lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(N2CCOC3(CN(C[C@H]4CN(c5ccc(C#N)c6ncccc56)C[C@@H](C)O4)C3)C2)cc(C)n1
InChIKey: XZUHSBGRCNJJIK-RDGATRHJSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at R848 stimulated TRL8 in HEK-Blue hTLR8 cells assessed as inhibition of NF kappa B/Ap-1 activation measured after 20 hrs by SEAP reporter assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 498.63, ALogP 3.3, HBA 8, HBD 0, PSA 77.75, QED 0.54
Compound (SMILES): Cc1ccc(CNc2cc(C(F)(F)F)cc3[nH]ncc23)c([N+](=O)O)c1
InChIKey: OJGNTEVGALHBAH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal hexa-histidine tagged human IDO1 (12 to 403 residues) expressed in Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 to 60 mins by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.31, ALogP 4.3, HBA 3, HBD 3, PSA 81.02, QED 0.61
Compound (SMILES): Cc1ccc(CNCC2(N3CCCC3)COC2)cc1C
InChIKey: RIPKDBBPDHXKJN-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of recombinant FTO (unknown origin) using m6A Broccoli as substrate incubated for 2 hrs
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 274.41, ALogP 2.26, HBA 3, HBD 1, PSA 24.5, QED 0.89
Compound (SMILES): CC(=O)N1CCc2nc(OCc3c(C)nnn3-c3ccc(F)cc3)ccc2C1
InChIKey: SKQKKNRYYXFJQN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells stably at -80 mV holding potential by automated patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 381.41, ALogP 2.59, HBA 6, HBD 0, PSA 73.14, QED 0.69
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(C)C2=O
InChIKey: QZJAEUOFNKKIJN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells stably at -80 mV holding potential by automated patch clamp method
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 367.38, ALogP 3.39, HBA 5, HBD 0, PSA 68.46, QED 0.71
Compound (SMILES): C[C@@H]1CCOc2c(c3cc(Nc4ccnc(Cl)c4C#N)ccc3n(C)c2=O)N1
InChIKey: BQTQTNBOKMCWAJ-LLVKDONJSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of human N-terminal thioredoxin 6-His tagged BCL6 BTB domain (5 to 129 residues) expressed in Escherichia coli BL21-AI using BCOR-AF633 peptide as substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 395.85, ALogP 3.79, HBA 7, HBD 2, PSA 91.97, QED 0.64
Compound (SMILES): Cc1ncccc1[C@@H](C)Nc1nnc(C)c2cnc(N3CCOCC3)cc12
InChIKey: DBVSYAGHUCOXLY-CQSZACIVSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibiting SOS1-Mediated GTP Nucleotide Exchange by Blocking Mant-GDP Exchange: Table 24: This Example illustrates that exemplary compounds of the present invention prevent KRas-mediated GTP nucleotide exchange mediated by SOS1 to inhibit KRas activity thereby inhibiting the generation of the downstream effector pERK. MKN1 cells (15,000/w) or H358 (30,000/w) were seeded in a black clear flat bottom 96-well cell culture plate (Corning, #3904) and incubated at 37° C. overnight. Assay day 1, cells were dosed with compounds of Formula (I) with a 10 μm starting concentration and serially diluted 3× for a total of 9 concentrations. The cells were incubated for approximately 0.5-1 hour with the compounds solubilized in DMSO at 37° C. Cells were immediately fixed by adding 50 μL of 4% formaldehyde to all wells in a fume hood and the plates were incubated for 20 minutes at room temperature. The formaldehyde was discarded from the plates and 150 μL of ice-cold methanol was added to permeabilize the cells for 10 minutes at −20° C. The methanol was discarded from each of the plates and any liquid remaining in the plate by tapping the plate against paper towels. Cells were then blocked with 150 μL of Odyssey blocking buffer (LI-COR Biosciences #927-50010) using 0.05% Tween for 1 hour at room temperature on a shaker. The blocking buffer was discarded and 50 μL of primary antibodies pERK (cell signaling Technology #9101L; Rabbit, 1:500) and GapDH (Millipore #MAB34; Mouse, 1:5000) diluted in Odyssey blocking buffer was added. The plates were incubated overnight at 4° C. on a shaker. On Assay Day 2, the primary antibody solution was removed. Each plate was washed 3× times with 150 μL of 1×PBST (PBS+0.1% Tween 20) and incubated with 50 μL of secondary antibodies: Anti-Rabbit (LI-COR Biosciences #926-32211) and Anti-Mouse (LI-COR Biosciences #68070) at 1:800 dilution in Odyssey blocking buffer with Tween at room temperature on a shaker for 2 hours (protected from light). The secondary antibody solution as removed and each plate was washed with PBST 3× times. Any liquid remaining was discarded and the plate was imaged using the Licor Odyssey machine according to the manufacturer's instruction, using a set focus length at 3 mm and both 800 nm and 700 nm filters. The GAPDH normalized scan values for each well were divided by the average of vehicle wells to get the % of pERK inhibition. The IC50 values were then calculated with the Graph pad Prism software.
Measurement: IC50 = 1274 nM (pChEMBL 5.889999866485596)
Descriptors: MW 364.45, ALogP 3.05, HBA 7, HBD 1, PSA 76.06, QED 0.76
Compound (SMILES): Cc1nnc(SCC2CCN(S(=O)(=O)c3ccc4c(c3)CCO4)CC2)s1
InChIKey: RRJWPOSFROWYAF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by Fluo-4AM staining based fluorescence assay
Measurement: IC50 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 411.57, ALogP 2.97, HBA 7, HBD 0, PSA 72.39, QED 0.7
Compound (SMILES): CN(C)C(=O)CN1CCC(c2cc3c(-c4ccc(=O)n(C)c4)ccnc3[nH]2)CC1
InChIKey: FFKPECRVCCCIST-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins in the presence of 5 mM ATP by plate reader analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 393.49, ALogP 2.2, HBA 5, HBD 1, PSA 74.23, QED 0.74
Compound (SMILES): Cc1cccc2sc(NC(=O)CCN3CCN(CC4CCCO4)CC3)nc12
InChIKey: NXPVMNJFZMAIML-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChe using butyrylthiocholine iodide as substrate incubated for 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 12830 nM (pChEMBL 4.889999866485596)
Descriptors: MW 388.54, ALogP 2.73, HBA 6, HBD 1, PSA 57.7, QED 0.82
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIKey: LVSXCZWZQIYCSO-DNUNIWOASA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of recombinant ERAP2 (unknown origin) expressed in baculovirus infected Hi-5 insect cells using R-AMC as substrate by flourescence assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 598.74, ALogP 3.79, HBA 6, HBD 5, PSA 146.54, QED 0.13
Compound (SMILES): CC1(N)CCN(c2cnc(SCc3ccccc3Cl)c(N)n2)CC1
InChIKey: QAAGFTOSIKKRAK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant human SHP2 PTP domain (237 to 535 residues) using DiFMUP as substrate preincubated for 30 mins and followed by substrate addition and measured by microplate reader method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.92, ALogP 3.32, HBA 6, HBD 2, PSA 81.06, QED 0.81
Compound (SMILES): O=C(/C=C/c1ccccc1)N[C@H](CC1CCCCC1)C(=O)N[C@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NCc1ccccc1
InChIKey: QTGORSKTHIBLJT-HHXXRNITSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 MPro
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 572.71, ALogP 3.05, HBA 5, HBD 4, PSA 133.47, QED 0.22
Compound (SMILES): O=C(N[C@@H]1CCCN(c2ncnc3[nH]ncc23)C1)[C@H](Nc1cc(Cl)cc(Cl)c1)C1CC1
InChIKey: XXAOWRFSTMLZBO-CRAIPNDOSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Binding affinity to human full length BTK C481S mutation (M1 to S659 residues ) expressed in mammalian expression system assessed dissociation constant by Kinomescan method
Measurement: Kd = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 460.37, ALogP 3.64, HBA 6, HBD 3, PSA 98.83, QED 0.52
Compound (SMILES): FC(F)(F)Sc1ccc(CNCC2(N3CCCC3)COC2)cc1
InChIKey: KJZJQMFGKCSMEW-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of recombinant FTO (unknown origin) using m6A Broccoli as substrate incubated for 2 hrs
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 346.42, ALogP 3.25, HBA 4, HBD 1, PSA 24.5, QED 0.8
Compound (SMILES): C[C@@H](OC(C)(C)C)[C@H](NC(=O)NC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: IXCQPCDXJPVNAD-PMAMDCHESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of eGFP fused SARS-CoV2 main protease transfected in HEK293T/17 cells incubated for 72 hrs by fluorescence based flow cytometry analysis
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 565.76, ALogP 2.32, HBA 6, HBD 5, PSA 154.73, QED 0.23
Compound (SMILES): CC(C)n1cc(-c2ccnc3[nH]c(C4CCN(CC(=O)N5CCCC5)CC4)cc23)ccc1=O
InChIKey: GNWQPICFCPORII-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin) using 5FAM-RRRFRPASPLRGPPK-COOH as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins in the presence of ATP at Km concentration by plate reader analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 447.58, ALogP 3.77, HBA 5, HBD 1, PSA 74.23, QED 0.65
Compound (SMILES): O=C(Cc1ccccc1)N[C@@H](Cc1c(Cl)oc2ccccc12)B(O)O
InChIKey: MOCFJOFENRKDPM-INIZCTEOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate preincubated for 2 hrs followed by substrate addition and measured after 1 hr by fluorescence intensity assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 357.6
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCN(CCCN3CCOCC3)c3ccccc32)cc1)c1ccccc1-c1ccccc1
InChIKey: CPMKYYVRVBLUEY-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human V2 receptor expressed in CHO cells assessed as inhibition of vasopressin-induced cAMP accumulation incubated for 1 hr
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 574.73, ALogP 6.19, HBA 5, HBD 1, PSA 65.12, QED 0.27
Compound (SMILES): C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: SEEOWVKPSXYOMO-ILDAOAGGSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of fluorophore-labeled mepyramine from Nluc-tagged human H1R expressed in HEK293T cells incubated for 2 hrs by NanoBRET competition binding assay
Measurement: Ki = 933 nM (pChEMBL 6.03000020980835)
Descriptors: MW 764.93, ALogP 2.18, HBA 8, HBD 6, PSA 200.64, QED 0.08
Compound (SMILES): CN(C)c1cccc(C(=O)Nc2cccc([C@@]3(C)O[C@H]4CO[C@@H]5N4[C@H]3O[C@]5(C)c3cccc(NC(=O)c4cccc(N(C)C)c4)c3)c2)c1
InChIKey: XGLXQYSUNAPXDT-PAVKKKSZSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO-K1 cells assessed as inhibition of orexin-A-induced increase in calcium mobilization preincubated for 15 mins followed orexin-A stimulation by Fura-2-AM dye based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 647.78, ALogP 5.82, HBA 8, HBD 2, PSA 95.61, QED 0.25
Compound (SMILES): CC(F)(F)c1cc(F)c(F)cc1-c1sc2c(ccc3[nH]ncc32)c1Oc1ccc(NC2CN(CCCF)C2)cc1
InChIKey: YBZBVRTUYQHMIQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha expressed in HEK293/Gal4 cells incubated for 24 hrs in presence of estradiol by luciferase reporter gene assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 572.6, ALogP 8.08, HBA 5, HBD 2, PSA 53.18, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCc2ccc(Cl)cc2)cc1
InChIKey: OEVYSRGAVMIHLR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 47.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 324.83, ALogP 2.32, HBA 3, HBD 2, PSA 72.19, QED 0.8
Compound (SMILES): C=Cc1ncc2n1CCN(c1nc(=O)n(CC3CC3)c3nc(-c4c(O)cccc4F)c(F)cc13)C2
InChIKey: OKNYARPABMEABB-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human MIA PaCa-2 cells assessed as reduction in ERK phosphorylation incubated for 2 to 4 hrs by HTRF assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 476.49, ALogP 3.71, HBA 8, HBD 1, PSA 89.07, QED 0.47
Compound (SMILES): CC1CCCCN1CCOc1cc2c3c(nccc3c1)-c1ccccc1C2=O
InChIKey: PUSYJAGJTSJECQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BchE using S-butyryl thiocholine iodide as substrate incubated for 10 mins followed by substrate addition measured at 0 to 180 secs by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.47, ALogP 4.7, HBA 4, HBD 0, PSA 42.43, QED 0.52
Compound (SMILES): COc1ccc(CN2CCC[C@H](OCc3cccc(F)c3)C2)cc1F
InChIKey: CRUVUAJAFLBHLV-SFHVURJKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 347.41, ALogP 4.15, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): CCc1ccc2c(c1)nc(NCc1ccco1)n2Cc1ccccc1
InChIKey: CKTHSNKTNFUNPZ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN4
Assay: Inhibition of human TRPC4 channel expressed in HEK293 cells assessed as inhibition of EA-evoked Calcium influx by measuring reduction in intracellular Ca2+ level and measured upto 360 sec by Fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 331.42, ALogP 4.85, HBA 4, HBD 1, PSA 42.99, QED 0.55
Compound (SMILES): Cc1cccc2sc(NC(=O)CCN3CCN(CCN(C)C)CC3)nc12
InChIKey: XJGKAXITBMNERI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChe using butyrylthiocholine iodide as substrate incubated for 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 375.54, ALogP 2.11, HBA 6, HBD 1, PSA 51.71, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(-n3ccnc3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: VGOALPIDEXVYQI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human full-length His-tagged ABL1 T315I mutant cytoplasmic domain expressed in baculovirus infected insect cells using Tyr 02 as substrate measured after 1 hr by Z'-lyte assay
Measurement: IC50 = 43.7 nM (pChEMBL 7.360000133514404)
Descriptors: MW 486.46, ALogP 4.89, HBA 6, HBD 1, PSA 77.11, QED 0.37
Compound (SMILES): C=CC(=O)N(C)c1nc(NC2CCN(C(C)C)CC2)c2cc(OC)c(OCCCN3CCCC3)cc2n1
InChIKey: GHXHYOMTISDBTP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) by AlphaLISA assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 510.68, ALogP 3.94, HBA 8, HBD 1, PSA 83.06, QED 0.36
Compound (SMILES): Cc1cccc(Oc2ccc(Nc3ncnc4[nH]ccc34)cc2)c1
InChIKey: JQDWYTBSFRSWAD-UHFFFAOYSA-N
Target: Tau-tubulin kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ55
Assay: Inhibition of recombinant human TTBK2 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 316.36, ALogP 4.8, HBA 4, HBD 2, PSA 62.83, QED 0.57
Compound (SMILES): COc1ccc(C2=NN(c3ccccn3)C(=O)C2)cc1OC
InChIKey: OAMBPXFOZYDURC-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity towards His-tagged recombinant human PD-L1 measured by MST dimerization binding assay
Measurement: Kd = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 297.31, ALogP 2.24, HBA 5, HBD 0, PSA 64.02, QED 0.87
Compound (SMILES): O=C(O)CNc1cccc(CNc2cc(C(F)(F)F)cc3[nH]ncc23)c1
InChIKey: FYBXLNRVHQMALZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal hexa-histidine tagged human IDO1 (12 to 403 residues) expressed in Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 to 60 mins by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.33, ALogP 3.69, HBA 4, HBD 4, PSA 90.04, QED 0.54
Compound (SMILES): O=C(NCc1ccc(F)cc1)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: DUVHFMQIVDAAHE-JEECLSMCSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9EPQ1
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 901.05, ALogP 5.54, HBA 6, HBD 4, PSA 157.02, QED 0.11
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CSc3nnc(c4c3CCC3C(CC4)C3COC(=O)NCCOCCOCCOCCOCCC(=O)O)SC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: WBTHAPYEEKFPSX-GFOHKEJPSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC3R expressed in HEK2936E cell membrane measured after 16 to 23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 2548.95
Compound (SMILES): CNC(=O)c1cc(F)c(-c2nc3cc(C)ccc3n2CC2CCCN(C(=O)OC)C2)c(F)c1
InChIKey: NKHHRLBCVCBDBN-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2R/P2X3R by cell based assay
Measurement: IC50 = 9740 nM (pChEMBL 5.010000228881836)
Descriptors: MW 456.49, ALogP 4.13, HBA 5, HBD 1, PSA 76.46, QED 0.64
Compound (SMILES): O=C(NC1CCCC1)[C@@H]1CCCCOc2cccc(c2)C[C@H](N2CCCC2=O)C(=O)N[C@@H](CCc2ccc(F)cc2)C(=O)N1
InChIKey: AYFFCMCTBRPUQM-DTXPUJKBSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit using Ac-ANW-AMC as substrate measured after 1.2 hrs in presence of SDS
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 606.74, ALogP 3.58, HBA 5, HBD 3, PSA 116.84, QED 0.47
Compound (SMILES): CCN(c1cc(O[C@H]2C[C@H](N3CCCCC3)C2)cc(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C)C1CCC(F)(F)CC1
InChIKey: GZRNNZRRQXGVLG-SOAUALDESA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild-type EZH2 (unknown origin)
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 600.75, ALogP 5.73, HBA 6, HBD 2, PSA 86.9, QED 0.36
Compound (SMILES): O=C1c2ccccc2-c2nccc3cc(OCCN4CCN(CCO)CC4)cc1c23
InChIKey: CTCXSJUUSGIYON-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BchE using S-butyryl thiocholine iodide as substrate incubated for 10 mins followed by substrate addition measured at 0 to 180 secs by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.48, ALogP 2.43, HBA 6, HBD 1, PSA 65.9, QED 0.53
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)NCCC(=O)N[C@@H](CCC(=O)NC(C)(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(C)cc2)cc1
InChIKey: YYFVHQMIWKKSQB-KGZCNRADSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome subunit beta-5c (unknown origin) using Ac-WLA-AMC as substrate and measured after 30 mins
Measurement: IC50 = 10.39 nM (pChEMBL 7.980000019073486)
Descriptors: MW 708.86, ALogP 3.64, HBA 7, HBD 5, PSA 178.52, QED 0.1
Compound (SMILES): O=C(O)CNC(=O)c1nc(OC2CCC2)c2cc(Oc3ccccc3)ccc2c1O
InChIKey: LLKFZTQLLGDDDS-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at human TR beta LBD (202 to 461 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as induction of N-terminal biotinylated coactivator SRC2-3 peptide recruitment by alphascreen assay
Measurement: EC50 = 48.3 nM (pChEMBL 7.320000171661377)
Descriptors: MW 408.41, ALogP 3.48, HBA 6, HBD 3, PSA 117.98, QED 0.55
Compound (SMILES): O=C1NC(Nc2ccccc2)=N/C1=C\c1ccc2c(c1)CCCO2
InChIKey: JDNVNTCGESXSFD-VBKFSLOCSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of GST-fused mouse recombinant CLK3 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 319.36, ALogP 2.95, HBA 4, HBD 2, PSA 62.72, QED 0.84
Compound (SMILES): O=C1c2ccccc2-c2nccc3cc(OCCN4CCCCC4)cc1c23
InChIKey: CSMDIFSZWIBJES-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BchE using S-butyryl thiocholine iodide as substrate incubated for 10 mins followed by substrate addition measured at 0 to 180 secs by Ellman's method
Measurement: IC50 = 6708 nM (pChEMBL 5.170000076293945)
Descriptors: MW 358.44, ALogP 4.31, HBA 4, HBD 0, PSA 42.43, QED 0.55
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccc(O)c(O)c4)nc(C#Cc4ccc(Br)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: WQKUQCRIBBKPCU-QSNYBYPBSA-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 A3A receptor stably expressed in HEK293 cell membrane by radioligand inhibition assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 625.51, ALogP 2.14, HBA 11, HBD 6, PSA 165.65, QED 0.14
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](CO)C[C@@H]1CCNC1=O)C2(C)C
InChIKey: CLBDYVARGPIGQW-OJFNHCPVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Human coronavirus 229E
UniProt: P0C6X1
Assay: Inhibition of full length C terminal His-tagged Human coronavirus 229E 3CLpro expressed in Escherichia coli Rosetta (DE3) cells using (DABCYL)KTSAVLQSGFRKM(Glu)(EDANS) peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 1.5 hrs by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 504.55, ALogP 0.57, HBA 5, HBD 4, PSA 127.84, QED 0.4
Compound (SMILES): NOCc1cc2ccccc2o1
InChIKey: CPMXCGSFDRVZKL-UHFFFAOYSA-N
Target: Alanine--glyoxylate aminotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21549
Assay: Inhibition of recombinant wild type His-tagged AGT (unknown origin) expressed in Escherichia coli BL21 assessed as inhibition constant using L-alanine and glyoxylate as a substrate in presence of PLP
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 163.18, ALogP 1.82, HBA 3, HBD 1, PSA 48.39, QED 0.69
Compound (SMILES): Cc1cc(-c2n[nH]c3ccc(N[C@H]4CCCc5cc(C#N)ccc54)cc23)cc(C)n1
InChIKey: DFSMRMOJSDQSDN-QHCPKHFHSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length LRRK2 G2019S mutant (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 393.49, ALogP 5.6, HBA 4, HBD 2, PSA 77.39, QED 0.47
Compound (SMILES): FC(F)(F)c1ccc(Cl)c(-c2ccc(CNCC3(N4CCCC4)COC3)o2)c1
InChIKey: AXXFCRKGABNLSP-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of recombinant FTO (unknown origin) using m6A Broccoli as substrate incubated for 2 hrs
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 414.86, ALogP 4.57, HBA 4, HBD 1, PSA 37.64, QED 0.75
Compound (SMILES): O=C(NCC1CCN(Cc2ccc(C(F)(F)F)cc2)CC1)c1ccc2c(c1)[nH]c1c(NC(=O)C3CC3)nccc12
InChIKey: UCBIZNJOYZSQTP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 549.6, ALogP 5.73, HBA 4, HBD 3, PSA 90.12, QED 0.27
Compound (SMILES): Cl.Oc1ccc2[nH]c3c(c2c1)CCNC3c1cc(F)ccc1O
InChIKey: QVBGTEYBJPDZHX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 298.32, ALogP 2.95, HBA 3, HBD 4, PSA 68.28, QED 0.56
Compound (SMILES): COc1ccccc1/C=C/C=C(\Br)S(=O)(=O)F
InChIKey: WTWKEUPSPLHYDX-JRRWEWNMSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE preincubated for 5 mins followed by BuCh addition measured after 5 mins by Ellman's method
Measurement: IC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 321.17, ALogP 3.24, HBA 3, HBD 0, PSA 43.37, QED 0.63
Compound (SMILES): Cc1cccc2c1nc(-c1cncc(-c3cc(F)cc(C#N)c3)c1N1CC[C@H](N)C1)n2C
InChIKey: QIVSEUVGQLHMOY-IBGZPJMESA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP level
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 426.5, ALogP 4.16, HBA 6, HBD 1, PSA 83.76, QED 0.53
Compound (SMILES): CN(CCCOc1ccc([N+](=O)[O-])cc1)C(=O)c1cnc(CC(=O)c2ccc3c(c2)OCO3)nc1
InChIKey: DVLUABFMKPMTHL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) using butyrylthiocholine iodide as substrate by DTNB reagent based Ellman's method
Measurement: IC50 = 48400 nM (pChEMBL 4.320000171661377)
Descriptors: MW 478.46, ALogP 3.08, HBA 9, HBD 0, PSA 133.99, QED 0.19
Compound (SMILES): CS(=O)(=O)c1ccc(Cc2nnc(Cc3c[nH]c4cc(F)ccc34)n2CCCc2c[nH]cn2)cc1
InChIKey: INTCSWRJANFZJO-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Agonist activity at recombinant human SST4 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production measured after 2.5 to 20 hrs in presence of 3-isobutyl-1-methylxanthine by TR-FRET LANCE assay
Measurement: EC50 = 846.9 nM (pChEMBL 6.070000171661377)
Descriptors: MW 492.58, ALogP 3.84, HBA 6, HBD 2, PSA 109.32, QED 0.32
Compound (SMILES): COc1cc(CCNC2COc3ccccc32)c(OC)cc1Br
InChIKey: ZZPBCWVOHRBRPY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor transfected in HEK293T cells assessed as mini Galphaq recruitment measured for 2 hrs by luminescent assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 378.27, ALogP 3.73, HBA 4, HBD 1, PSA 39.72, QED 0.83
Compound (SMILES): COc1ccc2nc(-c3ccccc3C)cc(C(=O)Nc3ccc4c(c3)c(S(N)(=O)=O)cn4C)c2c1
InChIKey: MVYWOEIGEJNXNQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 assay
Measurement: Ki = 83730 nM (pChEMBL 4.079999923706055)
Descriptors: MW 500.58, ALogP 4.61, HBA 6, HBD 2, PSA 116.31, QED 0.37
Compound (SMILES): O=C(Nc1nccs1)C(c1ncn2c1C[C@@H](F)C2)n1cc2c(Cl)cc(-c3ccc(N4CCOCC4)cc3)c(Cl)c2n1
InChIKey: GETZDLDQXLFTNH-SIHBAMTISA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/C797S mutant (unknown origin) phosphorylation expressed in mouse BaF3 cells measured after 4 hrs by HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 612.52, ALogP 5.62, HBA 9, HBD 1, PSA 90.1, QED 0.27
Compound (SMILES): Fc1cccc(F)c1CC1(Cn2ccnc2)COC(c2ccc(-c3ccsc3)cc2)=N1
InChIKey: SUTLPHKRYHSHHV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using as diclofenac substrate incubated for 10 min followed by NADPH addition for 10 mins by LC-MS/MS analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 435.5, ALogP 5.35, HBA 5, HBD 0, PSA 39.41, QED 0.41
Compound (SMILES): COc1ccc2cc(C(=O)c3ccc(C#N)cc3)oc2c1
InChIKey: RPRSCHYTOJQFOV-UHFFFAOYSA-N
Target: Glycogen synthase kinase 3 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: O77344
Assay: Inhibition of recombinant Plasmodium falciparum GSK3 using GS-1 as substrate measured after 30 mins in presence of [gamma 32P-ATP] by SDS-PAGE based autoradiography
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 277.28, ALogP 3.54, HBA 4, HBD 0, PSA 63.23, QED 0.69
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)Nc2cccc(Cl)c2)cc1
InChIKey: BBWUQSWQCVCFCJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human wild type adenosine A1 receptor expressed in Expi293F cells assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 309.77, ALogP 3, HBA 3, HBD 1, PSA 63.24, QED 0.95
Compound (SMILES): NC(=O)[C@H]1CCN(c2ccc3c(c2)C(=O)OC3Cc2ccc(F)c(F)c2)C1
InChIKey: RSFVAAYKNUXYBQ-RSXQAXDFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 372.37, ALogP 2.73, HBA 4, HBD 1, PSA 72.63, QED 0.84
Compound (SMILES): c1ccc2c(CNCC3(N4CCCC4)COC3)c[nH]c2c1
InChIKey: WEOKPPOMOBQAJD-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of recombinant FTO (unknown origin) using m6A Broccoli as substrate incubated for 2 hrs
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 285.39, ALogP 2.12, HBA 3, HBD 2, PSA 40.29, QED 0.88
Compound (SMILES): CC(=O)N1c2ccccc2[C@H](Nc2cnc(C)cn2)C[C@@H]1C
InChIKey: BCAKSZRDYBGFIC-SWLSCSKDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 30 mins in presence of fluorescent ligand by TR-FRET method
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 296.37, ALogP 3.08, HBA 4, HBD 1, PSA 58.12, QED 0.92
Compound (SMILES): CCN(CC)C(=O)c1cncc(-c2cn([C@@H]3CN[C@H](C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)C3)nn2)c1
InChIKey: BLOQVLVYNHGRHT-PXNSSMCTSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 261.14 nM (pChEMBL 6.579999923706055)
Descriptors: MW 535.96, ALogP 4.04, HBA 7, HBD 2, PSA 105.04, QED 0.47
Compound (SMILES): CC(C)(C)C(=O)N1CCc2cc(C3CC3NCC3CCNCC3)ccc21
InChIKey: AAVHPSORWPTXPA-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB78
Assay: Inhibition of recombinant human full length LSD2 using biotinylated H3K4Me2 peptide as substrate by TR-FRET assay
Measurement: IC50 = 5420 nM (pChEMBL 5.269999980926514)
Descriptors: MW 355.53, ALogP 3.07, HBA 3, HBD 2, PSA 44.37, QED 0.87
Compound (SMILES): Cc1c([C@@H](C)Nc2nnc(C)c3ccc(N4CCNCC4)cc23)cccc1C(F)(F)F
InChIKey: MJSKXOIIHARCLW-OAHLLOKOSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to human recombinant SOS1 assessed as inhibition constant
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 429.49, ALogP 4.85, HBA 5, HBD 2, PSA 53.08, QED 0.62
Compound (SMILES): Oc1ccc(CNc2nc(Cl)nc3scc(-c4ccccc4Cl)c23)cc1
InChIKey: FIVUWNLPJKZWSS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at RST7-ERalpha (unknown origin) co-expressed with (ERE)TK-luciferase reporter plasmid transfected in human HepG2 cells incubated for 24 hrs by Renilla luciferase based reporter assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 402.31, ALogP 5.98, HBA 5, HBD 2, PSA 58.04, QED 0.41
Compound (SMILES): CC(C)(C)c1cc(NC(=O)N2CCCN2c2ccc(C(F)(F)F)cc2)on1
InChIKey: NCCLVCFBMRRKTR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in PathHunter CHO-K1 CNR2 beta-arrestin cells assessed as beta-arrestin recruitment incubated for 3 hrs by plate reader analysis
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 382.39, ALogP 4.65, HBA 4, HBD 1, PSA 61.61, QED 0.82
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCCCC3=O)nc(N3CCOCC3)n2)cn1
InChIKey: VMNJRUHRPRIOQT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: A0A0G2K344
Assay: Inhibition of PI3Kalpha in rat Rat1 cells assessed as reduction in phosphorylation of AKT at Ser473 residue incubated for 1 hr by cellular assay
Measurement: IC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 422.41, ALogP 2.49, HBA 7, HBD 1, PSA 97.47, QED 0.81
Compound (SMILES): CC(C1CCCCC1)N1C[C@H](O)C[C@]12CCN(C1CCCCC1)C2=O
InChIKey: UTQZVHDRJRCOJG-MDFYDDKXSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human PBMC cells using 3H-cortisone as substrate assessed as conversion of cortisone to cortisol by ELISA
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 348.53, ALogP 3.33, HBA 3, HBD 1, PSA 43.78, QED 0.85
Compound (SMILES): C[C@H]1CCCCN1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4cccc(OCCN(C)C)c4)c4ccccc43)cn12
InChIKey: SKSUDAWXICVVEY-FBBJSWSOSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of recombinant human full length His-tagged p38beta expressed in baculovirus expression system preincubated for 2 hrs followed by ATP addition and measured after 1 hr by Alpha screen assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 705.91, ALogP 7.31, HBA 10, HBD 2, PSA 114.08, QED 0.16
Compound (SMILES): COC12CNCC1CN(c1ccc3c(c1)CN1[C@H](C)CN(c4ccc(C#N)c5ncccc45)C[C@H]31)C2
InChIKey: STWJRRQLEOCSIF-LJWPGGNMSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at R848 stimulated TRL8 in HEK-Blue hTLR8 cells assessed as inhibition of NF kappa B/Ap-1 activation measured after 20 hrs by SEAP reporter assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 480.62, ALogP 3.3, HBA 7, HBD 1, PSA 67.66, QED 0.62
Compound (SMILES): COc1cccc(-c2cccc(COc3ccc(OCC(=O)O)c(F)c3)c2)c1
InChIKey: XWHLPUSXCOXXOX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at pBIND tagged human PPARdelta expressed in human HepG2 cells incubated for 18 hrs by dual luciferase reporter assay
Measurement: EC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 382.39, ALogP 4.54, HBA 4, HBD 1, PSA 64.99, QED 0.62
Compound (SMILES): Cc1ccc(CC(C)CNC(=O)/N=C(\N)NCC2CCc3nc(N)sc3C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WQOJHMSMEMHFFD-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H] mepyramine from human histamine H1 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RGS4 incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 414.58, ALogP 2.63, HBA 4, HBD 4, PSA 118.42, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)n2cc(C)c3cc(F)ccc32)cc1N1CCNCC1
InChIKey: PECOEBMXUCFJPY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in CHO cell membranes incubated for 120 mins by scintillation counter method
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 403.48, ALogP 2.74, HBA 6, HBD 1, PSA 63.57, QED 0.73
Compound (SMILES): Fc1ccc(COC2CCN(Cc3cn4ccccc4n3)CC2)cc1F
InChIKey: HNGJYTQPOMPWSQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 357.4, ALogP 3.79, HBA 4, HBD 0, PSA 29.77, QED 0.7
Compound (SMILES): Cl.Oc1ccc(Cl)cc1C1NCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: BGUCJNCHLKWWEP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 333.22, ALogP 4.42, HBA 2, HBD 3, PSA 48.05, QED 0.62
Compound (SMILES): O=C(NCc1ccccc1C(=O)N[C@H](/C=C/S(=O)(=O)Oc1ccccc1)CCc1ccccc1)c1ccc2c(c1)OCCO2
InChIKey: CQYBUPZZENVLPV-KGLAKQQASA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Irreversible inhibition of human Cathepsin L assessed as inhibition constant using Cbz-Phe-Arg-AMC as fluorogenic substrate by fluorometric assay
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 612.7, ALogP 5.04, HBA 7, HBD 2, PSA 120.03, QED 0.22
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc3c(NC(=O)CN4CCCC4)n[nH]c3c2)ncc1Cl
InChIKey: YTTYYCAUZAPRNY-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) incubated for 1 hr and measured by mobility shift assay
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 569.09, ALogP 4.71, HBA 9, HBD 4, PSA 145, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc2[nH]c(-c3ccccc3)nc2c1
InChIKey: FWRUMOXNJSHAOS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: IC50 > 360 nM (pChEMBL 6.443999767303467)
Descriptors: MW 273.32, ALogP 1.88, HBA 3, HBD 2, PSA 88.84, QED 0.75
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(Cc5ccc(C(=O)NO)o5)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: LKNZSQAILWSXLZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 30 mins by multimode microplate reader analysis
Measurement: IC50 = 8840 nM (pChEMBL 5.050000190734863)
Descriptors: MW 638.73, ALogP 3.95, HBA 10, HBD 4, PSA 161.62, QED 0.14
Compound (SMILES): C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)NCCC(=O)N[C@@H](CCCCNC(=O)CCC1=[N+]2C(=Cc3ccc(-c4cccs4)n3[B-]2(F)F)C=C1)C(N)=O
InChIKey: DGFHCELJLORPDV-IWLBMJCGSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to NLuc-tagged human H1R expressed in HEK293T cells using NanoGlo as substrate preincubated for 2 hrs followed by substrate addition measured after 5 min by NanoBRET saturation binding assay
Measurement: Kd = 724 nM (pChEMBL 6.139999866485596)
Descriptors: MW 1155.19
Compound (SMILES): NS(=O)(=O)c1cccc(-c2ccc(-c3c(-c4ccncc4)n[nH]c3C(F)(F)F)cc2)c1
InChIKey: HIJLHWROJXCIDE-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full-length LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate incubated for 1 hr in presence of ATP by TR-FRET based ADAPTA assay
Measurement: IC50 = 666 nM (pChEMBL 6.179999828338623)
Descriptors: MW 444.44, ALogP 4.47, HBA 4, HBD 2, PSA 101.73, QED 0.48
Compound (SMILES): O=C(/C=C/c1ccc(Cn2cc(C(=O)NC3C4CC5CC(C4)CC3C5)c3ccccc32)cc1)NO
InChIKey: LPFUFBXLRJCPLT-MDZDMXLPSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Boc-Lys(Ac)-AMC as substrate incubated for 60 mins by fluorescence plate reader assay
Measurement: IC50 = 73.27 nM (pChEMBL 7.130000114440918)
Descriptors: MW 469.59, ALogP 4.76, HBA 4, HBD 3, PSA 83.36, QED 0.28
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(C(C)C)C2=O
InChIKey: YOIOGYNCIAJKPP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells stably at -80 mV holding potential by automated patch clamp method
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 395.43, ALogP 4.17, HBA 5, HBD 0, PSA 68.46, QED 0.65
Compound (SMILES): CN1CCN(CCCOc2cc3c4c(nccc4c2)-c2ccccc2C3=O)CC1
InChIKey: OIWWPZKJWVJFQR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BchE using S-butyryl thiocholine iodide as substrate incubated for 10 mins followed by substrate addition measured at 0 to 180 secs by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.48, ALogP 3.46, HBA 5, HBD 0, PSA 45.67, QED 0.49
Compound (SMILES): CCNNC(=O)c1ccc(CN2c3ccccc3Cc3ccccc32)cc1
InChIKey: LALMVGCKSLDDQQ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 357.46, ALogP 4.18, HBA 3, HBD 2, PSA 44.37, QED 0.67
Compound (SMILES): Cc1c(F)cccc1N(C)C(=O)c1ccc(-c2ccc(OS(N)(=O)=O)cc2)o1
InChIKey: QTYAHGINEOSLMX-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Irreversible inhibition of STS in human T47D cells using [3H]E1S as substrate measured after 24 hrs by HPLC analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 404.42, ALogP 3.25, HBA 5, HBD 1, PSA 102.84, QED 0.7
Compound (SMILES): N#Cc1ccc(CSc2c[nH]c(=O)c(=O)[nH]2)cc1F
InChIKey: PGQAFJGPUORZGF-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of full length human DAO transfected in CHO-K1 cells incubated for 30 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 277.28, ALogP 1.37, HBA 4, HBD 2, PSA 89.51, QED 0.65
Compound (SMILES): O=C(NC(c1ccccc1)c1cccc(OCc2ccc(C(=O)OCCCCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)c1)O[C@H]1CN2CCC1CC2
InChIKey: GTJTVOBMGAUNFW-NQJUDSLISA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of 125I-cyanopindolol from human beta2 adrenoceptor expressed in CHO-K1 cell membrane measured after 1 hr by Cheng-prusoff equation analysis
Measurement: Ki = 0.03981 nM (pChEMBL 10.399999618530273)
Descriptors: MW 760.89, ALogP 5.98, HBA 10, HBD 5, PSA 162.45, QED 0.06
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cc(-c6cccs6)c6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: QBCRTYZRDKHDQX-KRSQEUQLSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human wild type full length STING expressed in 293T cells incubated for 7 hrs by luciferase/cell based assay
Measurement: EC50 = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 755.56, ALogP -0.01, HBA 20, HBD 7, PSA 316.76, QED 0.12
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(Cl)ccc1Cl)B(O)O
InChIKey: YHQTUUPNVDYAJW-OALUTQOASA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit (unknown origin) using Suc-LLVY-AMC as flurogenic substrate measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 467.16
Compound (SMILES): O=C1N[C@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]12
InChIKey: GIZJWWQFOGQPRY-GKIKGMKOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from KOP (unknown origin) stably expressed in CHO cell membrane incubated for 90 mins by scintillation counter analysis
Measurement: Ki = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 577.69, ALogP 2.65, HBA 4, HBD 4, PSA 123.4, QED 0.28
Compound (SMILES): CC(C)Cc1ccc(CNC(=O)N(Cc2ccc(F)cn2)C2CCN(C)CC2)cc1
InChIKey: PHPKNVRHTKXVSV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inverse agonist activity at 5-HT2A receptor (unknown origin) expressed in mouse NIH3T3 cells using o-nitrophenyl-D-galacto pyranoside incubated for 120 hrs
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 412.55, ALogP 4.23, HBA 3, HBD 1, PSA 48.47, QED 0.74
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)c(O)c1)N(Cc1ccccc1)Cc1ccccc1
InChIKey: ZCVCVVNJRDXBEH-NRFANRHFSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 channel transfected in HEK293 cells assessed as inhibition of menthol-induced calcium currents at -60 mV measured for 90 secs by whole cell patch clamp method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 391.47, ALogP 3.88, HBA 5, HBD 2, PSA 70, QED 0.45