lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl
InChIKey: UYJNQQDJUOUFQJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NEK2
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 468.95, ALogP 3.82, HBA 8, HBD 3, PSA 100.64, QED 0.48
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl
InChIKey: UYJNQQDJUOUFQJ-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NE63
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: HIPK4
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 468.95, ALogP 3.82, HBA 8, HBD 3, PSA 100.64, QED 0.48
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl
InChIKey: UYJNQQDJUOUFQJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK8
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 468.95, ALogP 3.82, HBA 8, HBD 3, PSA 100.64, QED 0.48
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl
InChIKey: UYJNQQDJUOUFQJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC2
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 468.95, ALogP 3.82, HBA 8, HBD 3, PSA 100.64, QED 0.48
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl
InChIKey: UYJNQQDJUOUFQJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3B
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 468.95, ALogP 3.82, HBA 8, HBD 3, PSA 100.64, QED 0.48
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl
InChIKey: UYJNQQDJUOUFQJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK1
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 468.95, ALogP 3.82, HBA 8, HBD 3, PSA 100.64, QED 0.48
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl
InChIKey: UYJNQQDJUOUFQJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK7
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 468.95, ALogP 3.82, HBA 8, HBD 3, PSA 100.64, QED 0.48
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl
InChIKey: UYJNQQDJUOUFQJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human AURKA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 468.95, ALogP 3.82, HBA 8, HBD 3, PSA 100.64, QED 0.48
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl
InChIKey: UYJNQQDJUOUFQJ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of pre-activated recombinant full length FAK (unknown origin) using ULight labeled poly(Glu/Tyr) as substrate after 1.6 hrs by TR-FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 468.95, ALogP 3.82, HBA 8, HBD 3, PSA 100.64, QED 0.48
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl
InChIKey: UYJNQQDJUOUFQJ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin)
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 468.95, ALogP 3.82, HBA 8, HBD 3, PSA 100.64, QED 0.48
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl
InChIKey: UYJNQQDJUOUFQJ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 468.95, ALogP 3.82, HBA 8, HBD 3, PSA 100.64, QED 0.48
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl
InChIKey: UYJNQQDJUOUFQJ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) by FRET-based Z'-Lyte assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 468.95, ALogP 3.82, HBA 8, HBD 3, PSA 100.64, QED 0.48
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl
InChIKey: UYJNQQDJUOUFQJ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant N-terminal GST-tagged human FAK (327 to 1052 residues) expressed in baculovirus expression system using TK as substrate incubated for 50 mins in presence of ATP and measured after 1 hr by HTRF assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 468.95, ALogP 3.82, HBA 8, HBD 3, PSA 100.64, QED 0.48
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl
InChIKey: UYJNQQDJUOUFQJ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant human FAK (393 to 698 residues) using poly (4:1 Glu, Tyr) peptide as substrate incubated for 60 mins in presence of ATP by ADP-Glo reagent based luminescent assay
Measurement: IC50 = 4.502 nM (pChEMBL 8.350000381469727)
Descriptors: MW 468.95, ALogP 3.82, HBA 8, HBD 3, PSA 100.64, QED 0.48
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl
InChIKey: UYJNQQDJUOUFQJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of GST-tagged recombinant PDGFRbeta (unknown origin) expressed in baculovirus expression system incubated for 15-45 mins in presence of [gamma32P]-ATP by radiometric assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 468.95, ALogP 3.82, HBA 8, HBD 3, PSA 100.64, QED 0.48
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl
InChIKey: UYJNQQDJUOUFQJ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of GST-tagged recombinant HER2 (unknown origin) expressed in baculovirus expression system incubated for 15-45 mins in presence of [gamma32P]-ATP by radiometric assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 468.95, ALogP 3.82, HBA 8, HBD 3, PSA 100.64, QED 0.48
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl
InChIKey: UYJNQQDJUOUFQJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant HER1 (unknown origin) expressed in baculovirus expression system incubated for 15-45 mins in presence of [gamma32P]-ATP by radiometric assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 468.95, ALogP 3.82, HBA 8, HBD 3, PSA 100.64, QED 0.48
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl
InChIKey: UYJNQQDJUOUFQJ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of GST-tagged recombinant INSR (unknown origin) expressed in baculovirus expression system incubated for 15-45 mins in presence of [gamma32P]-ATP by radiometric assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 468.95, ALogP 3.82, HBA 8, HBD 3, PSA 100.64, QED 0.48
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl
InChIKey: UYJNQQDJUOUFQJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of GST-tagged recombinant FGFR1 (unknown origin) expressed in baculovirus expression system incubated for 15-45 mins in presence of [gamma32P]-ATP by radiometric assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 468.95, ALogP 3.82, HBA 8, HBD 3, PSA 100.64, QED 0.48
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl
InChIKey: UYJNQQDJUOUFQJ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged recombinant IGFR1 (unknown origin) expressed in baculovirus expression system incubated for 15-45 mins in presence of [gamma32P]-ATP by radiometric assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 468.95, ALogP 3.82, HBA 8, HBD 3, PSA 100.64, QED 0.48
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl
InChIKey: UYJNQQDJUOUFQJ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant human N-terminal His-tagged FAK (393 to 698 residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) as substrate measured after 1 hr by ADP-glo luminescence assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 468.95, ALogP 3.82, HBA 8, HBD 3, PSA 100.64, QED 0.48
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl
InChIKey: UYJNQQDJUOUFQJ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human recombinant full length FAK incubated for 40 mins in presence of Mg/ATP mix by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 468.95, ALogP 3.82, HBA 8, HBD 3, PSA 100.64, QED 0.48
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl
InChIKey: UYJNQQDJUOUFQJ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin)
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 468.95, ALogP 3.82, HBA 8, HBD 3, PSA 100.64, QED 0.48
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl
InChIKey: UYJNQQDJUOUFQJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: ULK1 inhibition assay: Gamma-32P assays to measure ULK1 kinase activity were performed as previously described. Briefly, Flag ULK1 was transfected into HEK293T cells and 20 hours later treated as indicated. The immmunoprecipitate was washed in IP buffer 3 times, and washed in kinase buffer (25 mM MOPS, pH 7.5, 1 mM EGTA, 0.1 mM Na3VO4, 15 mM MgCl2,). Hot and cold ATP were added at a 100 μM final concentration. As substrates, GST or the recombinant protein GST-Atg101 purified from E. coli were used at 1 μg for each reaction. Reactions were boiled, run out on SDS page gel. The gel was dried, and imaged using PhosphoImager software. For cold assays to asses ULK1, Flag ULK1 which was transiently overexpressed and immunoprecipited from HEK293T cells. Reactions were then run out on SDS page gel, transferred to PVDF membrane and blotted for total levelsFluorescence MicroscopyVps34flox/flox MEFs were reconstituted with Flag-VPS34 and either p40FX or GFP-DFCP1. 48 hours post infection with adenovirus expressing Cre recombinase (MOI of 100), cells were plated on glass coverslips at a density of 3×105 cells per well in 6-well tissue culture plates. 18 h later, cells were fixed in 4% PFA in PBS for 10 minutes and permeabilized in 0.2% Triton in PBS for 10 minutes. The following primary antibodies were used: mouse anti-Myc epitope and LC3B XP antibody (2276 and 3868 respectively, Cell Signaling Technologies). Secondary antibodies were anti-rabbit Alexa488 and anti-mouse Alexa594 (Molecular Probes, 1:1000. Cells were then fixed and counter stained with DAPI. Coverslips were mounted in FluoromountG (SouthernBiothech). Images were acquired on a Zeiss Axioplan2 epifluorescence microscope coupled to the Openlab software. Confocal images of mitotracker were taken on Zeiss LSM 710 laser scanning confocal microscope. 10 random fields per condition were acquired using the 100× objective and representative images shown. Glass coverslips were mounted directly on plate with FluoromountG and images taken on Zeiss Axioplan2 epifluorescence microscope.
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 468.95, ALogP 3.82, HBA 8, HBD 3, PSA 100.64, QED 0.48
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl
InChIKey: UYJNQQDJUOUFQJ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1R (unknown origin)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 468.95, ALogP 3.82, HBA 8, HBD 3, PSA 100.64, QED 0.48
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl
InChIKey: UYJNQQDJUOUFQJ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) preincubated for 10 mins followed by ATP and substrate addition and measured after 50 mins by HTRF analysis
Measurement: IC50 = 4.824 nM (pChEMBL 8.319999694824219)
Descriptors: MW 468.95, ALogP 3.82, HBA 8, HBD 3, PSA 100.64, QED 0.48
Compound (SMILES): CC(CCOC(=O)C1CC1)N(C)C.O=C(O)C(=O)O
InChIKey: UENXJDODFCXESP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 185.27, ALogP 1.28, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): CC(CCOC(=O)C1CCC1)N(C)C.O=C(O)C(=O)O
InChIKey: JBJWQTGIRWWVAW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 199.29, ALogP 1.67, HBA 3, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): CC(CCOC(=O)c1ccccc1)N(C)C.Cl
InChIKey: XKYPBBXBNHNEGY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 221.3, ALogP 2.18, HBA 3, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): O=S(=O)(N[C@H](CO)C(C(F)(F)F)C(F)(F)F)c1ccc(Cl)s1
InChIKey: PSXOKXJMVRSARX-SCSAIBSYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in HEK293 cells after overnight incubation by Western blotting analysis
Measurement: ED50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 391.74, ALogP 2.78, HBA 4, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): CC(CCOC(=O)C1CC1)N(C)C.O=C(O)C(=O)O
InChIKey: UENXJDODFCXESP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 185.27, ALogP 1.28, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): CC(CCOC(=O)C1CCC1)N(C)C.O=C(O)C(=O)O
InChIKey: JBJWQTGIRWWVAW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 199.29, ALogP 1.67, HBA 3, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): O=S(=O)(N[C@H](CO)C(C(F)(F)F)C(F)(F)F)c1ccc(Cl)s1
InChIKey: PSXOKXJMVRSARX-SCSAIBSYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human IMR32 cell membrane using Notch as substrate after 2 hrs by ELISA
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 391.74, ALogP 2.78, HBA 4, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): CC(CCOC(=O)C1CCC1)N(C)C.O=C(O)C(=O)O
InChIKey: JBJWQTGIRWWVAW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Agonist activity at rat alpha-3-beta-4 nAChR expressed in HEK293 cells by FMP assay
Measurement: EC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 199.29, ALogP 1.67, HBA 3, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): O=S(=O)(N[C@H](CO)C(C(F)(F)F)C(F)(F)F)c1ccc(Cl)s1
InChIKey: PSXOKXJMVRSARX-SCSAIBSYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 391.74, ALogP 2.78, HBA 4, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): CC(CCOC(=O)C1CC1)N(C)C.O=C(O)C(=O)O
InChIKey: UENXJDODFCXESP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Agonist activity at rat alpha-3-beta-4 nAChR expressed in HEK293 cells by FMP assay
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 185.27, ALogP 1.28, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): CC(CCOC(=O)C1CCC1)N(C)C.O=C(O)C(=O)O
InChIKey: JBJWQTGIRWWVAW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Agonist activity at rat alpha-3-beta-4 nAChR expressed in HEK293 cells by FMP assay
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 199.29, ALogP 1.67, HBA 3, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): O=S(=O)(N[C@H](CO)C(C(F)(F)F)C(F)(F)F)c1ccc(Cl)s1
InChIKey: PSXOKXJMVRSARX-SCSAIBSYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 391.74, ALogP 2.78, HBA 4, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): O=S(=O)(N[C@H](CO)C(C(F)(F)F)C(F)(F)F)c1ccc(Cl)s1
InChIKey: PSXOKXJMVRSARX-SCSAIBSYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) assessed as inhibition of Amyloid beta 40 production by cell-free assay
Measurement: EC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 391.74, ALogP 2.78, HBA 4, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): O=S(=O)(N[C@H](CO)C(C(F)(F)F)C(F)(F)F)c1ccc(Cl)s1
InChIKey: PSXOKXJMVRSARX-SCSAIBSYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) assessed as inhibition of Amyloid beta 42 production by cell-free assay
Measurement: EC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 391.74, ALogP 2.78, HBA 4, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(O)c(CN4CCN(C)CC4)c3)c2c1
InChIKey: SUSDGTMJKOGWSZ-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of human His6-tagged ERCC1-XPF endonuclease activity expressed in Escherichia coli BL21 (DE3) using [6-FAM-5'-CAGCGCTCGG(20T)CCGAGCGCTG-3'-dabcyl] as substrate measured after 30 mins in presence of 5% DMSO by fluorescence assay
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 462.98, ALogP 5.25, HBA 6, HBD 2, PSA 60.86, QED 0.31
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(O)c(CN4CCN(C)CC4)c3)c2c1
InChIKey: SUSDGTMJKOGWSZ-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Binding affinity to His-tagged human ERCC1-XPF expressed in Escherichia coli BL21 (DE3) cells by steady-state fluorescence assay
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 462.98, ALogP 5.25, HBA 6, HBD 2, PSA 60.86, QED 0.31
Compound (SMILES): O=S(=O)(N[C@H](CO)C(C(F)(F)F)C(F)(F)F)c1ccc(Cl)s1
InChIKey: PSXOKXJMVRSARX-SCSAIBSYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in HEK293 cells after overnight incubation by Western blotting analysis
Measurement: ED50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 391.74, ALogP 2.78, HBA 4, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): O=S(=O)(N[C@H](CO)C(C(F)(F)F)C(F)(F)F)c1ccc(Cl)s1
InChIKey: PSXOKXJMVRSARX-SCSAIBSYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human IMR32 cell membrane using Notch as substrate after 2 hrs by ELISA
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 391.74, ALogP 2.78, HBA 4, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): O=S(=O)(N[C@H](CO)C(C(F)(F)F)C(F)(F)F)c1ccc(Cl)s1
InChIKey: PSXOKXJMVRSARX-SCSAIBSYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 391.74, ALogP 2.78, HBA 4, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): O=S(=O)(N[C@H](CO)C(C(F)(F)F)C(F)(F)F)c1ccc(Cl)s1
InChIKey: PSXOKXJMVRSARX-SCSAIBSYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 391.74, ALogP 2.78, HBA 4, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): O=S(=O)(N[C@H](CO)C(C(F)(F)F)C(F)(F)F)c1ccc(Cl)s1
InChIKey: PSXOKXJMVRSARX-SCSAIBSYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase (unknown origin) assessed as inhibition of Amyloid beta 40 production by cell-free assay
Measurement: EC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 391.74, ALogP 2.78, HBA 4, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): O=S(=O)(N[C@H](CO)C(C(F)(F)F)C(F)(F)F)c1ccc(Cl)s1
InChIKey: PSXOKXJMVRSARX-SCSAIBSYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase (unknown origin) assessed as inhibition of Amyloid beta 42 production by cell-free assay
Measurement: EC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 391.74, ALogP 2.78, HBA 4, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): O=S(=O)(N[C@H](CO)C(C(F)(F)F)C(F)(F)F)c1ccc(Cl)s1
InChIKey: PSXOKXJMVRSARX-SCSAIBSYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in HEK293 cells after overnight incubation by Western blotting analysis
Measurement: ED50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 391.74, ALogP 2.78, HBA 4, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): O=S(=O)(N[C@H](CO)C(C(F)(F)F)C(F)(F)F)c1ccc(Cl)s1
InChIKey: PSXOKXJMVRSARX-SCSAIBSYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in human IMR32 cell membrane using Notch as substrate after 2 hrs by ELISA
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 391.74, ALogP 2.78, HBA 4, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): O=S(=O)(N[C@H](CO)C(C(F)(F)F)C(F)(F)F)c1ccc(Cl)s1
InChIKey: PSXOKXJMVRSARX-SCSAIBSYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 391.74, ALogP 2.78, HBA 4, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): O=S(=O)(N[C@H](CO)C(C(F)(F)F)C(F)(F)F)c1ccc(Cl)s1
InChIKey: PSXOKXJMVRSARX-SCSAIBSYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 391.74, ALogP 2.78, HBA 4, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): O=S(=O)(N[C@H](CO)C(C(F)(F)F)C(F)(F)F)c1ccc(Cl)s1
InChIKey: PSXOKXJMVRSARX-SCSAIBSYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase (unknown origin) assessed as inhibition of Amyloid beta 40 production by cell-free assay
Measurement: EC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 391.74, ALogP 2.78, HBA 4, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): O=S(=O)(N[C@H](CO)C(C(F)(F)F)C(F)(F)F)c1ccc(Cl)s1
InChIKey: PSXOKXJMVRSARX-SCSAIBSYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase (unknown origin) assessed as inhibition of Amyloid beta 42 production by cell-free assay
Measurement: EC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 391.74, ALogP 2.78, HBA 4, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): O=S(=O)(N[C@H](CO)C(C(F)(F)F)C(F)(F)F)c1ccc(Cl)s1
InChIKey: PSXOKXJMVRSARX-SCSAIBSYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in HEK293 cells after overnight incubation by Western blotting analysis
Measurement: ED50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 391.74, ALogP 2.78, HBA 4, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): O=S(=O)(N[C@H](CO)C(C(F)(F)F)C(F)(F)F)c1ccc(Cl)s1
InChIKey: PSXOKXJMVRSARX-SCSAIBSYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in human IMR32 cell membrane using Notch as substrate after 2 hrs by ELISA
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 391.74, ALogP 2.78, HBA 4, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): O=S(=O)(N[C@H](CO)C(C(F)(F)F)C(F)(F)F)c1ccc(Cl)s1
InChIKey: PSXOKXJMVRSARX-SCSAIBSYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 391.74, ALogP 2.78, HBA 4, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): O=S(=O)(N[C@H](CO)C(C(F)(F)F)C(F)(F)F)c1ccc(Cl)s1
InChIKey: PSXOKXJMVRSARX-SCSAIBSYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 391.74, ALogP 2.78, HBA 4, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): O=S(=O)(N[C@H](CO)C(C(F)(F)F)C(F)(F)F)c1ccc(Cl)s1
InChIKey: PSXOKXJMVRSARX-SCSAIBSYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase (unknown origin) assessed as inhibition of Amyloid beta 40 production by cell-free assay
Measurement: EC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 391.74, ALogP 2.78, HBA 4, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): O=S(=O)(N[C@H](CO)C(C(F)(F)F)C(F)(F)F)c1ccc(Cl)s1
InChIKey: PSXOKXJMVRSARX-SCSAIBSYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase (unknown origin) assessed as inhibition of Amyloid beta 42 production by cell-free assay
Measurement: EC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 391.74, ALogP 2.78, HBA 4, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): O=S(=O)(N[C@H](CO)C(C(F)(F)F)C(F)(F)F)c1ccc(Cl)s1
InChIKey: PSXOKXJMVRSARX-SCSAIBSYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in HEK293 cells after overnight incubation by Western blotting analysis
Measurement: ED50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 391.74, ALogP 2.78, HBA 4, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): O=S(=O)(N[C@H](CO)C(C(F)(F)F)C(F)(F)F)c1ccc(Cl)s1
InChIKey: PSXOKXJMVRSARX-SCSAIBSYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human IMR32 cell membrane using Notch as substrate after 2 hrs by ELISA
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 391.74, ALogP 2.78, HBA 4, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): O=S(=O)(N[C@H](CO)C(C(F)(F)F)C(F)(F)F)c1ccc(Cl)s1
InChIKey: PSXOKXJMVRSARX-SCSAIBSYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 391.74, ALogP 2.78, HBA 4, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): O=S(=O)(N[C@H](CO)C(C(F)(F)F)C(F)(F)F)c1ccc(Cl)s1
InChIKey: PSXOKXJMVRSARX-SCSAIBSYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 391.74, ALogP 2.78, HBA 4, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): O=S(=O)(N[C@H](CO)C(C(F)(F)F)C(F)(F)F)c1ccc(Cl)s1
InChIKey: PSXOKXJMVRSARX-SCSAIBSYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase (unknown origin) assessed as inhibition of Amyloid beta 40 production by cell-free assay
Measurement: EC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 391.74, ALogP 2.78, HBA 4, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): O=S(=O)(N[C@H](CO)C(C(F)(F)F)C(F)(F)F)c1ccc(Cl)s1
InChIKey: PSXOKXJMVRSARX-SCSAIBSYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase (unknown origin) assessed as inhibition of Amyloid beta 42 production by cell-free assay
Measurement: EC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 391.74, ALogP 2.78, HBA 4, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): CCCCNC(=O)[C@@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C.Cl
InChIKey: DJSOHWCDIVRKMG-RJPXAACDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin at pH 7.2 after 1 hr by radioimmunoassay method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 480.69, ALogP 3.95, HBA 6, HBD 3, PSA 103.04, QED 0.28
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3c(C)sc4ncnc(N)c34)cc2)c1.Cl
InChIKey: PPAOSJDRUASTHP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 389.48, ALogP 5.2, HBA 5, HBD 3, PSA 92.93, QED 0.45
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOCC)c1)C(C)C.Cl
InChIKey: IKTGLHYXRASBSS-XYUKMIKUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin at pH 7.2 after 1 hr by radioimmunoassay method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 494.72, ALogP 4.34, HBA 6, HBD 3, PSA 103.04, QED 0.25
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCO)c1)C(C)C.Cl
InChIKey: KOWUZRLVBSTVII-HBEUCGSTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin at pH 7.2 after 1 hr by radioimmunoassay method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 466.66, ALogP 3.29, HBA 6, HBD 4, PSA 114.04, QED 0.26
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCOCCOC)c1)C(C)C.Cl
InChIKey: HHDNGKQNGNOEBF-XYUKMIKUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin at pH 7.2 after 1 hr by radioimmunoassay method
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 510.72, ALogP 3.57, HBA 7, HBD 3, PSA 112.27, QED 0.23
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NC[C@@H](C)C(N)=O)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: VWJXFBSKJOCKEN-AXJOLAQLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 537.74, ALogP 2.9, HBA 7, HBD 4, PSA 146.13, QED 0.2
Compound (SMILES): COc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1.Cl
InChIKey: ADNFEQUPFSSMHG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of p110alpha by SPA assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 362.39, ALogP 3.28, HBA 7, HBD 0, PSA 73.51, QED 0.55
Compound (SMILES): CNC(=O)[C@@H](C)CNC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C(C)C.Cl
InChIKey: CMGGQCFXWKXGFM-OJFAKLSHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 551.77, ALogP 3.16, HBA 7, HBD 4, PSA 132.14, QED 0.19
Compound (SMILES): CNC(=O)[C@H](C)CNC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C(C)C.Cl
InChIKey: CMGGQCFXWKXGFM-PWHPRNDVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 551.77, ALogP 3.16, HBA 7, HBD 4, PSA 132.14, QED 0.19
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCO)C(C)C)ccc1OC.Cl
InChIKey: VKAJDPXDBNQNRO-HBEUCGSTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin at pH 7.2 after 1 hr by radioimmunoassay method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 482.66, ALogP 2.53, HBA 7, HBD 4, PSA 123.27, QED 0.24
Compound (SMILES): COCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C.Cl
InChIKey: DEBJFEQFCUMPRW-QFUPZHBKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin at pH 7.2 after 1 hr by radioimmunoassay method
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 496.69, ALogP 3.18, HBA 7, HBD 3, PSA 112.27, QED 0.25
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: BSJUIBZAXCXFMZ-NATPOTRJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 551.77, ALogP 3.29, HBA 7, HBD 4, PSA 146.13, QED 0.19
Compound (SMILES): Cl.O=C(O)COc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
InChIKey: HQONYIGYYBYLIY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of p110alpha by SPA assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 406.4, ALogP 2.74, HBA 8, HBD 1, PSA 110.81, QED 0.53
Compound (SMILES): CCCCN1C(=O)C(CC(C)(C)O)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl
InChIKey: OIYWCNRUVCHRTL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 expressed in CHO cells assessed as inhibition of MIP-1-alpha-stimulated calcium mobilization
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 493.65, ALogP 4.1, HBA 5, HBD 2, PSA 82.11, QED 0.55
Compound (SMILES): CN(C)CCC(=O)c1ccc(S(C)(=O)=O)cc1.Cl
InChIKey: FQMULQPLJOBKKU-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of TR by DTNB-coupled assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 255.34, ALogP 1.22, HBA 4, HBD 0, PSA 54.45, QED 0.74
Compound (SMILES): Cl.O=C(O)C1C2C=CC(C2)[C@@H]1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: LPRRONGTHYKBCC-KBRHVNPJSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Binding affinity to human VLA4 alpha4beta1 in Jurkat cells
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 459.35, ALogP 2.54, HBA 4, HBD 2, PSA 103.78, QED 0.66
Compound (SMILES): Cl.O=C(NC1CCN(C(=O)CCc2cccnc2)CC1)C(c1ccccc1)C1CCCCC1
InChIKey: RMYOUZHKDVJBBU-UHFFFAOYSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]C3a from human C3a receptor expressed in HMC1 cells co-expressing aequorin
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 433.6, ALogP 4.49, HBA 3, HBD 1, PSA 62.3, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(C)(NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O.Cl
InChIKey: NIHVSIFMYYVBGK-YXKZSMNBSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Agonist activity at NOP receptor in Swiss mouse vas deferens assessed as effect on electrically stimulated contractions
Measurement: EC50 = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 1850.17
Compound (SMILES): Cl.Cl.O=C(NC1CCN(C(=O)CCc2cccnc2)CC1)C(c1ccccc1)C1CCCCC1
InChIKey: VLUZEDJJPLSQHS-UHFFFAOYSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]C3a from human C3a receptor expressed in HMC1 cells co-expressing aequorin
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 433.6, ALogP 4.49, HBA 3, HBD 1, PSA 62.3, QED 0.7
Compound (SMILES): COc1ccc(N2Cc3c(c4ccccc4n3C)C2=O)cc1OCCN1CCCCC1.Cl
InChIKey: KSFGFOKVWCNJRU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor expressed in HEK293 cells
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 419.53, ALogP 4.21, HBA 5, HBD 0, PSA 46.94, QED 0.6
Compound (SMILES): Cl.O=C(OC[C@H]1CCC[C@@H](c2cccc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: JYEIBXIGQJJEME-HBYDGSNJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 578.15, ALogP 5.85, HBA 5, HBD 0, PSA 70.16, QED 0.43
Compound (SMILES): Br.O=C(OC[C@H]1CCC[C@@H](c2cccc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: WUDKSDNAUPZAGG-HBYDGSNJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 578.15, ALogP 5.85, HBA 5, HBD 0, PSA 70.16, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CC[C@@H](N(C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1.Cl
InChIKey: BDOTVQIWRKJMIG-GJFSDDNBSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human Abl kinase expressed in Sf9 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 576.63, ALogP 5.39, HBA 8, HBD 2, PSA 99.17, QED 0.29
Compound (SMILES): Cl.O=C(O)C1C2CCC(C2)[C@@H]1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: VKMOTSONHZEGQQ-KBRHVNPJSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Binding affinity to human VLA4 alpha4beta1 in Jurkat cells
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 461.37, ALogP 2.76, HBA 4, HBD 2, PSA 103.78, QED 0.7
Compound (SMILES): CCCCN1C(=O)[C@@H](CC(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl
InChIKey: UXAMBBJHHKLTIB-UFTMZEDQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 expressed in CHO cells assessed as inhibition of MIP-1-alpha-stimulated calcium mobilization
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 477.65, ALogP 4.99, HBA 4, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): CCCCN1C(=O)[C@@H]([C@H](O)C(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl
InChIKey: MNIKGZYFLQZIHV-JUJAXGASSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 expressed in CHO cells assessed as inhibition of MIP-1-alpha-stimulated calcium mobilization
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 493.65, ALogP 3.96, HBA 5, HBD 2, PSA 82.11, QED 0.55
Compound (SMILES): CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.Cl
InChIKey: RIULCFSTKRDHBX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 407.51, ALogP 4.95, HBA 4, HBD 0, PSA 9.72, QED 0.71
Compound (SMILES): CCCCN1C(=O)[C@@H]([C@@H](O)C(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl
InChIKey: MNIKGZYFLQZIHV-QGLFPKSOSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 expressed in CHO cells assessed as inhibition of MIP-1-alpha-stimulated calcium mobilization
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 493.65, ALogP 3.96, HBA 5, HBD 2, PSA 82.11, QED 0.55
Compound (SMILES): CCCCN1C(=O)[C@H]([C@H](O)C(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl
InChIKey: MNIKGZYFLQZIHV-ZDGKEXRSSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 expressed in CHO cells assessed as inhibition of MIP-1-alpha-stimulated calcium mobilization
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 493.65, ALogP 3.96, HBA 5, HBD 2, PSA 82.11, QED 0.55
Compound (SMILES): CN(C)CCC(=O)c1ccc(Cl)c(Cl)c1.Cl
InChIKey: PRRKQCKNKRZOPV-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of TR by DTNB-coupled assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 246.14, ALogP 3.13, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl
InChIKey: AOOTYIRLUTVCBQ-PQQSRXGVSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 expressed in CHO cells assessed as inhibition of MIP-1-alpha-stimulated calcium mobilization
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 533.71, ALogP 4.88, HBA 5, HBD 2, PSA 82.11, QED 0.48
Compound (SMILES): Cl.O=C(O)C1C2CCC(C2)[C@H]1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: VKMOTSONHZEGQQ-DRJBJFGYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Binding affinity to human VLA4 alpha4beta1 in Jurkat cells
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 461.37, ALogP 2.76, HBA 4, HBD 2, PSA 103.78, QED 0.7
Compound (SMILES): Cc1ccc(NC(O)c2ccc(CN3CC(N(C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1.Cl
InChIKey: JRLLRORZWRCSHI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human Abl kinase expressed in Sf9 cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 564.62, ALogP 4.85, HBA 9, HBD 3, PSA 102.33, QED 0.25
Compound (SMILES): COc1ccc2c(c1)c(CCN)c(C)n2C(=O)c1ccc(Cl)cc1.Cl
InChIKey: RBALBKMSXIIHAM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as effect on A23187-induced thromboxane B2 production
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.83, ALogP 3.8, HBA 4, HBD 1, PSA 57.25, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)N2CCN(c3ccc(OCCCN4CCCCC4)cc3)C(=O)C2)cc1.Cl
InChIKey: QBEYTQZMQMRCRI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as reduction of histamine-induced [35S]GTPgammaS binding
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 435.57, ALogP 3.74, HBA 4, HBD 0, PSA 53.09, QED 0.62
Compound (SMILES): CC(C)(C)C(=O)N1CCN(c2ccc(OCCCN3CCCCC3)cc2)C(=O)C1.Cl
InChIKey: UDGQQGZVMXRRQI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as reduction of histamine-induced [35S]GTPgammaS binding
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 401.55, ALogP 3.16, HBA 4, HBD 0, PSA 53.09, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)N2CCN(c3ccc(OC4CCN(C5CCC5)CC4)cc3)C(=O)C2)cc1.Cl
InChIKey: GFGGZTNVJUNZEE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as reduction of histamine-induced [35S]GTPgammaS binding
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 447.58, ALogP 3.88, HBA 4, HBD 0, PSA 53.09, QED 0.7
Compound (SMILES): Cl.O=C(c1ccc(F)cc1)N1CCN(c2ccc(OC3CCN(C4CCC4)CC3)cc2)C(=O)C1
InChIKey: YUWFKFBORNVPBT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as reduction of histamine-induced [35S]GTPgammaS binding
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 451.54, ALogP 3.71, HBA 4, HBD 0, PSA 53.09, QED 0.7
Compound (SMILES): CN1CCCN(S(=O)(=O)c2c(Cl)ccc(Nc3c(Nc4ccccc4Br)c(=O)c3=O)c2O)CC1.Cl
InChIKey: HDQLFRCSJHRYHA-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human recombinant CXCR2 expressed in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 569.86, ALogP 3.22, HBA 8, HBD 3, PSA 119.05, QED 0.31
Compound (SMILES): CN1CCCN(S(=O)(=O)c2c(Cl)ccc(Nc3c(Nc4ccccc4Cl)c(=O)c3=O)c2O)CC1.Cl
InChIKey: XOSNTENSTUUXSC-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human recombinant CXCR2 expressed in CHO cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 525.41, ALogP 3.11, HBA 8, HBD 3, PSA 119.05, QED 0.33
Compound (SMILES): Cl.O=C(NCCN1CCCCC1)c1ccc2c(c1)C(=O)N(Cc1ccc(Cl)cc1)C2=O
InChIKey: YILUXJQFZSJJIY-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type calcium channel Cav3.1 expressed in HEK293 cells co-expressing alpha1G subunit and Kir2.1 potassium channel by patch-clamp assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 425.92, ALogP 3.35, HBA 4, HBD 1, PSA 69.72, QED 0.72
Compound (SMILES): COc1cccc(CN2C(=O)c3ccc(C(=O)NCCN4CCCCC4)cc3C2=O)c1.Cl
InChIKey: NJJKQWLMPZENEW-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type calcium channel Cav3.1 expressed in HEK293 cells co-expressing alpha1G subunit and Kir2.1 potassium channel by patch-clamp assay
Measurement: IC50 = 14120 nM (pChEMBL 4.849999904632568)
Descriptors: MW 421.5, ALogP 2.71, HBA 5, HBD 1, PSA 78.95, QED 0.7