lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@]1(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)N=C(N)c2ccccc21
InChIKey: FUODELWGAIAPOS-OAQYLSRUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MR121-labeled WSEVNLDAEFRC peptide as substrate incubated for 4 mins prior to substrate addition measured after 2 mins by fluorescence assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 376.85, ALogP 3.97, HBA 4, HBD 2, PSA 80.37, QED 0.73
Compound (SMILES): NC1=NC2(CCc3ccc(NC(=O)c4ccc(Cl)cn4)cc32)CO1
InChIKey: SPCACAONOMDGOG-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MR121-labeled WSEVNLDAEFRC peptide as substrate incubated for 4 mins prior to substrate addition measured after 2 mins by fluorescence assay
Measurement: IC50 = 10780 nM (pChEMBL 4.96999979019165)
Descriptors: MW 342.79, ALogP 2.47, HBA 5, HBD 2, PSA 89.6, QED 0.88
Compound (SMILES): NC1=NC2(CCc3ccc(NC(=O)c4ccc(Cl)cn4)cc32)CS1
InChIKey: BXBCTBZVFUCZMK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MR121-labeled WSEVNLDAEFRC peptide as substrate incubated for 4 mins prior to substrate addition measured after 2 mins by fluorescence assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 358.85, ALogP 3.19, HBA 5, HBD 2, PSA 80.37, QED 0.86
Compound (SMILES): CN1C(=O)C[C@@](C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)N=C1N
InChIKey: PNANZSBGXNGJED-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MR121-labeled WSEVNLDAEFRC peptide as substrate incubated for 4 mins prior to substrate addition measured after 2 mins by fluorescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 371.83, ALogP 2.38, HBA 5, HBD 2, PSA 100.68, QED 0.86
Compound (SMILES): CN1CC[C@@](C)(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C1N
InChIKey: QQYCZBPVVWBIFS-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing wild type human APP assessed as reduction in amyloid beta40 level after 18 to 20 hrs by AlphaLISA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 375.84, ALogP 2.99, HBA 5, HBD 2, PSA 83.61, QED 0.86
Compound (SMILES): CN1CC(N)=NC(C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)C1
InChIKey: YDTKBAVBHFZIQT-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing wild type human APP assessed as reduction in amyloid beta40 level after 18 to 20 hrs by AlphaLISA
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 357.85, ALogP 2.51, HBA 5, HBD 2, PSA 83.61, QED 0.88
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)CCOC(N)=N1
InChIKey: CDNCNEWZGVRQRT-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhitbition Assay: 48.5 .mu.L of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=.epsilon.-amino-n-capronic acid, Eu=Europium cryptate) was added to each well of 96-hole half-area plate (a black plate: Costar), and after addition of 0.5 .mu.l of the test compound (dissolved in N,N'-dimethyl formaldehyde) and 1 .mu.l of Recombinant human BACE1(R&D Systems), the reaction mixture was incubated at 30.degree. C. for 3 hours. The substrate peptide was synthesized by reacting Cryptate TBPCOOH mono SMP (CIS bio international) with Biotin-XSEVNLDAEFRHDSGC (Peptide Institute, Inc.). The final concentrations of the substrate peptide and Recombinant human BACE1 were adjusted to 18 nmol/L and 7.4 nmol/L, respectively, and the reaction was performed in sodium acetate buffer (50 mmol/L sodium acetate, pH 5.0, 0.008% Triton X-100).After the incubation for reaction, 50 .mu.l of 8.0 .mu.g/ml Streptavidin-XL665 (CIS bio international) dissolved in phosphate buffer.
Measurement: IC50 < 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 397.24, ALogP 3.73, HBA 5, HBD 2, PSA 89.6, QED 0.83
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)COCC(N)=N1
InChIKey: BBTMSQSMAGSWCB-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MR121-labeled WSEVNLDAEFRC peptide as substrate incubated for 4 mins prior to substrate addition measured after 2 mins by fluorescence assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 362.79, ALogP 2.73, HBA 5, HBD 2, PSA 89.6, QED 0.88
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)COCC(N)=N1
InChIKey: OKFGZBROUWWARI-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MR121-labeled WSEVNLDAEFRC peptide as substrate incubated for 4 mins prior to substrate addition measured after 2 mins by fluorescence assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 397.24, ALogP 3.38, HBA 5, HBD 2, PSA 89.6, QED 0.83
Compound (SMILES): NC1=NC2(c3cccc(NC(=O)c4ccc(Cl)cn4)c3)CC2CS1
InChIKey: PXQWSONWLAAKGA-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MR121-labeled WSEVNLDAEFRC peptide as substrate incubated for 4 mins prior to substrate addition measured after 2 mins by fluorescence assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 358.85, ALogP 3.26, HBA 5, HBD 2, PSA 80.37, QED 0.88
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CCC2(CC2)C(N)=N1
InChIKey: RAZJMBZQZOFYHI-IBGZPJMESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MR121-labeled WSEVNLDAEFRC peptide as substrate incubated for 4 mins prior to substrate addition measured after 2 mins by fluorescence assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 386.86, ALogP 4.27, HBA 4, HBD 2, PSA 80.37, QED 0.83
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)C[C@@H]2C[C@@H]2C(N)=N1
InChIKey: MELPDVINWCDKRF-JXBWDGJFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MR121-labeled WSEVNLDAEFRC peptide as substrate incubated for 4 mins prior to substrate addition measured after 2 mins by fluorescence assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 372.83, ALogP 3.74, HBA 4, HBD 2, PSA 80.37, QED 0.86
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)Cc2ccccc2C(N)=N1
InChIKey: HYYQMCVDWIIXHE-QFIPXVFZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MR121-labeled WSEVNLDAEFRC peptide as substrate incubated for 4 mins prior to substrate addition measured after 2 mins by fluorescence assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 408.86, ALogP 4.3, HBA 4, HBD 2, PSA 80.37, QED 0.68
Compound (SMILES): CC1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)c2ccccc2O1
InChIKey: VPRIEZAAWFVLOJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MR121-labeled WSEVNLDAEFRC peptide as substrate incubated for 4 mins prior to substrate addition measured after 2 mins by fluorescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 410.84, ALogP 4.1, HBA 5, HBD 2, PSA 89.6, QED 0.68
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CCCOC(N)=N1
InChIKey: VSJNYKGDHZATGL-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MR121-labeled WSEVNLDAEFRC peptide as substrate incubated for 4 mins prior to substrate addition measured after 2 mins by fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 376.82, ALogP 3.47, HBA 5, HBD 2, PSA 89.6, QED 0.86
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CCOCC(N)=N1
InChIKey: INHMXSSOQVTRFA-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MR121-labeled WSEVNLDAEFRC peptide as substrate incubated for 4 mins prior to substrate addition measured after 2 mins by fluorescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 376.82, ALogP 3.12, HBA 5, HBD 2, PSA 89.6, QED 0.86
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)COCCC(N)=N1
InChIKey: WOZIINQXNVZSGZ-SFHVURJKSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6IE75
Assay: Inhibition of BACE2 in rat INS-1E cells assessed as TMEM27 cleavage preincubated for 2 hrs followed by doxycycline addition measured after 46 hrs by ELISA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 376.82, ALogP 3.12, HBA 5, HBD 2, PSA 89.6, QED 0.86
Compound (SMILES): NC1=N[C@@]2(c3cc(NC(=O)c4ccc(Cl)cn4)ccc3F)C[C@H]2COC1
InChIKey: HOPLUAKMYRGQPD-YPMLDQLKSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6IE75
Assay: Inhibition of BACE2 in rat INS-1E cells assessed as TMEM27 cleavage preincubated for 2 hrs followed by doxycycline addition measured after 46 hrs by ELISA
Measurement: IC50 = 11060 nM (pChEMBL 4.960000038146973)
Descriptors: MW 374.8, ALogP 2.73, HBA 5, HBD 2, PSA 89.6, QED 0.86
Compound (SMILES): COc1ccc(C(/C=C/CN2CCC[C@H](C(=O)O)C2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIKey: RNLUGOUUDNQOGZ-AVDOZPHPSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of GABA uptake at murine GAT-3 expressed in HEK293 cells
Measurement: IC50 = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 501.62, ALogP 5.4, HBA 5, HBD 1, PSA 68.23, QED 0.3
Compound (SMILES): O=C(O)CCNCCOCCN1c2ccccc2CCc2ccccc21
InChIKey: KDPCOTMDCXYAMM-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of GABA uptake at murine GAT-1 expressed in HEK293 cells
Measurement: IC50 = 20417.38 nM (pChEMBL 4.690000057220459)
Descriptors: MW 354.45, ALogP 3, HBA 4, HBD 2, PSA 61.8, QED 0.68
Compound (SMILES): O=C(O)CCNCCOCCN1c2ccccc2Sc2ccccc21
InChIKey: SUXKPJVVZARYPS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of GABA uptake at murine GAT-1 expressed in HEK293 cells
Measurement: IC50 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 358.46, ALogP 3.37, HBA 5, HBD 2, PSA 61.8, QED 0.67
Compound (SMILES): COc1ccc(C(OCCNCCC(=O)O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIKey: GCIWBLKRYTXLGU-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of GABA uptake at murine GAT-3 expressed in HEK293 cells
Measurement: IC50 = 42657.95 nM (pChEMBL 4.369999885559082)
Descriptors: MW 465.55, ALogP 4.09, HBA 6, HBD 2, PSA 86.25, QED 0.29
Compound (SMILES): CC(CC(=O)O)NCCC=C(c1ccccc1)c1ccccc1
InChIKey: KUUPTTSFCWBZFW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of GABA uptake at murine GAT-1 expressed in HEK293 cells
Measurement: IC50 = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 309.41, ALogP 3.96, HBA 2, HBD 2, PSA 49.33, QED 0.73
Compound (SMILES): CC(CC(=O)O)NCCOCCN1c2ccccc2CCc2ccccc21
InChIKey: ZOIPJVQREOAZBU-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of GABA uptake at murine GAT-1 expressed in HEK293 cells
Measurement: IC50 = 13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 368.48, ALogP 3.39, HBA 4, HBD 2, PSA 61.8, QED 0.66
Compound (SMILES): CC(CC(=O)O)NCCOCCN1c2ccccc2C=Cc2ccccc21
InChIKey: BBYXRTRMHMKFHR-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of GABA uptake at murine GAT-1 expressed in HEK293 cells
Measurement: IC50 = 17378.01 nM (pChEMBL 4.760000228881836)
Descriptors: MW 366.46, ALogP 3.78, HBA 4, HBD 2, PSA 61.8, QED 0.66
Compound (SMILES): CC(CC(=O)O)NCCOCCN1c2ccccc2Sc2ccccc21
InChIKey: WNFXBXMZWZDKQF-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of GABA uptake at murine GAT-2 expressed in HEK293 cells
Measurement: IC50 = 40738.03 nM (pChEMBL 4.389999866485596)
Descriptors: MW 372.49, ALogP 3.76, HBA 5, HBD 2, PSA 61.8, QED 0.65
Compound (SMILES): COc1ccc(C(OCCNC(C)CC(=O)O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIKey: FLSWCXOAXOLNGC-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of GABA uptake at murine GAT-3 expressed in HEK293 cells
Measurement: IC50 = 33884.42 nM (pChEMBL 4.46999979019165)
Descriptors: MW 479.57, ALogP 4.47, HBA 6, HBD 2, PSA 86.25, QED 0.28
Compound (SMILES): COc1ccc(C(/C=C/CNC(C)CC(=O)O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIKey: XLQATTZTRJREOA-BLLMUTORSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of GABA uptake at murine GAT-3 expressed in HEK293 cells
Measurement: IC50 = 60255.96 nM (pChEMBL 4.21999979019165)
Descriptors: MW 475.59, ALogP 5.06, HBA 5, HBD 2, PSA 77.02, QED 0.28
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4ccc([N+](=O)[O-])cc34)cc2)n(-c2cccc([N+](=O)[O-])c2)n1
InChIKey: KGKKAPCPGKWGNH-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT V559D/T670I double mutant (unknown origin)-mediated phosphorylation of biotinylated poly-Glu-Tyr preincubated for 30 to 60 mins prior to substrate addition by TR-FRET assay
Measurement: IC50 = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 567.57, ALogP 6.32, HBA 10, HBD 3, PSA 183.04, QED 0.15
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4ccccc34)cc2)n(-c2cccc([N+](=O)[O-])c2)n1
InChIKey: ZMQAYSHYLVAIDP-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT V559D/T670I double mutant (unknown origin)-mediated phosphorylation of biotinylated poly-Glu-Tyr preincubated for 30 to 60 mins prior to substrate addition by TR-FRET assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 522.57, ALogP 6.41, HBA 8, HBD 3, PSA 139.9, QED 0.17
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4ccc(N)cc34)cc2)n(-c2cccc(N)c2)n1
InChIKey: WQIKRJDLIIEKAG-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT V559D/T670I double mutant (unknown origin)-mediated phosphorylation of biotinylated poly-Glu-Tyr preincubated for 30 to 60 mins prior to substrate addition by TR-FRET assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 507.6, ALogP 5.67, HBA 8, HBD 5, PSA 148.8, QED 0.19
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4ccccc34)cc2)n(-c2cccc(N)c2)n1
InChIKey: SHTNULLAAVPXRC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as midazolam hydroxylation to 1'-Hydroxymidazolam after 7 mins by LC-MS/MS analysis
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 492.59, ALogP 6.08, HBA 7, HBD 4, PSA 122.78, QED 0.22
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4ccc(N)cc34)cc2)n(-c2cccc(NC(=O)OCC3c4ccccc4-c4ccccc43)c2)n1
InChIKey: IMPDDAQPTHVPIX-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT V559D/T670I double mutant (unknown origin)-mediated phosphorylation of biotinylated poly-Glu-Tyr preincubated for 30 to 60 mins prior to substrate addition by TR-FRET assay
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 729.85, ALogP 9.44, HBA 9, HBD 5, PSA 161.11, QED 0.1
Compound (SMILES): CCC(=O)Nc1ccc2ncnc(Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4cccc(N)c4)cc3)c2c1
InChIKey: PHACWCVXLRRZGX-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT V559D/T670I double mutant (unknown origin)-mediated phosphorylation of biotinylated poly-Glu-Tyr preincubated for 30 to 60 mins prior to substrate addition by TR-FRET assay
Measurement: IC50 = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 563.67, ALogP 6.43, HBA 8, HBD 5, PSA 151.88, QED 0.14
Compound (SMILES): CN(C)CCCC(=O)Nc1ccc2ncnc(Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4cccc(N)c4)cc3)c2c1
InChIKey: WIVSUJLYDAGUDC-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT V559D/T670I double mutant (unknown origin)-mediated phosphorylation of biotinylated poly-Glu-Tyr preincubated for 30 to 60 mins prior to substrate addition by TR-FRET assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 620.76, ALogP 6.36, HBA 9, HBD 5, PSA 155.12, QED 0.11
Compound (SMILES): CN1CCN(CCC(=O)Nc2ccc3ncnc(Nc4ccc(NC(=O)Nc5cc(C(C)(C)C)nn5-c5cccc(N)c5)cc4)c3c2)CC1
InChIKey: SIXVDPYFTBZLMQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as midazolam hydroxylation to 1'-Hydroxymidazolam after 7 mins by LC-MS/MS analysis
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 661.81, ALogP 5.66, HBA 10, HBD 5, PSA 158.36, QED 0.13
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4ccc(NC(=O)CCN5CCOCC5)cc34)cc2)n(-c2cccc(N)c2)n1
InChIKey: HURVYTRTFBZJAW-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT V559D/T670I double mutant (unknown origin)-mediated phosphorylation of biotinylated poly-Glu-Tyr preincubated for 30 to 60 mins prior to substrate addition by TR-FRET assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 648.77, ALogP 5.74, HBA 10, HBD 5, PSA 164.35, QED 0.13
Compound (SMILES): CCN1CCC(c2cc(OC(C)C)c(Nc3ncc(C)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)cc2C)CC1
InChIKey: XQCYJMDRMXBJIP-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of TEL-fused insulin receptor (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay
Measurement: IC50 = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 565.78, ALogP 6.75, HBA 8, HBD 2, PSA 96.45, QED 0.28
Compound (SMILES): Cc1cc(Nc2ncc(C)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CCO)CC1
InChIKey: UKUFMIUQNWAMIB-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of TEL-fused insulin receptor (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay
Measurement: IC50 = 1643 nM (pChEMBL 5.78000020980835)
Descriptors: MW 581.78, ALogP 5.72, HBA 9, HBD 3, PSA 116.68, QED 0.26
Compound (SMILES): COCCN1CCC(c2cc(OC(C)C)c(Nc3ncc(C)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)cc2C)CC1
InChIKey: UYBILPBKQDAXTL-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of TEL-fused insulin receptor (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 595.81, ALogP 6.38, HBA 9, HBD 2, PSA 105.68, QED 0.25
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNC(=O)C1
InChIKey: IHCBPZKNVNJFAT-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of TEL-fused insulin receptor (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay
Measurement: IC50 = 784 nM (pChEMBL 6.110000133514404)
Descriptors: MW 572.13, ALogP 5.89, HBA 8, HBD 3, PSA 122.31, QED 0.29
Compound (SMILES): CC(C)Oc1nc(C2CCNCC2)ncc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: UAVBPSVJXCTZOC-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NPM-fused ALK (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay
Measurement: IC50 = 36.4 nM (pChEMBL 7.440000057220459)
Descriptors: MW 546.1, ALogP 4.84, HBA 10, HBD 3, PSA 131.02, QED 0.34
Compound (SMILES): Cc1cc(Nc2cc(Nc3ccccc3S(=O)(=O)C(C)C)c(Cl)cn2)c(OC(C)C)cc1C1CCN(C)CC1
InChIKey: WKRSBMFVSRVNIH-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NPM-fused ALK (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay
Measurement: IC50 = 4240 nM (pChEMBL 5.369999885559082)
Descriptors: MW 571.19, ALogP 7.31, HBA 7, HBD 2, PSA 83.56, QED 0.28
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)N(C)C)n2)c(OC(C)C)cc1C1CCN(C)CC1
InChIKey: MFPZJISOIZABEX-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NPM-fused ALK (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 573.16, ALogP 5.77, HBA 8, HBD 2, PSA 99.69, QED 0.33
Compound (SMILES): CCN1CCC(c2cc(OC(C)C)c(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)cc2C)CC1
InChIKey: AZXPDNLEMGQMQS-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NPM-fused ALK (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay
Measurement: IC50 = 32.1 nM (pChEMBL 7.489999771118164)
Descriptors: MW 586.2, ALogP 7.09, HBA 8, HBD 2, PSA 96.45, QED 0.26
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C(C)C)CC1
InChIKey: XFABGERDXKXSEQ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NPM-fused ALK (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay
Measurement: IC50 = 29.9 nM (pChEMBL 7.519999980926514)
Descriptors: MW 600.23, ALogP 7.48, HBA 8, HBD 2, PSA 96.45, QED 0.25
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CCO)CC1
InChIKey: IFFBVWMQEXWQPC-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of TEL-fused insulin receptor (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay
Measurement: IC50 = 326.5 nM (pChEMBL 6.489999771118164)
Descriptors: MW 602.2, ALogP 6.07, HBA 9, HBD 3, PSA 116.68, QED 0.24
Compound (SMILES): COCCN1CCC(c2cc(OC(C)C)c(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)cc2C)CC1
InChIKey: OOXXIVRLCXQRPS-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of TEL-fused insulin receptor (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay
Measurement: IC50 = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 616.23, ALogP 6.72, HBA 9, HBD 2, PSA 105.68, QED 0.23
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C2CCN(C)CC2)CC1
InChIKey: GHIBWMIFAQHEOV-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of TEL-fused insulin receptor (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay
Measurement: IC50 = 1186 nM (pChEMBL 5.929999828338623)
Descriptors: MW 655.31, ALogP 7.17, HBA 9, HBD 2, PSA 99.69, QED 0.24
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CC(F)F)CC1
InChIKey: XYPDSQQXLIHTAH-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of TEL-fused insulin receptor (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay
Measurement: IC50 = 4874 nM (pChEMBL 5.309999942779541)
Descriptors: MW 622.18, ALogP 7.34, HBA 8, HBD 2, PSA 96.45, QED 0.23
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CC(=O)O)CC1
InChIKey: UWQCPRVJOPGITM-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of TEL-fused insulin receptor (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay
Measurement: IC50 = 891.5 nM (pChEMBL 6.050000190734863)
Descriptors: MW 616.18, ALogP 6.16, HBA 9, HBD 3, PSA 133.75, QED 0.23
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CC(N)=O)CC1
InChIKey: LMBKLNFIUZRASR-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of TEL-fused insulin receptor (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay
Measurement: IC50 = 361.1 nM (pChEMBL 6.440000057220459)
Descriptors: MW 615.2, ALogP 5.56, HBA 9, HBD 3, PSA 139.54, QED 0.25
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C(=O)CN(C)C)CC1
InChIKey: ADAQBVKANMBBGO-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of TEL-fused insulin receptor (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay
Measurement: IC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 643.25, ALogP 6.16, HBA 9, HBD 2, PSA 116.76, QED 0.25
Compound (SMILES): Cc1cc(Nc2ncc(C)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C)CC1
InChIKey: UARGTPGGYPAFBV-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of TEL-fused insulin receptor (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay
Measurement: IC50 = 375.3 nM (pChEMBL 6.429999828338623)
Descriptors: MW 551.76, ALogP 6.36, HBA 8, HBD 2, PSA 96.45, QED 0.32
Compound (SMILES): CC(C)Oc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: PIBITIKJRIGPID-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NPM-fused ALK (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay
Measurement: IC50 = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 642.27, ALogP 5.8, HBA 10, HBD 2, PSA 102.93, QED 0.28
Compound (SMILES): CC(C)Oc1cc(C2CCNCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: ZEURXJJLFFSRDT-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of TEL-fused insulin receptor (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay
Measurement: IC50 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 544.12, ALogP 6.05, HBA 8, HBD 3, PSA 105.24, QED 0.3
Compound (SMILES): Cc1cc(Nc2ncc(C)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1
InChIKey: RCSMIXJVDRCRBA-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of TEL-fused insulin receptor (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay
Measurement: IC50 = 541.5 nM (pChEMBL 6.269999980926514)
Descriptors: MW 537.73, ALogP 6.02, HBA 8, HBD 3, PSA 105.24, QED 0.3
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C3CCC3)n2)c(OC(C)C)cc1C1CCNCC1
InChIKey: WTLGABJSLMBEHB-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of TEL-fused insulin receptor (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay
Measurement: IC50 = 197.2 nM (pChEMBL 6.710000038146973)
Descriptors: MW 570.16, ALogP 6.51, HBA 8, HBD 3, PSA 105.24, QED 0.27
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC2CCC2)cc1C1CCNCC1
InChIKey: KZXIZEAAKHQALQ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of TEL-fused insulin receptor (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 570.16, ALogP 6.51, HBA 8, HBD 3, PSA 105.24, QED 0.27
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C)CC1
InChIKey: NBMMGFKSCSDKBQ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of TEL-fused insulin receptor (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay
Measurement: IC50 = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 572.18, ALogP 6.7, HBA 8, HBD 2, PSA 96.45, QED 0.29
Compound (SMILES): Cc1ccc2c(c1)nc(C)n2[C@H]1CC[C@@H](NC2Cc3ccc(Cl)cc3C2)CC1
InChIKey: FPALTSJFHHJHDH-BXAJPXNSSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH peptide from human MCHR1 expressed in CHOK1 cells
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 393.96, ALogP 5.55, HBA 3, HBD 1, PSA 29.85, QED 0.63
Compound (SMILES): Cc1ccc2c(c1)nc(C)n2[C@H]1CC[C@H](NC2Cc3ccc(Cl)cc3C2)CC1
InChIKey: FPALTSJFHHJHDH-YZOIIVLCSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH peptide from human MCHR1 expressed in CHOK1 cells
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 393.96, ALogP 5.55, HBA 3, HBD 1, PSA 29.85, QED 0.63
Compound (SMILES): Cc1ccc2c(c1)nc(C)n2[C@H]1CC[C@@H](NC[C@H]2Cc3ccc(Br)cc3C2)CC1
InChIKey: FCIYHBRGBZXZEL-OFAXGOBFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHOK1 cells assessed as inhibition of MCH/forskolin-stimulated cAMP production
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 452.44, ALogP 5.9, HBA 3, HBD 1, PSA 29.85, QED 0.53
Compound (SMILES): Cc1ccc2c(c1)nc(C)n2[C@H]1CC[C@@H](NCC2Cc3ccccc3C2)CC1
InChIKey: XQGMWWQPAFPQSB-ZRZAMGCNSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH peptide from human MCHR1 expressed in CHOK1 cells
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 373.54, ALogP 5.14, HBA 3, HBD 1, PSA 29.85, QED 0.69
Compound (SMILES): Cc1ccc2c(c1)nc(C)n2[C@H]1CC[C@@H](NCC2Cc3ccc(Cl)cc3C2)CC1
InChIKey: HNBFYJSHZBDBEP-KWZJIHQYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHOK1 cells assessed as inhibition of MCH/forskolin-stimulated cAMP production
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 407.99, ALogP 5.79, HBA 3, HBD 1, PSA 29.85, QED 0.59
Compound (SMILES): Cc1ccc2c(c1)nc(C)n2[C@H]1CC[C@@H](NCC2Cc3ccc(C(F)(F)F)cc3C2)CC1
InChIKey: KVDMASNWDVTZEE-KWZJIHQYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH peptide from human MCHR1 expressed in CHOK1 cells
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 441.54, ALogP 6.16, HBA 3, HBD 1, PSA 29.85, QED 0.53
Compound (SMILES): Cc1ccc2c(c1)nc(C)n2[C@H]1CC[C@@H](NC[C@H]2Cc3ccc(C#N)cc3C2)CC1
InChIKey: HPVHORCFAJLLQP-NKKJXINNSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHOK1 cells assessed as inhibition of MCH/forskolin-stimulated cAMP production
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 398.55, ALogP 5.01, HBA 4, HBD 1, PSA 53.64, QED 0.67
Compound (SMILES): CC(C)(O)c1nc2cc(Cl)ccc2n1[C@H]1CC[C@@H](NCC2Cc3ccccc3C2)CC1
InChIKey: GLRDPMBWLXNFHJ-SZPZYZBQSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHOK1 cells assessed as inhibition of MCH/forskolin-stimulated cAMP production
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 438.02, ALogP 5.41, HBA 4, HBD 2, PSA 50.08, QED 0.56
Compound (SMILES): CC(C)(O)c1nc2cc(Cl)ccc2n1[C@H]1CC[C@@H](NCC2Cc3ccc(Cl)cc3C2)CC1
InChIKey: UQBHXZLKMLKWPT-WKRVNPTQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by patch clamp technique
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 472.46, ALogP 6.06, HBA 4, HBD 2, PSA 50.08, QED 0.47
Compound (SMILES): CC(C)(O)c1nc2cc(Cl)ccc2n1[C@H]1CC[C@@H](NC[C@H]2Cc3ccc(Br)cc3C2)CC1
InChIKey: HWJLMOLODKBEJW-WQTXXOFMSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHOK1 cells assessed as inhibition of MCH/forskolin-stimulated cAMP production
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 516.91, ALogP 6.17, HBA 4, HBD 2, PSA 50.08, QED 0.43
Compound (SMILES): CC(C)(O)c1nc2cc(Cl)ccc2n1[C@H]1CC[C@@H](NCC2Cc3ccc(C(F)(F)F)cc3C2)CC1
InChIKey: HGTXQPAMHYVMBW-WKRVNPTQSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHOK1 cells assessed as inhibition of MCH/forskolin-stimulated cAMP production
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 506.01, ALogP 6.42, HBA 4, HBD 2, PSA 50.08, QED 0.42
Compound (SMILES): CC(C)(O)c1nc2cc(Cl)ccc2n1[C@H]1CC[C@@H](NC[C@H]2Cc3ccc(C#N)cc3C2)CC1
InChIKey: OKRHAYBIIRGRNK-OFAXGOBFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by patch clamp technique
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 463.03, ALogP 5.28, HBA 5, HBD 2, PSA 73.87, QED 0.54
Compound (SMILES): CC(C)(O)c1nc2cc(Cl)ccc2n1[C@H]1CC[C@@H](NC[C@@H]2Cc3ccc(C#N)cc3C2)CC1
InChIKey: OKRHAYBIIRGRNK-YSZBQJHXSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHOK1 cells assessed as inhibition of MCH/forskolin-stimulated cAMP production
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 463.03, ALogP 5.28, HBA 5, HBD 2, PSA 73.87, QED 0.54
Compound (SMILES): Cc1ccc2c(c1)nc(C(C)(C)O)n2[C@H]1CC[C@@H](NCC2Cc3ccc(F)cc3C2)CC1
InChIKey: DDGFVDLVAYBCHA-KWZJIHQYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHOK1 cells assessed as inhibition of MCH/forskolin-stimulated cAMP production
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 435.59, ALogP 5.2, HBA 4, HBD 2, PSA 50.08, QED 0.58
Compound (SMILES): Cc1ccc2c(c1)nc(C(C)(C)O)n2[C@H]1CC[C@@H](NC[C@H]2Cc3ccc(C#N)cc3C2)CC1
InChIKey: NULASFHNVGCWGL-NKKJXINNSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHOK1 cells assessed as inhibition of MCH/forskolin-stimulated cAMP production
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 442.61, ALogP 4.93, HBA 5, HBD 2, PSA 73.87, QED 0.59
Compound (SMILES): Cc1nc2cc(C#N)ccc2n1[C@H]1CC[C@@H](NCC2Cc3ccc(Cl)cc3C2)CC1
InChIKey: DNJAYBXQKCGTRY-KWZJIHQYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHOK1 cells assessed as inhibition of MCH/forskolin-stimulated cAMP production
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 418.97, ALogP 5.36, HBA 4, HBD 1, PSA 53.64, QED 0.62
Compound (SMILES): Cc1nc2cc(F)ccc2n1[C@H]1CC[C@@H](NC[C@H]2Cc3ccc(C#N)cc3C2)CC1
InChIKey: KQTXWKJKIOAAAJ-OFAXGOBFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by patch clamp technique
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 402.52, ALogP 4.84, HBA 4, HBD 1, PSA 53.64, QED 0.68
Compound (SMILES): Cc1ccc2c(c1)nc(C(C)(C)O)n2[C@H]1CC[C@H](NCC2Cc3ccc(F)cc3C2)CC1
InChIKey: DDGFVDLVAYBCHA-LUVPUJNKSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH peptide from human MCHR1 expressed in CHOK1 cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 435.59, ALogP 5.2, HBA 4, HBD 2, PSA 50.08, QED 0.58
Compound (SMILES): Cc1ccc2c(c1)nc(C(C)(C)O)n2[C@H]1CC[C@H](NC[C@H]2Cc3ccc(C#N)cc3C2)CC1
InChIKey: NULASFHNVGCWGL-OYDLWJJNSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH peptide from human MCHR1 expressed in CHOK1 cells
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 442.61, ALogP 4.93, HBA 5, HBD 2, PSA 73.87, QED 0.59
Compound (SMILES): Cc1ccc2c(c1)nc(C)n2[C@H]1CC[C@H](NC[C@H]2Cc3ccc(Br)cc3C2)C1
InChIKey: NCGVYISELWIBPB-HSQYWUDLSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH peptide from human MCHR1 expressed in CHOK1 cells
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 438.41, ALogP 5.51, HBA 3, HBD 1, PSA 29.85, QED 0.58
Compound (SMILES): Cc1ccc2c(c1)nc(C)n2[C@H]1CC[C@@H](NC[C@H]2Cc3ccc(Br)cc3C2)C1
InChIKey: NCGVYISELWIBPB-WTOYTKOKSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH peptide from human MCHR1 expressed in CHOK1 cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 438.41, ALogP 5.51, HBA 3, HBD 1, PSA 29.85, QED 0.58
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H]1CCCc2ccccc21)C(C)C
InChIKey: NKTMPLCHKZQWOG-SAKMYQHLSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP-BIR2 domain (unknown origin) by fluorescence polarization assay
Measurement: Ki = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 402.54, ALogP 1.43, HBA 4, HBD 4, PSA 99.33, QED 0.53
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)N[C@@H]1CCCc2ccccc21)C(C)C
InChIKey: VCKNDEAQNFVJQO-CZGNIMDHSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP-BIR2 domain (unknown origin) by fluorescence polarization assay
Measurement: Ki = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 532.65, ALogP 0.5, HBA 7, HBD 7, PSA 190.38, QED 0.06
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]1CCCc2ccccc21)C(C)C
InChIKey: AVJWVEBDWRDTMQ-FCBIJRMHSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP-BIR2 domain (unknown origin) by fluorescence polarization assay
Measurement: Ki = 10770 nM (pChEMBL 4.96999979019165)
Descriptors: MW 459.59, ALogP 0.68, HBA 5, HBD 5, PSA 142.42, QED 0.33
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Nc3ncnc4ccccc34)c2)n(-c2cccc([N+](=O)[O-])c2)n1
InChIKey: HQXLJEBXFZNYOC-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild-type cKIT (unknown origin)-mediated phosphorylation of biotinylated poly-Glu-Tyr preincubated for 30 to 60 mins prior to substrate addition by TR-FRET assay
Measurement: IC50 = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 522.57, ALogP 6.41, HBA 8, HBD 3, PSA 139.9, QED 0.17
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Nc3ncnc4ccccc34)c2)n(-c2cccc(N)c2)n1
InChIKey: VAPRWSMRTJIVDQ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild-type cKIT (unknown origin)-mediated phosphorylation of biotinylated poly-Glu-Tyr preincubated for 30 to 60 mins prior to substrate addition by TR-FRET assay
Measurement: IC50 = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 492.59, ALogP 6.08, HBA 7, HBD 4, PSA 122.78, QED 0.22
Compound (SMILES): O=C(Nc1ccc(Nc2ncnc3ccc([N+](=O)[O-])cc23)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: PIPDRBAGHPBTMW-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild-type cKIT (unknown origin)-mediated phosphorylation of biotinylated poly-Glu-Tyr preincubated for 30 to 60 mins prior to substrate addition by TR-FRET assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 502.84, ALogP 6.6, HBA 6, HBD 3, PSA 122.08, QED 0.21
Compound (SMILES): Nc1ccc2ncnc(Nc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2c1
InChIKey: PKKUTJIJUWHKTD-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT V559D/T670I double mutant (unknown origin)-mediated phosphorylation of biotinylated poly-Glu-Tyr preincubated for 30 to 60 mins prior to substrate addition by TR-FRET assay
Measurement: IC50 = 923 nM (pChEMBL 6.039999961853027)
Descriptors: MW 472.86, ALogP 6.27, HBA 5, HBD 4, PSA 104.96, QED 0.26
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIKey: IYWRCNFZPNEADN-CXODAYGWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 713.85, ALogP 3.2, HBA 10, HBD 3, PSA 182.33, QED 0.29
Compound (SMILES): C=CCOc1ccc(C(=O)Nc2cccc(C)n2)cc1
InChIKey: CJPICTYLKQQVHD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 = 31700 nM (pChEMBL 4.5)
Descriptors: MW 268.32, ALogP 3.21, HBA 3, HBD 1, PSA 51.22, QED 0.85
Compound (SMILES): CCCOc1ccc(C(=O)Nc2cccc(C)n2)cc1
InChIKey: DEGDZFHOYTWNIA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 270.33, ALogP 3.43, HBA 3, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): C=C(C)COc1ccc(C(=O)Nc2cccc(C)n2)cc1
InChIKey: JCYZGWGVYUKHEG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 282.34, ALogP 3.6, HBA 3, HBD 1, PSA 51.22, QED 0.85
Compound (SMILES): C#CCOc1ccc(C(=O)Nc2cccc(C)n2)cc1
InChIKey: DNNMKMUDRAHJOB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 266.3, ALogP 2.65, HBA 3, HBD 1, PSA 51.22, QED 0.87
Compound (SMILES): C=CCOc1ccc(C(=O)Nc2ccccn2)cc1
InChIKey: GLBPBESZJQVPDJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 = 61400 nM (pChEMBL 4.210000038146973)
Descriptors: MW 254.29, ALogP 2.9, HBA 3, HBD 1, PSA 51.22, QED 0.83
Compound (SMILES): COc1ccc2c(=O)c3cccc(CN4CCN(c5ccccc5OC)CC4)c3oc2c1.Cl
InChIKey: SVYBDDOLOQRJPO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 9363 nM (pChEMBL 5.03000020980835)
Descriptors: MW 430.5, ALogP 4.29, HBA 6, HBD 0, PSA 55.15, QED 0.44
Compound (SMILES): COc1ccc2c(=O)c3cc(CN4CCN(c5ccccc5OC)CC4)ccc3oc2c1.Cl
InChIKey: AXFJMHXYBNQVLB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 430.5, ALogP 4.29, HBA 6, HBD 0, PSA 55.15, QED 0.44
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc3oc4ccccc4c(=O)c3c2)CC1.Cl
InChIKey: CEDQMAWSLGGYBZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 5939 nM (pChEMBL 5.230000019073486)
Descriptors: MW 400.48, ALogP 4.28, HBA 5, HBD 0, PSA 45.92, QED 0.48
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#Cc4ccc(S(=O)(=O)O)cc4)nc31)[C@H](O)[C@@H]2O
InChIKey: VCBOOPKKNOXUFP-WANRRHMFSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Agonist activity at mouse adenosine A3 receptor expressed in HEK293 cell membranes assessed as inhibition of forskolin-stimulated cAMP production preincubated for 30 mins prior to forskolin-treatment measured after 15 mins by ELISA
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 609.06, ALogP 1.77, HBA 10, HBD 5, PSA 179.56, QED 0.16
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#Cc4cccc(S(=O)(=O)O)c4)nc31)[C@H](O)[C@@H]2O
InChIKey: ZJYALGSOGMHDQC-WANRRHMFSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from mouse adenosine A3 receptor expressed in HEK293 cell membranes after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 609.06, ALogP 1.77, HBA 10, HBD 5, PSA 179.56, QED 0.16
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(-c3cn[nH]c3-c3ccc(F)cc3F)nc2N1c1cnn(C)c1
InChIKey: WFYIXLNYITUPPQ-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of GST-tagged Plk2 (unknown origin) assessed as inhibition of DEKTDDED phosphorylation at Thr1342 after 60 mins by TR-FRET assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 450.45, ALogP 3.44, HBA 7, HBD 1, PSA 95.83, QED 0.51
Compound (SMILES): CCC1C(=O)N(C)c2cnc(-c3cn[nH]c3-c3ccccn3)nc2N1c1cnn(C)c1
InChIKey: LBJBUWVRDHIUEP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of GST-tagged Plk2 (unknown origin) assessed as inhibition of DEKTDDED phosphorylation at Thr1342 after 60 mins by TR-FRET assay
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 415.46, ALogP 2.56, HBA 8, HBD 1, PSA 108.72, QED 0.55
Compound (SMILES): CN1C(=O)C(CC(F)(F)F)N(CCC(F)(F)F)c2nc(-n3ccnc3-c3ccc(F)cc3)ncc21
InChIKey: YUWWKWVVBFASIG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of GST-tagged Plk2 (unknown origin) assessed as inhibition of DEKTDDED phosphorylation at Thr1342 after 60 mins by TR-FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 502.39, ALogP 4.52, HBA 6, HBD 0, PSA 67.15, QED 0.48