.55, ALogP 3.57, HBA 7, HBD 3, PSA 99.25, QED 0.53
Compound (SMILES): C=CCNc1ccnc2sc3c(=O)n(-c4ccc(OC)cc4)cnc3c12
InChIKey: DSRSSQVJRLQNGG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 364.43, ALogP 3.6, HBA 7, HBD 1, PSA 69.04, QED 0.55
Compound (SMILES): C=CCNc1ccnc2sc3c(=O)n(-c4ccc(C)cc4)cnc3c12
InChIKey: JZYRCEBNOFGLTK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 348.43, ALogP 3.9, HBA 6, HBD 1, PSA 59.81, QED 0.57
Compound (SMILES): C=CCNc1ccnc2sc3c(=O)n(-c4ccc(Cl)cc4)cnc3c12
InChIKey: WVUUYUBPRJLORS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 368.85, ALogP 4.25, HBA 6, HBD 1, PSA 59.81, QED 0.55
Compound (SMILES): C=CCNc1ccnc2sc3c(=O)n(-c4ccc(Br)cc4)cnc3c12
InChIKey: UACRBNZRULBVDY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 413.3, ALogP 4.36, HBA 6, HBD 1, PSA 59.81, QED 0.51
Compound (SMILES): C=CCNc1ccnc2sc3c(=O)n(-c4ccc(F)c(OC)c4)cnc3c12
InChIKey: APAUJASDVVDRFR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 382.42, ALogP 3.74, HBA 7, HBD 1, PSA 69.04, QED 0.53
Compound (SMILES): C=CCNc1ccnc2sc3c(=O)n(-c4ccc(F)cc4)cnc3c12
InChIKey: FONUUVGMXJQRAK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 352.39, ALogP 3.73, HBA 6, HBD 1, PSA 59.81, QED 0.57
Compound (SMILES): C=CCN(C)c1ccnc2sc3c(=O)n(-c4ccc(Cl)cc4)cnc3c12
InChIKey: KSSPGPSHQNCEJH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 382.88, ALogP 4.27, HBA 6, HBD 0, PSA 51.02, QED 0.49
Compound (SMILES): C=CCN(C)c1ccnc2sc3c(=O)n(-c4ccc(OC)cc4)cnc3c12
InChIKey: YERZNEGYJUCCPH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 378.46, ALogP 3.63, HBA 7, HBD 0, PSA 60.25, QED 0.5
Compound (SMILES): C=CCN(C)c1ccnc2sc3c(=O)n(-c4ccc(Br)cc4)cnc3c12
InChIKey: UBKLKAVCOFMUAX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 427.33, ALogP 4.38, HBA 6, HBD 0, PSA 51.02, QED 0.45
Compound (SMILES): C=C(C)CNc1ccnc2sc3c(=O)n(-c4ccc(Cl)cc4)cnc3c12
InChIKey: QWPXZEAFNZGUKP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 382.88, ALogP 4.64, HBA 6, HBD 1, PSA 59.81, QED 0.52
Compound (SMILES): C=C(C)CNc1ccnc2sc3c(=O)n(-c4ccc(C)cc4)cnc3c12
InChIKey: AFKSTFXIAKZKBK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 362.46, ALogP 4.29, HBA 6, HBD 1, PSA 59.81, QED 0.55
Compound (SMILES): C=C(C)CNc1ccnc2sc3c(=O)n(-c4ccc(OC)cc4)cnc3c12
InChIKey: SCSSZXFNHBOMBS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 378.46, ALogP 3.99, HBA 7, HBD 1, PSA 69.04, QED 0.53
Compound (SMILES): C=C(C)CNc1ccnc2sc3c(=O)n(-c4ccc(Br)cc4)cnc3c12
InChIKey: VSZGTFORDITXDC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 427.33, ALogP 4.75, HBA 6, HBD 1, PSA 59.81, QED 0.48
Compound (SMILES): C=C(C)CNc1ccnc2sc3c(=O)n(-c4ccc(OC)c(F)c4)cnc3c12
InChIKey: WMYDDNATIVVRLS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 396.45, ALogP 4.13, HBA 7, HBD 1, PSA 69.04, QED 0.51
Compound (SMILES): C=C(C)CNc1ccnc2sc3c(=O)n(-c4ccc5c(c4)OCCO5)cnc3c12
InChIKey: SHCJTBXDCMEPIX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 406.47, ALogP 3.75, HBA 8, HBD 1, PSA 78.27, QED 0.52
Compound (SMILES): C=C(C)CNc1ccnc2sc3c(=O)n(-c4ccc5c(c4)OCO5)cnc3c12
InChIKey: DYIGNEBNVYLHGK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 392.44, ALogP 3.71, HBA 8, HBD 1, PSA 78.27, QED 0.53
Compound (SMILES): C#CCNc1ccnc2sc3c(=O)n(-c4ccc(Cl)cc4)cnc3c12
InChIKey: MAYHTEHJUHRFSA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 366.83, ALogP 3.69, HBA 6, HBD 1, PSA 59.81, QED 0.56
Compound (SMILES): C#CCNc1ccnc2sc3c(=O)n(-c4ccc(C)cc4)cnc3c12
InChIKey: CEJVVRHTVXTMIG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 346.42, ALogP 3.35, HBA 6, HBD 1, PSA 59.81, QED 0.58
Compound (SMILES): C#CCNc1ccnc2sc3c(=O)n(-c4ccc(OC)cc4)cnc3c12
InChIKey: WIAAIYJUCDAKFY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells by whole cell patch-clamp assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 362.41, ALogP 3.05, HBA 7, HBD 1, PSA 69.04, QED 0.57