lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)OC(OC(=O)[C@H](N)C(C)C)C(C)C)C(C)(C)C
InChIKey: DLUXWMAGQWCCLR-VBIXTJAZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch-clamp assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 920.12, ALogP 5.88, HBA 14, HBD 5, PSA 238.84, QED 0.04
Compound (SMILES): O=C(NC1CCN(C(=O)C2CC2)CC1)NC12CC3CC(Cl)(CC(C1)c1ccccc13)C2
InChIKey: COGLLXLBHYGLCB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19 using 3-cyano-7-ethoxycoumarin as a substrate preincubated for 5 mins followed by substrate addition by fluorescence plate reader analysis
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 442, ALogP 4.26, HBA 2, HBD 2, PSA 61.44, QED 0.69
Compound (SMILES): Cl.Cn1ccnc1C1NCCc2c1[nH]c1ccc(O)cc21
InChIKey: COBGMRJPKPLLSR-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 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 268.32, ALogP 1.84, HBA 4, HBD 3, PSA 65.87, QED 0.63
Compound (SMILES): CC(C)(C)OC(=O)Nc1cccn([C@H](CC2CCCCC2)C(=O)N[C@H](C[C@@H]2CCNC2=O)C(=O)C(=O)NC2CC2)c1=O
InChIKey: JYNPCEUBSGNIIR-WWPVKYPJSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 585.7, ALogP 2.57, HBA 8, HBD 4, PSA 164.7, QED 0.29
Compound (SMILES): Cc1nc(NC(=O)NC(=O)CC2CCOCC2)ccc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: GFIAEVSQQPXMCV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of N-terminal GST-tagged PDGFRalpha (unknown origin) (550 to 1089 residues) measured by spectrophotometric analysis
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 450.5, ALogP 3.44, HBA 8, HBD 2, PSA 120.26, QED 0.59
Compound (SMILES): N#CCC(=O)N1CCC2(CCC(c3cccc4nc(NC(=O)C5CC5)nn34)CC2)C1
InChIKey: JKDKAMXSFCIYIH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 using GGEEEEYFELVKKKK as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.49, ALogP 2.87, HBA 6, HBD 1, PSA 103.39, QED 0.84
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CSc3nnc(c4c3CCC3C(CC4)C3COC(=O)NCCOCCOCCNC(=O)c3ccc4c(c3)C(=O)OC43c4ccc(O)cc4Oc4cc(O)ccc43)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: QCXXYYAQEUNASC-MNUZRXMESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in HEK2936E cell membrane measured after 16 to 23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 2790.16
Compound (SMILES): CNS(=O)(=O)c1cc(-c2ccn3nc(N)c(C(=O)N[C@H]4CC[C@](C)(O)CC4)c3n2)cc2c1C(=O)N([C@@H](C)C(F)(F)F)C2
InChIKey: YSZZVAGVGORHTO-VAZLSXMYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 609.63, ALogP 2.22, HBA 9, HBD 4, PSA 172.02, QED 0.33
Compound (SMILES): COc1cc2nc(NCCCN(C)C)nc(NC3CCN(CCCc4ccccc4)CC3)c2cc1OC
InChIKey: KNLMZFKJTDDDQH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) assessed as reduction in substrate methylation using histone H3 and SAM as substrate measured after 15 to 60 mins by microfluidic capillary electrophoresis analysis
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 506.7, ALogP 4.52, HBA 8, HBD 2, PSA 74.78, QED 0.33
Compound (SMILES): CCc1c(-c2ccnc(C)c2)[nH]c2ccc(C3CCNCC3)cc12
InChIKey: YLTQYNWFZDDEKQ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or TLR9 receptors were used for screening inhibitors of these receptors using an inducible SEAP (secreted embryonic alkaline phosphatase) reporter gene under the control of the IFN-β minimal promoter fused to five NF-κB and AP-1-binding sites. Briefly, cells are seeded into Greiner 384 well plates (15000 cells per well for TLR7, 20,000 for TLR8 and 25,000 for TLR9) and then treated with test compounds in DMSO to yield a final dose response concentration range of 0.05 nM-50 μM. After a 30 minute compound pre-treatment at room temperature, the cells are then stimulated with a TLR7 ligand (gardiquimod at a final concentration of 7.5 μM), TLR8 ligand (R848 at a final concentration of 15.9 μM) or TLR9 ligand (ODN2006 at a final concentration of 5 nM) to activate NF-κB and AP-1 which induce the production of SEAP. After a 22 hour incubation at 37° C., 5% CO2, SEAP levels are determined with the addition of HEK-Blue Detection reagent (Invivogen), a cell culture medium that allows for detection of SEAP, according to manufacturer's specifications.
Measurement: IC50 = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 319.45, ALogP 4.57, HBA 2, HBD 2, PSA 40.71, QED 0.74
Compound (SMILES): Cc1cc(-c2n[nH]c(C)c2-c2ccc(-c3cccc(S(N)(=O)=O)c3)cc2)cc(C)n1
InChIKey: ZDLOPPAIKYGOGS-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q5S006
Assay: Inhibition of mouse full-length LRRK2 G2019S mutant transfected in HEK293 cells using LRRKtide as substrate in presence of ATP by incubated for 1 hr TR-FRET based ADAPTA assay
Measurement: EC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 418.52, ALogP 4.38, HBA 4, HBD 2, PSA 101.73, QED 0.51
Compound (SMILES): COc1cc(C2CCC3(CC2)CCN(C)CC3)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: PVDMLWGETVVQNO-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin) using biotinylated substrate incubated for 1 hr in the presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 568.1, ALogP 7.24, HBA 7, HBD 2, PSA 79.38, QED 0.29
Compound (SMILES): CCn1cc(S(N)(=O)=O)c2cc(NC(=O)c3cc(-c4ccccc4Cl)nc4ccccc34)ccc21
InChIKey: NXLBDSPGXKSXSQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 assay
Measurement: Ki = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 505, ALogP 5.43, HBA 5, HBD 2, PSA 107.08, QED 0.33
Compound (SMILES): N#Cc1ccc2c(c1)OCCC2Nc1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: VWXCQCAVLRAQIE-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type pcDNA5FRT-TO-GFP fused - LRRK2 (unknown origin) transfected in HEK293 cells incubated for 24 hrs by ELISA
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 367.41, ALogP 4.43, HBA 5, HBD 2, PSA 86.62, QED 0.56
Compound (SMILES): O=C(c1ccco1)N(Cc1cccc(F)c1)C1CCN(CCc2ccccc2)CC1
InChIKey: KFNBRURSYGJOHJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHO-K1 cell membranes incubated for 90 mins measured by MicroBeta scintillation counter method
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 406.5, ALogP 4.77, HBA 3, HBD 0, PSA 36.69, QED 0.57
Compound (SMILES): NC(=O)c1ccc(OCC2CCC2)cc1OCCN1CCNCC1
InChIKey: URLSFBBPBZDSKS-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of human PARP14 using NAD+ as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.43, ALogP 1.25, HBA 5, HBD 2, PSA 76.82, QED 0.75
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncnc(-c4cccnc4Nc4c(Cl)c(OC)cc(OC)c4Cl)n3)cc2)CC1
InChIKey: QVPHYLGGPUFPEQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of wild-type FGFR3 (unknown origin) by radiometric kinase activity assay
Measurement: IC50 = 1.93 nM (pChEMBL 8.710000038146973)
Descriptors: MW 581.51, ALogP 5.89, HBA 10, HBD 2, PSA 100.56, QED 0.25
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(OC[C@@H](N)CC(C)C)c(OC(F)(F)F)c2)ccn1
InChIKey: WSZZLVNYBNWVDL-INIZCTEOSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of full length human AAK1 expressed in HEK293F cells assessed as suppression of AP2 phosphorylation measured after 3 hrs by Western blot analysis based cellular assay
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 411.42, ALogP 4.36, HBA 5, HBD 2, PSA 86.47, QED 0.67
Compound (SMILES): Cn1nccc1-c1cnc(N)c2c1CCN(C1CCCCC1)C2=O
InChIKey: COAPRSZXUXRWHA-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of ALK3 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.42, ALogP 2.4, HBA 5, HBD 1, PSA 77.04, QED 0.92
Compound (SMILES): Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)n(-c2cc(Cl)ccc2F)n1
InChIKey: DQFXWKVASMNKLV-WHCFWRGISA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Biological Assay: The Gal-3 assays were performed in 384 white Opti plates in three replicates at room temperature with gentle shaking at 250-300 rpmFrom the original stocks, 2.525× working stock concentrations of His-tagged recombinant human Gal-3 (hGal-3) and that of B-ASF were prepared. From the working stock, 20 μl of hGal-3 (15 nM) and 20 μl B-ASF (15 nM) were added to the plates. In Negative Control, only hGal-3 was added. A concentration range of 50× working stocks were prepared for the compounds in 100% DMSO. Aliquots of 1 uL of the compounds were added to the wells and pre-incubated with 20 μl hGal-3 per well for 30 minutes Then 20 μl B-ASF wereadded and incubated for another 1 hour. To detect the signal, 5 μL (final conc. of 1.0 nM) terbium labelled Anti-His antibody was added and incubated for 30 min followed by adding 5 μL (final conc. of 20 nM) Streptavidin d2 and incubation for another 1 hour. The assay signal was detected using HTRF screen protocol (Excitation wavelength=340 nm, emission wavelength=615 nm/665 nm) on Envision 2104 Multilabel Reader. Data analysed using Toolset and Curve Master. Results are reported in the experimental section (IC50 in μM).
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 554.89, ALogP 2.44, HBA 10, HBD 3, PSA 131.34, QED 0.25
Compound (SMILES): CC(C)c1c(-c2ccnc(C(F)(F)F)c2)[nH]c2ccc(C3CCNCC3)cc12
InChIKey: AQGAQCUFGPSJCB-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or TLR9 receptors were used for screening inhibitors of these receptors using an inducible SEAP (secreted embryonic alkaline phosphatase) reporter gene under the control of the IFN-β minimal promoter fused to five NF-κB and AP-1-binding sites. Briefly, cells are seeded into Greiner 384 well plates (15000 cells per well for TLR7, 20,000 for TLR8 and 25,000 for TLR9) and then treated with test compounds in DMSO to yield a final dose response concentration range of 0.05 nM-50 μM. After a 30 minute compound pre-treatment at room temperature, the cells are then stimulated with a TLR7 ligand (gardiquimod at a final concentration of 7.5 μM), TLR8 ligand (R848 at a final concentration of 15.9 μM) or TLR9 ligand (ODN2006 at a final concentration of 5 nM) to activate NF-κB and AP-1 which induce the production of SEAP. After a 22 hour incubation at 37° C., 5% CO2, SEAP levels are determined with the addition of HEK-Blue Detection reagent (Invivogen), a cell culture medium that allows for detection of SEAP, according to manufacturer's specifications.
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 387.45, ALogP 5.84, HBA 2, HBD 2, PSA 40.71, QED 0.59
Compound (SMILES): FC(F)(F)c1cccc(COC2CCN(Cc3cn4ccccc4n3)CC2)c1
InChIKey: PCBKRGDPGXQWHV-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 389.42, ALogP 4.53, HBA 4, HBD 0, PSA 29.77, QED 0.64
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3ccc(-c4ccco4)cn3)ncc2Cl)c1
InChIKey: ZPXVVWBRFQBCJI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C in human U-937 cells using H-Gly-Phe-AFC as substrate pretreated for 1 hr followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 431.81, ALogP 6.29, HBA 6, HBD 2, PSA 75.87, QED 0.39
Compound (SMILES): C[C@H]1CC[C@@H](c2nc3cccc(Cl)c3c(=O)n2-c2cccnc2)N1c1nc(N)nc(N)c1C#N
InChIKey: WALAECWNQSIPAM-SJCJKPOMSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full length human PI3Kbeta expressed in baculovirus infected Sf21 insect cells incubated for 30 mins by HTRF assay
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 473.93, ALogP 2.99, HBA 10, HBD 2, PSA 152.63, QED 0.46
Compound (SMILES): COC(=O)Nc1cc(-c2ccc(OC[C@@H](N)CC(C)C)c(-c3ccno3)c2)ccn1
InChIKey: MDBWZAGCBGPXST-KRWDZBQOSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of full length human AAK1 expressed in HEK293F cells assessed as suppression of AP2 phosphorylation measured after 3 hrs by Western blot analysis based cellular assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 410.47, ALogP 4.33, HBA 7, HBD 2, PSA 112.5, QED 0.57
Compound (SMILES): C[C@@H]1CCCN1Cc1ccc(-c2cnc(N)c3c2CCN(C2CCCCC2)C3=O)cc1F
InChIKey: FVCQZDADSCVUOD-QGZVFWFLSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of ALK3 (unknown origin)
Measurement: IC50 = 2661 nM (pChEMBL 5.579999923706055)
Descriptors: MW 436.58, ALogP 4.79, HBA 4, HBD 1, PSA 62.46, QED 0.75
Compound (SMILES): CCc1cc2ncc(CN3C[C@@H]4C[C@H]3CN4c3ccc(C(=O)NC)nc3)cc2[nH]c1=O
InChIKey: CEJMJSUDCBTVDD-ROUUACIJSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) binding to DNA assessed as DNA trapping activity
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 418.5, ALogP 1.7, HBA 6, HBD 2, PSA 94.22, QED 0.66
Compound (SMILES): Cc1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)c(C)c1.Cl
InChIKey: VZIOAPCYEDLAAN-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 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 310.83, ALogP 4.67, HBA 1, HBD 2, PSA 27.82, QED 0.67
Compound (SMILES): N#Cc1ccc(O)c(-c2nc(NCc3ncccn3)c3ccccc3n2)c1
InChIKey: CEDIAVUISYTDCR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) by HTRF method
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 354.37, ALogP 3.28, HBA 7, HBD 2, PSA 107.61, QED 0.58
Compound (SMILES): Cc1ccc(C[C@@H](NC(=O)Cc2ccccc2)B(O)O)cc1C
InChIKey: KIEVZOTYTPVHCW-QGZVFWFLSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit in human A549 cells using Suc-LLVY-luciferin substrate preincubated for 2 hrs followed by substrate addition and measured after 30 mins by luminometric analysis
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 311.19
Compound (SMILES): NS(=O)(=O)c1ccc(NNCCC(=O)c2ccccc2)cc1
InChIKey: GUBBLYPUWQFMMR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 82.5 nM (pChEMBL 7.079999923706055)
Descriptors: MW 319.39, ALogP 1.52, HBA 5, HBD 3, PSA 101.29, QED 0.41
Compound (SMILES): CC(C)N(Cc1ccc(C(=O)NO)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: LKGBPIGPMZZXRO-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant full length human HDAC8 expressed in insect Sf9 cells by EMSA analysis
Measurement: IC50 = 653 nM (pChEMBL 6.179999828338623)
Descriptors: MW 438.37, ALogP 3.1, HBA 4, HBD 2, PSA 86.71, QED 0.24
Compound (SMILES): CCCC[Si](C)(C)c1cc(O)c(C2CCCCC2)c(O)c1
InChIKey: ZPULEGGSRCNANN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at recombinant human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 15 mins followed by forskolin stimulation and measured after 15 mins by HTRF assay
Measurement: EC50 = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 306.52
Compound (SMILES): COc1ccc(CC2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(C#N)cc5)CC4)nc3)CC2)cc1
InChIKey: CXYVYGXMFQSTKH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 551.69, ALogP 4.45, HBA 6, HBD 1, PSA 98.56, QED 0.44
Compound (SMILES): Cn1cc(CCc2nnc(Cc3cccc(C(F)(F)F)c3)n2CCCc2c[nH]cn2)c2ccccc21
InChIKey: IRRZWWOOMULOIA-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST4 receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 492.55, ALogP 5.52, HBA 5, HBD 1, PSA 64.32, QED 0.29
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: RYJNFZHRIUROTH-MQTGOYKESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction by surface plasmon resonance analysis
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 1598.79
Compound (SMILES): Cc1nc(CN2CCC(OCc3ccc(F)c(F)c3)CC2)c2ccccn12
InChIKey: ICHQZOZDZUGUJC-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 371.43, ALogP 4.1, HBA 4, HBD 0, PSA 29.77, QED 0.68
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2ccsc12
InChIKey: QLKDLZBJSBFRQN-SECBINFHSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Antagonist activity at CCR7 in human CD4 cells by fluorescence based calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.45, ALogP 4.05, HBA 6, HBD 2, PSA 58.04, QED 0.51
Compound (SMILES): CCOC1CN(C2CCN(c3cc(OC)c(Nc4ncc(Br)c(Nc5ccc6nccnc6c5P(C)(C)=O)n4)cc3C)CC2)C1
InChIKey: PMFPCFLSCIWUQO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using TK as substrate incubated for 120 mins in the presence of ATP by HTRF assay
Measurement: IC50 = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 695.6, ALogP 5.92, HBA 11, HBD 2, PSA 117.63, QED 0.19
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CSc3nnc(c4c3CCC3C(CC4)C3COC(=O)NCCOCCOCCOCCNC(=O)OCC3C4CCc5nnn(CC(=O)N6CCCC[C@H]6C6(O)CN(C(=O)c7ccc(F)c(F)c7Nc7ccc(I)cc7F)C6)c5CCC43)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: ULKFOTUQRDIPQX-VKZYZYTJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in HEK2936E cell membrane measured after 16 to 23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 3266.49
Compound (SMILES): O=C(N[C@@H]1CCCN(c2ncnc3[nH]ncc23)C1)[C@H](Nc1cc(Cl)cc(C(F)(F)F)c1)C1CC1
InChIKey: DKCAHMDAWGVHSL-CRAIPNDOSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Binding affinity to human partial length TEC (L341 to D620 residues ) expressed in bacterial expression system assessed dissociation constant by Kinomescan method
Measurement: Kd = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 493.92, ALogP 4, HBA 6, HBD 3, PSA 98.83, QED 0.48
Compound (SMILES): O=P([O-])(OC1=Cc2c(Cl)cccc2Sc2ccccc21)OC1=Cc2c(Cl)cccc2Sc2ccccc21.[Na+]
InChIKey: JFIDCMUEKCPJLL-UHFFFAOYSA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Mus musculus
UniProt: Q8CIM5
Assay: Antagonist activity at mouse GPR84 expressed in HEK293 cells assessed as reduction in 6-OAU induced intracellular calcium response preincubated for 10 mins followed by agonist addition and measured after 1 min by calcium mobilization assay
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 583.45, ALogP 9.75, HBA 5, HBD 1, PSA 55.76, QED 0.24
Compound (SMILES): CCN(CC)CC.O=C1CC(=O)N(c2ccnc(-c3noc(=S)[nH]3)c2)c2ccc3ccccc3c2N1
InChIKey: MTKQIUDYZPMMBH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C serotonin receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 403.42, ALogP 3.95, HBA 6, HBD 2, PSA 104.12, QED 0.39
Compound (SMILES): CCc1cc2ncc(CN3CCN(c4ccc(C(=O)NC)c5nccn45)CC3)cc2[nH]c1=O
InChIKey: JHBYKLGSLRTFEJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) binding to DNA assessed as DNA trapping activity
Measurement: IC50 = 3.58 nM (pChEMBL 8.449999809265137)
Descriptors: MW 445.53, ALogP 1.81, HBA 7, HBD 2, PSA 98.63, QED 0.49
Compound (SMILES): O=c1c2ccccc2sn1Cc1ccco1
InChIKey: SCOBQUKCPDSHPB-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 Main protease using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 peptide as substrate by fluorescence based analysis
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 231.28, ALogP 2.7, HBA 4, HBD 0, PSA 35.14, QED 0.68
Compound (SMILES): COc1ccccc1Cc1nnc(Cc2c[nH]c3ccccc23)n1CCCc1c[nH]cn1
InChIKey: GGWUMADKGYJTJD-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST4 receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 426.52, ALogP 4.31, HBA 5, HBD 2, PSA 84.41, QED 0.37
Compound (SMILES): Cc1ccc(C)c(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2)c1
InChIKey: KAEULNCNLILYLK-NVNXTCNLSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST-fused mouse recombinant CLK1 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 335.36, ALogP 2.97, HBA 5, HBD 2, PSA 71.95, QED 0.83
Compound (SMILES): Cc1nc(CN2CCC(OCc3cccc(C(F)(F)F)c3)CC2)c2ccccn12
InChIKey: BZGSLTDGENGQJF-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 403.45, ALogP 4.84, HBA 4, HBD 0, PSA 29.77, QED 0.61
Compound (SMILES): Cc1cc(=O)n(-c2ccc(N3CCC(Cc4ccc(Cl)c(F)c4)CC3)c(Cl)c2)c(C)n1
InChIKey: QJJAWWTXNFNKHS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.38, ALogP 5.75, HBA 4, HBD 0, PSA 38.13, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(C(=O)OCCO)cs2)cc1
InChIKey: JWJVJGSCIVXURC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 43.2 nM (pChEMBL 7.369999885559082)
Descriptors: MW 343.39, ALogP 0.68, HBA 8, HBD 3, PSA 131.61, QED 0.66
Compound (SMILES): C[C@@H]1N=C(c2ccccc2)c2cc(Br)ccc2NC1=O
InChIKey: GAONFNHSQRTFJA-JTQLQIEISA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha3beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 329.2, ALogP 3.63, HBA 2, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): Cn1ccnc1SCC1CCN(S(=O)(=O)c2ccc3ncsc3c2)CC1
InChIKey: VMYWWZSAUHYHKM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by by Fluo-4AM staining based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.57, ALogP 3.22, HBA 7, HBD 0, PSA 68.09, QED 0.61
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCc1ccc(/C=C/C(=O)NO)cc1)c1nnc(C)n1-2
InChIKey: VXVJYUDHNXUFIO-NWMLYGLHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) incubated for 30 mins by fluorescence based multimode microtiter plate reader assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 575.09, ALogP 5.02, HBA 8, HBD 3, PSA 121.5, QED 0.16
Compound (SMILES): CCS(=O)(=O)n1cc(-c2nc(Nc3cc(C(C)C)c(N4CCC(N5CCN(C)CC5)CC4)cc3OC)ncc2Cl)c2ccccc21
InChIKey: RNMRIHXKYLBYEN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) by ELISA
Measurement: IC50 = 74.3 nM (pChEMBL 7.130000114440918)
Descriptors: MW 666.29, ALogP 6.04, HBA 10, HBD 1, PSA 95.83, QED 0.23
Compound (SMILES): CC(C)S(=O)(=O)N1CCC(NC(=O)NC23CC4CC(Cl)(CC(C2)c2ccccc24)C3)CC1
InChIKey: CDXLDQFDGMGLBD-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19 using 3-cyano-7-ethoxycoumarin as a substrate preincubated for 5 mins followed by substrate addition by fluorescence plate reader analysis
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 480.07, ALogP 4.06, HBA 3, HBD 2, PSA 78.51, QED 0.64
Compound (SMILES): O=C(CNc1ccc(F)cc1)Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1
InChIKey: QVBGPENLPOKABU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Mixed type inhibition of equine serum BuChE assessed as inhibition constant using varying level of butyrylthiocholine iodide as substrate by Lineweaver-Burk plot double reciprocal analysis
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 564.5, ALogP 6.63, HBA 8, HBD 3, PSA 114.2, QED 0.17
Compound (SMILES): COCC(=O)N1CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1
InChIKey: NBMQTQKDSJIHLY-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Mus musculus
UniProt: Q8C6L5
Assay: Inhibition of mouse cGAS
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 313.18, ALogP 3.01, HBA 2, HBD 1, PSA 45.33, QED 0.93
Compound (SMILES): COc1ccn2c(C(C)=O)cc(C(=O)Nc3cc(C(C)O)cc(-c4cnn(C5CC5)c4)c3F)c2c1
InChIKey: KKCORLIQMAQULG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to His6-tagged human BRD2 bromodomain-1 (77 to 194 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by ITC analysis
Measurement: Kd = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 476.51, ALogP 4.79, HBA 7, HBD 2, PSA 97.86, QED 0.37
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@@H]1C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(N)=O)CSCc2ccc(cc2)CSC1(C)C
InChIKey: SAYNLXAIIPDZPE-SIXPOYHZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human MC4R expressed in HEK293 cells by competitive binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1135.43
Compound (SMILES): [SeH]c1ccc2ccccc2c1
InChIKey: IQJJYODJNZMMAY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human CA9 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 207.13
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: MJVWIZCJQXORSJ-DHLYAETASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using Mca-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-Lys(Dnp)-Arg-Arg-NH2 as substrate incubated for 120 mins by fluorescence assay
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 1027.23
Compound (SMILES): COc1cc(OC)cc(N(CCCCCC(=O)NO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: JVXLOTLIPAHCJB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 490.56, ALogP 4.25, HBA 9, HBD 2, PSA 114.63, QED 0.18
Compound (SMILES): Cl.Oc1ccccc1C1NCCc2c1[nH]c1ccc(F)cc21
InChIKey: IGITZBVMXYVLDI-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 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 282.32, ALogP 3.25, HBA 2, HBD 3, PSA 48.05, QED 0.64
Compound (SMILES): N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cc3)n2)cc1
InChIKey: RRSICBYSCIKCEJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Assay: NCEs were screened using in vitro JAK (1, 2 and 3) kinase assay on ADP Glo platform (Promega). Fixed amount of recombinant purified human JAK (25 ng of JAK1 and 10 ng of JAK2 and JAK3 per reaction, from Life Technologies Ltd) were incubated with increasing concentration of NCEs in 1× kinase reaction buffer (40 mM Tris-Cl, pH7.5, 20 mM MgCl2, 0.1 mg/ml BSA and 50 μM DTT). Enzymatic reaction was initiated by adding a substrate cocktail containing 50 μM of ATP (final concentration) and 5 μg for JAK1 and 2.5 μg for JAK2 and JAK3 of polyGln4Tyr1 (Signal Chem) in total 25 μl of reaction in 96 well plate. The reaction was incubated at room temperature for 1 hr.After 1 hr of incubation equal volume (25 μl per reaction) of ADP Glo was added and incubated at room temperature for 40 min.This was followed by addition of kinase detection reagent (50 μl per reaction) and incubation at room temperature for 30 min. Finally, plate was read for luminescence at an integration time of 500 millisecond per well.
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 497.6, ALogP 3.44, HBA 8, HBD 2, PSA 106.41, QED 0.48
Compound (SMILES): C[C@@]1(c2c[nH]c(=O)c(=O)[nH]2)COc2cc(S(C)(=O)=O)ccc2S1
InChIKey: SUHWHWIJEZFURJ-AWEZNQCLSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Mus musculus
UniProt: P18894
Assay: Inhibition of full length mouse DAO transfected with CHO-K1 cells incubated for 30 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 354.41, ALogP 0.87, HBA 6, HBD 2, PSA 109.09, QED 0.77
Compound (SMILES): O=c1[nH]c2ccc(CCCP(=O)(O)O)cc2[nH]c1=O
InChIKey: PVOFYXQGGRGEQO-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13003
Assay: Binding affinity to GluK3 receptor (unknown origin)
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 284.21, ALogP 0.33, HBA 3, HBD 4, PSA 123.25, QED 0.48
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4nccc(Sc5cnc(N6CCC7(CC6)CO[C@@H](C)[C@H]7N)cn5)c4Cl)ncc3F)cc2n1C(C)C
InChIKey: ZDEBEWQYXJZQRS-YVGXBJCXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 PTP domain (unknown origin) using DiFMUP as substrate preincubated for 20 mins followed by substrate addition and measured for 2 hrs by fluorescence based analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 693.23, ALogP 6.73, HBA 12, HBD 2, PSA 132.79, QED 0.19
Compound (SMILES): CC(=O)N[C@@H](Cc1coc2ccccc12)B(O)O
InChIKey: XHUQDXLHUWKSRR-LBPRGKRZSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit in human A549 cells using Suc-LLVY-luciferin substrate preincubated for 2 hrs followed by substrate addition and measured after 30 mins by luminometric analysis
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 247.06
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2[nH]ccc12
InChIKey: KYDHTIRIZUGAKI-SECBINFHSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Antagonist activity at CCR7 in human CD4 cells by fluorescence based calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 350.39, ALogP 3.32, HBA 5, HBD 3, PSA 73.83, QED 0.47
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1C[C@H](CCCCCCCCc2ccccc2)C(=O)NCCC[C@@H](C(N)=O)NC(=O)[C@H]([C@@H](C)OP(=O)(O)O)NC(=O)[C@H](CO)NC1=O
InChIKey: AJJBWPRLFOMJCY-GUJGKPLJSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3 PBD (unknown origin) using 5CF-PLATSpTPKNG-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 951.07, ALogP 0.33, HBA 11, HBD 10, PSA 324.99, QED 0.06
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@@H]1C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(N)=O)C(C)(C)SCc2ccccc2CSC1(C)C
InChIKey: ZJJPWQKDIADBFI-NZBWMEQUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human MC4R expressed in HEK293 cells by competitive binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1163.49
Compound (SMILES): O=C(O)COc1ccc(COc2cccc(-c3nc4ccccc4s3)c2)cc1F
InChIKey: ZWDWLYXUHHCRID-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta measured by dual luciferase reporter gene assay
Measurement: EC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 409.44, ALogP 5.14, HBA 5, HBD 1, PSA 68.65, QED 0.46
Compound (SMILES): O=c1[nH]cc([C@@H]2COc3cc(C(F)F)ccc3S2)[nH]c1=O
InChIKey: QAQPSFWATMQNDW-JTQLQIEISA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Mus musculus
UniProt: P18894
Assay: Inhibition of full length mouse DAO transfected with CHO-K1 cells incubated for 30 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 312.3, ALogP 2.23, HBA 4, HBD 2, PSA 74.95, QED 0.83
Compound (SMILES): O=c1[nH]cc([C@@H]2COc3cc(Cl)ccc3S2)[nH]c1=O
InChIKey: GYTAKZVZFUMGBD-JTQLQIEISA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Mus musculus
UniProt: P18894
Assay: Inhibition of full length mouse DAO transfected with CHO-K1 cells incubated for 30 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 296.73, ALogP 1.94, HBA 4, HBD 2, PSA 74.95, QED 0.79
Compound (SMILES): O=C1OC(c2ccccc2C(F)(F)F)C(c2ccc3ccccc3n2)=C1O
InChIKey: UCEGCTFECGIFEK-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis ptpB
Measurement: IC50 = 31100 nM (pChEMBL 4.510000228881836)
Descriptors: MW 371.31, ALogP 4.82, HBA 4, HBD 1, PSA 59.42, QED 0.66
Compound (SMILES): CCN(CCCCCCn1nc(-c2cc([N+](=O)[O-])ccc2O)ccc1=O)Cc1ccccc1OC
InChIKey: RRTCTVVIGOYJSW-UHFFFAOYSA-N
Target: Acetylcholine receptor subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q04844
Assay: Inhibition of human AChE by Ellman's method
Measurement: IC50 = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 480.57, ALogP 4.62, HBA 8, HBD 1, PSA 110.73, QED 0.22
Compound (SMILES): CN1CCN(c2ccc(NC3=N/C(=C\c4ccc5c(c4)OCO5)C(=O)N3)cc2)CC1
InChIKey: JKXDWZBWZQHPCO-PDGQHHTCSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells using S6 peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 405.46, ALogP 2.11, HBA 7, HBD 2, PSA 78.43, QED 0.76
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCC(C)C)cc1
InChIKey: GIAJXBVCANDIRN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every 30 sec for 3 mins by DTNB-based UV analysis
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 534.75, ALogP 7.21, HBA 5, HBD 1, PSA 76.46, QED 0.21
Compound (SMILES): COc1cc(CCc2cc(-c3nc4cc(F)c(N5C[C@@H](C)O[C@@H](C)C5)cc4[nH]3)n[nH]2)cc(OC)c1
InChIKey: QUDUPSBANJZEIW-IYBDPMFKSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of recombinant human N-terminal GST-tagged FGFR3 (436 to 806 residues) expressed in baculovirus expression system using IGF-1Rtide peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hrs in the presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 38.98 nM (pChEMBL 7.409999847412109)
Descriptors: MW 479.56, ALogP 4.51, HBA 6, HBD 2, PSA 88.29, QED 0.41
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(S(N)(=O)=O)cc2)ccc1O
InChIKey: SRWLNTADTJCVRS-RQZCQDPDSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human CA12 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 349.37, ALogP 0.81, HBA 6, HBD 3, PSA 131.08, QED 0.54
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCCCCCC(=O)NO)c4)nc3c2)c1
InChIKey: WWGLOQFMJUZFTJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 575.71, ALogP 5.1, HBA 10, HBD 3, PSA 126.66, QED 0.09
Compound (SMILES): O=C(OCc1ccccc1)N1CCCCC1c1cccc(N2CCN(C3CCCC3)CC2)c1
InChIKey: XKWSAMLCSOYOCS-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor/TMEM97 transfected in human HEK293T cells assessed as inhibition constant in presence of (+)-pentazocine by radioligand competition binding assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 447.62, ALogP 5.62, HBA 4, HBD 0, PSA 36.02, QED 0.6
Compound (SMILES): CS(C)(=O)=Nc1ccc(-c2ccc(-c3nc4cc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3F)cc2)cc1
InChIKey: UJKFAWYLLUUCPQ-FKDDUOCFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 523.59, ALogP 4.3, HBA 7, HBD 2, PSA 106.03, QED 0.4
Compound (SMILES): O=c1n(Cc2ccc(CN3CCN(c4ccc(Cl)cc4)CC3)cc2)nc2ccccn12
InChIKey: FEBUIPJWEZWCKO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human full length 5HT6R expressed in HEK293 cells by radioligand binding assay
Measurement: Ki = 2144 nM (pChEMBL 5.670000076293945)
Descriptors: MW 433.94, ALogP 3.52, HBA 6, HBD 0, PSA 45.78, QED 0.48
Compound (SMILES): Cc1ccc(O)c(C2NCCc3c2[nH]c2ccc(F)cc32)c1.Cl
InChIKey: PBIUFAJESDMWSQ-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 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 296.35, ALogP 3.56, HBA 2, HBD 3, PSA 48.05, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)NC2=O
InChIKey: PSMRBBKXSFUJFX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 497.47, ALogP 4.96, HBA 5, HBD 2, PSA 89.55, QED 0.53
Compound (SMILES): C=C(c1ccccc1)[C@@]12CC[C@H](NS(N)(=O)=O)C1CC(CCCCCCCCCC(=O)O)=C2c1ccccc1
InChIKey: SLIDCWKPFMEUQP-UHOGFZFASA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Binding affinity to N-terminal 6-His tagged human LRH-1 LBD (299 to 541 residues) expressed in Escherichia coli BL21-(DE3) assessed as dissociation constant of PGC-1alpha using FAM-labeled +H3N-EAEEPSLLKKLLLAPANTQ-CO2- peptide as substrate incubated overnight followed by substrate addition incubated for overnight by fluorescence polarization assay (Rvb = 1300 nM)
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 550.77, ALogP 6.71, HBA 3, HBD 3, PSA 109.49, QED 0.21
Compound (SMILES): N[C@@H](CCc1ccc2[nH]c(=O)c(=O)[nH]c2c1)C(=O)O
InChIKey: HOBORVHHDCBXLX-ZETCQYMHSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13003
Assay: Binding affinity to GluK3 receptor (unknown origin)
Measurement: Ki = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 263.25, ALogP -0.44, HBA 4, HBD 4, PSA 129.04, QED 0.56
Compound (SMILES): COC(=O)N1CCC2(CC1)C[C@H](Nc1ncnc3c1nnn3[C@@H]1C[C@@H](COS(N)(=O)=O)[C@@H](O)C1)c1ccccc12
InChIKey: FRCOPIZAOPFHPW-JSJNYSNDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG channel
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 572.65, ALogP 1.41, HBA 12, HBD 3, PSA 187.68, QED 0.39
Compound (SMILES): COc1cc(OC)c(Cl)c(CCc2cc(-c3nc4ccc(CN5CCN(C)CC5)cc4[nH]3)n[nH]2)c1Cl
InChIKey: HUVVCRLMPWOMJX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant N-terminal GST-tagged human KDR (790 to 1356 residues) expressed in baculovirus expression system using IGF-1Rtide peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hrs in the presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 43.16 nM (pChEMBL 7.369999885559082)
Descriptors: MW 529.47, ALogP 4.81, HBA 6, HBD 2, PSA 82.3, QED 0.34
Compound (SMILES): CC(C)ON([C@@H](CCNC(=O)OCc1ccccc1)C(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: PKVXJRTWUNPBJP-VWLOTQADSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP-7 (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 541.63, ALogP 3.87, HBA 7, HBD 3, PSA 134.27, QED 0.23
Compound (SMILES): N[C@H]1CC[C@H](CNC2CC2c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)CC1
InChIKey: UQTJJAFBRJMIQI-HCGXYVQGSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI insect cells using luminogenic MAO substrate incubated for 1 hr by luciferin-based luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.6, ALogP 3.4, HBA 4, HBD 2, PSA 75.43, QED 0.74
Compound (SMILES): O=C(O)c1ccc(OCc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2cc[nH]c2)cc1F
InChIKey: WKGLEAWUJDYKCF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of Alexa flour647-labeled MRL-871 from RORgammat LBD (265 to 507 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells by TR-FRET assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 480.8, ALogP 6.43, HBA 4, HBD 2, PSA 88.35, QED 0.31
Compound (SMILES): COc1ccc2nc(-c3ccc(OC)c(OC)c3)cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c2c1
InChIKey: OWQHCSSMKKBWPH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 75.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 493.54, ALogP 3.83, HBA 7, HBD 2, PSA 129.84, QED 0.4