lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)C1CCCN(c2ccc(N3CCC[C@@H](NC(=O)Nc4ccc(C(F)(F)F)cc4)C3=O)cc2)C1
InChIKey: FBPSXZPGOQPSJP-OZAIVSQSSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: cAMP Assay: FPR2 and FPR1 Cyclic Adenosine Monophosphate (cAMP) Assays. A mixture of forskolin (5 μM final for FPR2 or 10 μM final for FPR1) and IBMX (200 μM final) were added to 384-well Proxiplates (Perkin-Elmer) pre-dotted with test compounds in DMSO (1% final) at final concentrations in the range of 1.7 nM to 100 μM. Chinese Hamster Ovary cells (CHO) overexpressing human FPR1 or human FPR2 receptors were cultured in F-12 (Ham's) medium supplemented with 10% qualified FBS, 250 μg/ml zeocin and 300 μg/ml hygromycin (Life Technologies). Reactions were initiated by adding 2,000 human FPR2 cells per well or 4,000 human FPR1 cells per well in Dulbecco's PBS (with calcium and magnesium) (Life Technologies) supplemented with 0.1% BSA (Perkin-Elmer). The reaction mixtures were incubated for 30 min at room temperature. The level of intracellular cAMP was determined using the HTRF HiRange cAMP assay reagent kit (Cisbio) according to manufacturer's instruction. Solutions of cryptate conjugated anti-cAMP and d2 flurorophore-labelled cAMP were made in a supplied lysis buffer separately. Upon completion of the reaction, the cells were lysed with equal volume of the d2-cAMP solution and anti-cAMP solution. After a 1-h room temperature incubation, time-resolved fluorescence intensity was measured using the Envision (Perkin-Elmer) at 400 nm excitation and dual emission at 590 nm and 665 nm.
Measurement: EC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 503.57, ALogP 4.55, HBA 4, HBD 2, PSA 67.92, QED 0.63
Compound (SMILES): CCCCNc1nc(N)nc2ncn(Cc3ccc(CN4CCNCC4)cc3OC)c12
InChIKey: SMQNRRVXUZUCLE-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-blue TLR cells measured for 18 to 19 hrs by SEAP reporter gene based assay
Measurement: EC50 = 169.3 nM (pChEMBL 6.769999980926514)
Descriptors: MW 424.55, ALogP 2.08, HBA 9, HBD 3, PSA 106.15, QED 0.45
Compound (SMILES): COc1ccc2c(c1)c[n+](C(CO)CO)c1ccc(F)cc21.[Br-]
InChIKey: NMJULLOEAOPHIL-UHFFFAOYSA-M
Target: Protein phosphatase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P35813
Assay: Inhibition of recombinant human PPM1A using pNPP as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by absorbance based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 302.32, ALogP 1.95, HBA 3, HBD 2, PSA 53.57, QED 0.57
Compound (SMILES): N#C[C@H](CCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)C1CCOCC1
InChIKey: REAMMKXQAIPRGQ-GOTSBHOMSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant Cathepsin S (unknown origin) expressed in Escherichia coli using Z-Val-Val-Arg-AMC as substrate by fluorescence based assay
Measurement: Ki = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 425.57, ALogP 3.51, HBA 4, HBD 2, PSA 91.22, QED 0.63
Compound (SMILES): CC1(C)CCCNCC1.Cl
InChIKey: BTBSPFCBWNCQRH-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus
UniProt: P06821
Assay: Inhibition of wild type influenza A virus matrix protein 2 expressed in Xenopus laevis oocytes by two-electrode patch clamp assay
Measurement: IC50 = 26100 nM (pChEMBL 4.579999923706055)
Descriptors: MW 127.23, ALogP 1.79, HBA 1, HBD 1, PSA 12.03, QED 0.52
Compound (SMILES): CCOc1ccc(C[C@@H](NC(=O)CC)C(=O)N[C@@H](Cc2ccc(C)cc2)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C)cc1
InChIKey: LWSFQSSYKAVKIE-SCYSVOPUSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of conivaptan-red fluorescent probe from SNAP-tagged human vasopressin V2 receptor expressed in HEK293 cells assessed as inhibition constant measured every 1 min for 1 hr by HTRF assay
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1133.37
Compound (SMILES): Nc1nc2cc(CC[C@H]3C[C@@H](Nc4ncncc4C(=O)c4cscn4)[C@H](O)[C@@H]3O)ccc2cc1Br
InChIKey: QBDFTMRMSDMVSB-AVYAGANSSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity (unknown origin) using histone H4/SAM as substrate incubated for 80 mins by AlphaLISA assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 555.46, ALogP 3.21, HBA 10, HBD 4, PSA 147.14, QED 0.25
Compound (SMILES): Cc1c(F)cncc1C1COc2c(cccc2C(N)=O)O1
InChIKey: ILZIIUPZMDHEEE-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition Assay: Assays are performed in 96-well format in a final volume of 60 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additionally, 2 μM of corticosterone and 50 units of CYP11B2 activity. Reactions are started by the addition of NADPH to 1 mM and allowed to proceed for 90 minutes at 37° C. Reactions are terminated by the addition of 60 μL of MeCN containing an internal standard for mass spectrometry. One hundred microliters are then transferred to a glass filter plate and centrifuged at 570×g for 5 minutes and the filtrate is collected. Reaction product aldosterone is quantified by mass spectrometry. To determine the assay blank value (0% activity), NADPH is omitted from some reactions.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 288.28, ALogP 2.14, HBA 4, HBD 1, PSA 74.44, QED 0.92
Compound (SMILES): Cc1ccc(C(C)C)c(O)c1/C=N/N=C1/SC(CC(=O)O)C(=O)N1c1cccc2ccccc12
InChIKey: YFZQQBMUCPICOL-XRVWYUAESA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of N-terminal GST-tagged full length human PIM2 (1 to 311 residues) expressed in baculovirus expression system using S6K2 peptide as substrate at 1 uM in presence of ATP by Mobility shift assay
Measurement: IC50 = 1743 nM (pChEMBL 5.760000228881836)
Descriptors: MW 475.57, ALogP 5.29, HBA 6, HBD 2, PSA 102.56, QED 0.37
Compound (SMILES): CCOC(=O)C[S+]([O-])c1ccc(C(=O)N2CCN(c3cc(Cl)ccn3)[C@@H](C)[C@@H]2C)cc1Cl
InChIKey: UMNOGQWKPKWVNN-PIGCSEJVSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL overexpressing HEK293T using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured every 5 mins for 60 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 498.43, ALogP 3.8, HBA 6, HBD 0, PSA 85.8, QED 0.45
Compound (SMILES): CCCCC#Cc1nc2c(N)nc(-c3cccs3)nc2n1[C@@H]1SC[C@@H](O)[C@H]1O
InChIKey: NUOPIJOVCGUYBH-PRIMNGNOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand R-PIA from human adenosine A1 receptor expressed in CHO cell membrane incubated for 30 mins by microplate beta scintillation counting analysis
Measurement: Ki = 697 nM (pChEMBL 6.159999847412109)
Descriptors: MW 415.54, ALogP 2.65, HBA 9, HBD 3, PSA 110.08, QED 0.44
Compound (SMILES): Cc1cc(F)c(C(=O)Nc2cccc(-c3nnc4n3[C@H](C)CC4)n2)cc1-n1cnc(C2CC2)c1
InChIKey: YUFPSBJEZFBQQK-OAHLLOKOSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: ASK1 Enzymatic Test: In this test, the fluorescence-resonance energy transfer (TR-FRET) method was used to determine the inhibition effect of the test compounds on ASK1 kinase activity, and the half maximal inhibitory concentration IC50 of the compounds on ASK1 kinase activity was obtained.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 457.51, ALogP 4.61, HBA 7, HBD 1, PSA 90.52, QED 0.47
Compound (SMILES): O=C(O)c1c(Cl)cccc1Nc1cccc(Cl)c1-c1ccccc1
InChIKey: ROGDVBDDECNNFE-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Binding affinity to N-terminal 6His-tagged full length FABP4 (unknown origin) expressed in Escherichia coli ER2566 assessed as dissociation constant by isothermal titration calorimetric analysis
Measurement: Kd = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 358.22, ALogP 6.1, HBA 2, HBD 2, PSA 49.33, QED 0.59
Compound (SMILES): Cc1cccc(-n2nc(C(C)n3nc(C)c4c(N)ncnc43)c3ccc(Cl)cc32)c1
InChIKey: RQEKKKFDTVHHAN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate measured after 1 hrs in presence of by ADP-Glo Kinase assay
Measurement: IC50 = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 417.9, ALogP 4.63, HBA 7, HBD 1, PSA 87.44, QED 0.46
Compound (SMILES): CCOC(=O)C[S+]([O-])c1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1[N+](=O)[O-]
InChIKey: UYNSDCNLZGFLQI-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL overexpressing HEK293T using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured every 5 mins for 60 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 479.94, ALogP 2.88, HBA 7, HBD 0, PSA 116.05, QED 0.26
Compound (SMILES): C[C@@H](COCCC(=O)N1CCN(c2ncc(C(=O)NCCCC(=O)NO)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: AHFIJSMVRKYVAD-HNNXBMFYSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of N-terminal FLAG tagged human PARP7 (400 to 657 residues) preincubated for 10 mins followed by PARP substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 599.57, ALogP 0.15, HBA 11, HBD 5, PSA 194.77, QED 0.12
Compound (SMILES): Cn1cc(C(=O)O)c2ccc(N3CC4(CC(COCc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)C4)C3)cc21
InChIKey: NQMWCJJCQCSZTI-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD using SRCI coactivator peptide by Alphascreen assay
Measurement: EC50 = 636.6 nM (pChEMBL 6.199999809265137)
Descriptors: MW 566.49, ALogP 7.15, HBA 6, HBD 1, PSA 80.73, QED 0.24
Compound (SMILES): Cc1cc(F)c(C(=O)Nc2cccc(-c3nnc4ncncn34)n2)cc1-n1cnc(C2CC2)c1
InChIKey: VQZUAFNKVOTHDH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin) incubated for 0.5 to 5 hrs by TR-FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 455.46, ALogP 3.34, HBA 9, HBD 1, PSA 115.78, QED 0.43
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2cc(=O)oc3cc(OCc4ccc(S(N)(=O)=O)cc4)ccc23)CC1
InChIKey: BHHNMIWMYJBSGM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 9118 nM (pChEMBL 5.039999961853027)
Descriptors: MW 515.59, ALogP 3.08, HBA 8, HBD 1, PSA 132.38, QED 0.51
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)NC(=S)NC1c1ccc(S(N)(=O)=O)cc1
InChIKey: IJVADXDMSROAMM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 643 nM (pChEMBL 6.190000057220459)
Descriptors: MW 417.51, ALogP 1.83, HBA 5, HBD 3, PSA 110.52, QED 0.5
Compound (SMILES): CCCc1cc(=O)[nH]c(SC(C)C(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)n1
InChIKey: ZMMUWRBLCRJJFS-UHFFFAOYSA-N
Target: NAD-dependent protein lipoamidase sirtuin-4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6E7
Assay: Inhibition of N-terminal His-tagged recombinant human Sirt4 (25 to 314 residues) expressed in Escherichia coli CodonPlus(DE3) cells using Fluo-HMG-Lys as substrate preincubated for 20 mins followed by NAM addition and measured after 45 mins in presence of NAD+ by fluorescence based assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 509.59, ALogP 3.04, HBA 10, HBD 2, PSA 165.02, QED 0.19
Compound (SMILES): Cl.N#Cc1cccc(-n2cc(CN[C@@H]3C[C@H]3c3ccc(F)c(F)c3)nn2)c1
InChIKey: QKUUQTQAJLZNTI-ZKKBRJJYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 assessed as fluorescent intensity using Bio-H3Kme1 as substrate measured after 1 hr by HTRF assay
Measurement: IC50 = 66.46 nM (pChEMBL 7.179999828338623)
Descriptors: MW 351.36, ALogP 3.06, HBA 5, HBD 1, PSA 66.53, QED 0.77
Compound (SMILES): COc1ccc(-n2cc(COc3ccc4c(c3C(C)C)CC[C@H]3C(C)(C)CCC[C@]43C)nn2)cc1
InChIKey: ZVGLGVYQKLEKJY-BHBYDHKZSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99755
Assay: Inhibition of recombinant human PIP5K1alpha expressed in Escherichia coli BL21 (DE3) using phosphatidylinositol-4-phosphate as substrate preincubated for 10 mins followed by substrate and ATP addition and further incubated under dark condition with constant shaking for 30 mins by capillary electrophoresis
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 473.66, ALogP 7.01, HBA 5, HBD 0, PSA 49.17, QED 0.39
Compound (SMILES): Cc1cccc(C)c1N1CCC(n2c(=O)n(Cc3ccccc3Cl)c3ccccc32)CC1
InChIKey: BYZSYHKGKYAEHQ-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at recombinant human ProLink-tagged C5aR1 expressed in CHO-K1 cells assessed as reduction in hC5a stimulated beta-arrestin-2 recruitment by DISCO assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 445.99, ALogP 5.96, HBA 4, HBD 0, PSA 30.17, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)C2(c3ccccc3C(C)C)CN(C)C2)c(OC(F)F)n1
InChIKey: PIYBVCKSFNVOEM-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPAR1 in Tango EDG2-bla U2OS human cells assessed as LPA-induced beta-arrestin-2 recruitment pretreated with compound for 30 mins followed by LPA-induction and measured after 16 hrs by FRET assay
Measurement: IC50 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 389.45, ALogP 3.94, HBA 4, HBD 1, PSA 54.46, QED 0.81
Compound (SMILES): c1cc(-c2ccc3nc(N4CCOCC4)ncc3c2)nc(Nc2cnn(C3CCNCC3)c2)n1
InChIKey: KAEJBHCXBMUJRI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Inhibition of STK17A (unknown origin) in presence of ATP
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 457.54, ALogP 2.79, HBA 10, HBD 2, PSA 105.91, QED 0.47
Compound (SMILES): C#CCN1C(=O)[C@@H](C)N(CC2CC2)c2nc(Nc3cc(F)c(O)c(F)c3)ncc21
InChIKey: VCABIQKTZQAYKL-LLVKDONJSA-N
Target: Serine/threonine-protein kinase VRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99986
Assay: Inhibition of human VRK1 (3 to 364 residues) expressed in Escherichia coli BL21 (DE3)-R3 cells assessed as inhibition constant using human histone H3 peptide as substrate preincubated for 30 mins followed by substrate and ATP addition incubated for 60 mins by Cheng-Prusoff equation based TR-FRET assay
Measurement: Ki = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 399.4, ALogP 2.79, HBA 6, HBD 2, PSA 81.59, QED 0.59
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(C2=CCC(N3CCCC3c3ccccc3C3CC3)CC2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: OPUFHZYGWVTYBG-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 816.98, ALogP 8.87, HBA 10, HBD 3, PSA 168.79, QED 0.08
Compound (SMILES): Nc1ccc2ccc(CC[C@H]3C[C@@H](Nc4ncncc4C(=O)c4ccsc4)[C@H](O)[C@@H]3O)cc2n1
InChIKey: IIOGKFIUFVDNDH-BTECGJQVSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity (unknown origin) using histone H4/SAM as substrate incubated for 80 mins by AlphaLISA assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 475.57, ALogP 3.05, HBA 9, HBD 4, PSA 134.25, QED 0.3
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1cc(F)ccc1F)NC2(C)C
InChIKey: OSGWRGZYIKPDHK-AXAPSJFSSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of epibatidine-induced receptor activation at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as reduction in calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 277.36, ALogP 4.36, HBA 1, HBD 1, PSA 12.03, QED 0.75
Compound (SMILES): Cn1cc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CC2(CC4)CCN(C(=O)CO)C2)cn1
InChIKey: ZUZFXYCXEXGKRG-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS in human THP1-Dual cells preincubated for 1 hr followed by cGAMP addition and measured after 24 hrs by luminescence based QUANTI-Luc assay
Measurement: IC50 = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 433.34, ALogP 3.57, HBA 4, HBD 2, PSA 74.15, QED 0.65
Compound (SMILES): CCOc1ccc(C[C@@H](NC(=O)CC)C(=O)N[C@@H](Cc2ccc(C(C)(C)C)cc2)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C)cc1
InChIKey: FCOAMZLZNNIEQC-USPPITPNSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of conivaptan-red fluorescent probe from SNAP-tagged human vasopressin V2 receptor expressed in HEK293 cells assessed as inhibition constant measured every 1 min for 1 hr by HTRF assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 1175.45
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(C(=O)Nc3nnc(SCc4cccc([N+](=O)[O-])c4)s3)cc2)S1
InChIKey: KTJYLHNEYUKPGP-OQLLNIDSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using DiFMUP as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 499.56, ALogP 4.31, HBA 10, HBD 2, PSA 144.19, QED 0.16
Compound (SMILES): NS(=O)(=O)c1c(C[C@H]2CC[C@H](N)CC2)ccc(-c2ccc(C3CNC3)cc2)c1-c1nn[nH]n1
InChIKey: NEDGPOIKDLKKSZ-QUWSVYMGSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Class B Enzyme Assay: The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate consisting of a cephalosporin core linking 7-hydroxycoumarin to fluorescein (CCF2-FA). The enzyme (NDM-1, IMP-1 or VIM-1) and the substrate were diluted in 100 mM KH2PO4 buffer (pH 7) containing 0.005% Tween-20 and 10 μM ZnSO4. In the assay, the final concentration of enzyme was 1 pM, 2 pM and 30 pM for NDM-1, IMP-1 and VIM-1, respectively, and the final concentration of CCF2-FA was 1.25 μM. The test inhibitor was dissolved in dimethylsulfoxide and diluted 1:50 in the assay, resulting in a final concentration range of 20 uM to 0.00063 uM. In a 384-well microplate, the test inhibitor was incubated with the metallo-β-lactamase enzyme and the substrate for 2 hours at 25° C. Fluorescence at 460 nm following excitation at 405 nm was measured. The IC50 value was determined from semi-logarithmic plots of enzyme inhibition versus inhibitor concentration, with a curve generated using a 4-parameter fit.
Measurement: IC50 = 4.34 nM (pChEMBL 8.359999656677246)
Descriptors: MW 467.6, ALogP 1.93, HBA 7, HBD 4, PSA 152.67, QED 0.43
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCCOc2ccccc2CN3)CCNC1
InChIKey: TYZYGROMFZZJSB-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 449.6, ALogP 4.2, HBA 8, HBD 3, PSA 88.4, QED 0.51
Compound (SMILES): CC(=O)N[C@H]1CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@@H]2NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC/C=C\CC[C@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC2=O)C(=O)NCC(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@H](C(N)=O)CSCCC3=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: ALSZGCMPATUEIC-IHKJWWQKSA-N
Target: Thymic stromal lymphopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: Q969D9
Assay: Binding affinity to TEV cleavable N-terminal 6xHN/ C-terminal Avi-tagged biotinylated human TSLP (29 to 159 residues) transfected in human Expi293F cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 1705.94
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)NCC(=O)N1CCCC1CCN
InChIKey: PTWAMJRFMLXZPR-IDCGIGBZSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3/N-terminal FAM-tagged human BCL9 (350 to 375 residues) protein-protein interaction incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 670.86, ALogP 4.03, HBA 7, HBD 4, PSA 148.92, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC1CCN(CC2CCCCC2)C1=O)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: PPUBNLAIJOZWSC-UZVDJONISA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full length N-terminal his6-tagged SARS-CoV-2 3CL protease using FAM-SAVLQ as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 506.64, ALogP 1.77, HBA 6, HBD 3, PSA 133.91, QED 0.35
Compound (SMILES): OCCn1c(C2CCCCC2)nc2c(Nc3ccc(Cl)c(Cl)c3)nc3ccccc3c21
InChIKey: UOYJJCUKKXZOJW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 0.1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 455.39, ALogP 6.67, HBA 5, HBD 2, PSA 62.97, QED 0.35
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)c2cccnc2N2CCCCC2)c1
InChIKey: BYLFSWLLQSPZNL-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of recombinant human Nav1.8 expressed in HEK293 cells by whole cell patch clamp method
Measurement: EC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 360.44, ALogP 1.97, HBA 5, HBD 2, PSA 105.39, QED 0.87
Compound (SMILES): COc1ccc(NC(=O)c2sc3nc(-c4ccc(OC)c(OC)c4)cc(-c4ccc(O)c(O)c4)c3c2N)cc1
InChIKey: VAJLFKLQMSBMBP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using KKRNRTLTK as substrate in presence of [gamma-33P]-ATP by hotspot kinase assay
Measurement: IC50 = 12160 nM (pChEMBL 4.920000076293945)
Descriptors: MW 543.6, ALogP 5.9, HBA 9, HBD 4, PSA 136.16, QED 0.19
Compound (SMILES): CC(C)Oc1cc(C(=O)Cn2ccnc2)ccc1-n1c(CN2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O
InChIKey: JFJZEHYCSYWMOY-UHFFFAOYSA-N
Target: Cystine/glutamate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPY5
Assay: Inhibition of Xc- in human HT-1080 cells assessed as decrease in glutamate release incubated for 2 hrs by Amplex red assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 655.16, ALogP 4.63, HBA 10, HBD 0, PSA 111.79, QED 0.19
Compound (SMILES): CCOC(=O)C1CCC(N2CCOC(c3ccccc3OC)c3cc(Cl)ccc3N(CC(C)(C)C)C(=O)CC2=O)CC1
InChIKey: MUCIKEBGJHYZHX-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes using [3H] farnesyl pyrophosphate as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by liquid scintillation counter analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 599.17, ALogP 6.19, HBA 6, HBD 0, PSA 85.38, QED 0.29
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)c1cn(CCCCCF)c2ccccc12)C(=O)OC
InChIKey: USRIDQGNNQPOHX-KXBFYZLASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor stably transfected in AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 376.47, ALogP 4.1, HBA 4, HBD 1, PSA 60.33, QED 0.5
Compound (SMILES): C=CC(=O)NCc1ccc(-c2ccc3[nH]nc(CN(C)CCN)c3c2)cc1
InChIKey: DHWSJENCWNWHEW-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin)
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 363.47, ALogP 2.42, HBA 4, HBD 3, PSA 87.04, QED 0.54
Compound (SMILES): C[C@](O)(CN1CCN(c2ccc(C#N)cc2)C(=O)C1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: IGBNXMGIRABQBP-QFIPXVFZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCaP cells assessed as reduction in R1881-induced AR transcriptional activity preincubated for 60 mins followed by R1881 addition and measured after 24 hrs by Steady-Glo reagent based luciferase assay
Measurement: IC50 = 1641 nM (pChEMBL 5.789999961853027)
Descriptors: MW 471.44, ALogP 2.49, HBA 6, HBD 2, PSA 120.46, QED 0.69
Compound (SMILES): CCCN(CCc1ccc(O)cc1)Cc1ccc(OCc2ccccc2)cc1
InChIKey: YMQIIHDPGYQULF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 1 mins by spectrophotometric Ellman's method
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 375.51, ALogP 5.43, HBA 3, HBD 1, PSA 32.7, QED 0.51
Compound (SMILES): O=C1C[C@H]2CC[C@H](CC2)NC(=O)COc2c(Cl)cccc2COc2ccc(cc2)CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](c2ccccc2)N1
InChIKey: FQCFSUXCCRFCCI-ZXWNTURISA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (172-327) (unknown origin) using BIOTIN-AHXGQVGRQLAIIGDDINR-amide peptide by TR-FRET based BAK peptide displacement assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 737.3, ALogP 5.62, HBA 6, HBD 4, PSA 134.86, QED 0.22
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CCNCC1)CCCCCCOc1ccccc1CN3
InChIKey: SCEXYAFUDMYBSF-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: Ki = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 477.66, ALogP 4.62, HBA 8, HBD 2, PSA 79.61, QED 0.57
Compound (SMILES): CN1C(=O)[C@H](Cc2ccccc2)N(C(=O)CNC(=O)c2cccs2)CC2(CC2)COc2c(Cl)cccc2CN1C#N
InChIKey: SRGFYQWIBWQNRP-DEOSSOPVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate preincubated for 5 mins followed by enzyme addition and measured after 60 mins by fluorometric assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 592.12, ALogP 4.1, HBA 7, HBD 1, PSA 105.98, QED 0.45
Compound (SMILES): Cn1cc(Cl)c2cccc(NS(=O)(=O)c3cnn(CCN)c3)c21
InChIKey: ITPOLHVNEJMBRK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant C-terminal truncated human SHP2 (1 to 530 residues) using 6,8-difluoro-4-methylumbelliferyl phosphate as substrate and H2N-LN(pY)IDLDLV-(PEG)8-LST(pY)ASINFQK-amide as activating peptide preincubated for 30 mins followed by substrate addition and measured over 30 mins by fluorescence based analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 353.84, ALogP 1.79, HBA 6, HBD 2, PSA 94.94, QED 0.73
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)C2CC(O)CN2C(=O)C(NC(=O)CCCCCCCCCCn2cc(COc3cc4ncnc(Nc5ccc(F)c(Cl)c5)c4cc3NC(=O)/C=C/CN3CCCCC3)nn2)C(C)(C)C)cc1
InChIKey: RBUUUIFZYMVDPT-FBMGVBCBSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR in human A549 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 1133.84
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCNCc1c(OC)cc(OCc2cccc(-c3ccccc3)c2C)cc1OC
InChIKey: SRWAGSNKUFDMAT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (cytoplasmic domain from 669 to 1210) (unknown origin) using Tk-peptide substrate pretreated for 10 mins followed by substrate addition incubated for 20 mins by homogeneous time-resolved fluorescence (HTRF) assay
Measurement: IC50 = 75.1 nM (pChEMBL 7.119999885559082)
Descriptors: MW 737.27, ALogP 9.69, HBA 9, HBD 2, PSA 95.99, QED 0.09
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cccc3sccc23)nc2c1ccn2S(C)(=O)=O
InChIKey: VWAMTLHMVVLQPN-CYBMUJFWSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Inhibition of ATR/ATRIP (unknown origin) using 5-FAM-AK-17 as substrate preincubated with compound for 10 mins followed by ATP addition and measured after 240 mins by mobility shift assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 428.54, ALogP 3.35, HBA 8, HBD 0, PSA 77.32, QED 0.5
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(-n2cc(C)cn2)n1
InChIKey: KGVOMXZSGVZVQO-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 (215 to 647 residues) using polyornithine/tyrosine (4:1) as substrate incubated for 5 mins in presence of ATP by micro beta plate reader analysis
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 522.62, ALogP 3.15, HBA 11, HBD 1, PSA 101.93, QED 0.33
Compound (SMILES): Cn1cnc(Cn2c(=O)nc(Nc3cc4sc(N)nc4cc3Cl)n(Cc3cc(F)c(F)c(Cl)c3)c2=O)n1
InChIKey: BBPAZJBYZLACQU-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLp by mass spectrometry
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 566.38, ALogP 3.15, HBA 12, HBD 2, PSA 138.54, QED 0.3
Compound (SMILES): CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(C#Cc4cccc(C(=O)O)c4)c3c2)c1
InChIKey: BFQKDTLTXWXXTD-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin) incubated for 10 mins in presence of ATP
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 438.49, ALogP 4.71, HBA 4, HBD 3, PSA 107.97, QED 0.39
Compound (SMILES): O=C(COc1ccccc1P(=O)(O)O)NCCc1ccccc1
InChIKey: FRNXSTXSXYWTDK-UHFFFAOYSA-N
Target: 14-3-3 protein beta/alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P31946
Assay: Inhibition of human full length 14-3-3beta expressed in Escherichia coli BL21 (DE3) by fluorescence based analysis
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 335.3, ALogP 1.23, HBA 3, HBD 3, PSA 95.86, QED 0.66
Compound (SMILES): COc1cccc(F)c1-c1cc(C)ncc1C(=O)Nc1nnc(OC2CC3(CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)C2)s1
InChIKey: HAPOOFIMDZHEQI-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of DNA polymerase theta (unknown origin) ATPase activity incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 79.3 nM (pChEMBL 7.099999904632568)
Descriptors: MW 763.83, ALogP 6.74, HBA 10, HBD 2, PSA 152.29, QED 0.16
Compound (SMILES): CN(CC1CCCCC1)c1ncnc2[nH]c(-c3ccccc3)cc12
InChIKey: ZAJAZYORDWHLEY-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using EEEIYGEFE as substrate in presence of ATP by Z-LYTE based FRET assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 320.44, ALogP 4.64, HBA 3, HBD 1, PSA 44.81, QED 0.76
Compound (SMILES): C[C@@H]1Cc2c(n(C)c3ccccc23)[C@@H](c2cnc(N3CCC(CCN4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)nc2)N1CC(C)(C)F
InChIKey: BRCUJRYNQVMQME-WFBXKJNTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 790, ALogP 5.24, HBA 10, HBD 1, PSA 110.15, QED 0.23
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)cc(NCCN3CCCCC3)nc2cc1OCCCN1Cc2ccccc2C1
InChIKey: JGFGFXGREZBBOA-UHFFFAOYSA-N
Target: Spindlin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y657
Assay: Displacement of FL-H3K4me3 peptide from human N-terminal His10 tagged SPIN1 (G21 to S262 residues) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 600.85, ALogP 6.21, HBA 8, HBD 2, PSA 65.13, QED 0.22
Compound (SMILES): Fc1cc(F)cc(Cc2ccc3[nH]nc(Nc4n[nH]c5ccccc45)c3c2)c1
InChIKey: AMLGWUSTBUDORN-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) preincubated for 30 mins followed by ATP and U Light-poly GT addition and measured after 2 hrs by multilabel plate reader method
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 375.38, ALogP 5.05, HBA 3, HBD 3, PSA 69.39, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NC(C)C
InChIKey: ZUZMPCWEWWIPQX-VNNZRSTGSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease by FRET assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 653.75, ALogP 2.3, HBA 7, HBD 5, PSA 171.8, QED 0.17
Compound (SMILES): O=C1c2cccc3c(Br)ccc(c23)C(=O)N1Cc1ncccn1
InChIKey: YEDDWBADVUZBEE-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ER as substrate in presence of NADPH by fluorescence based assay
Measurement: IC50 = 91.72 nM (pChEMBL 7.039999961853027)
Descriptors: MW 368.19, ALogP 3.19, HBA 4, HBD 0, PSA 63.16, QED 0.65
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)NCCCO[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]4O[C@H](COS(=O)(=O)[O-])C(S(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]4OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]3OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]2OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: OSZVMPBDUWTQOZ-FYVWLNEOSA-A
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant human heparanase expressed in Insect cells assessed as fondaparinux cleavage by measuring disaccharide product incubated for 18 to 21 hrs
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 2014.98
Compound (SMILES): O=C(Nc1nccs1)[C@@H](c1cc(F)ccc1O)N1Cc2ccc(-c3ccc(N4CCNCC4)cc3)cc2C1=O
InChIKey: VHQVOTINPRYDAO-AREMUKBSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin)
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 543.62, ALogP 4.4, HBA 7, HBD 3, PSA 97.8, QED 0.33
Compound (SMILES): Cl.Fc1ccc([C@@H]2C[C@H]2NCc2cn(Cc3cccnc3)nn2)cc1F
InChIKey: BRMUXTLTAWVGRK-QVNYQEOOSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 assessed as fluorescent intensity using Bio-H3Kme1 as substrate measured after 1 hr by HTRF assay
Measurement: IC50 = 195.47 nM (pChEMBL 6.710000038146973)
Descriptors: MW 341.37, ALogP 2.65, HBA 5, HBD 1, PSA 55.63, QED 0.75
Compound (SMILES): COc1ccc(Cc2nc3ccccc3n2C2CCC2)cc1
InChIKey: WVSTYQLSCIRKGG-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of Hepatitis B virus core protein expressed in HBC cells derived from HEK293T cells assessed as reduction in HBcAg level incubated for 6 hrs by Nano-glo luciferase assay
Measurement: IC50 = 27210 nM (pChEMBL 4.570000171661377)
Descriptors: MW 292.38, ALogP 4.36, HBA 3, HBD 0, PSA 27.05, QED 0.71
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3c[nH]c4cccnc34)nn2)nc(N)n1
InChIKey: XAKMYGRORJVHAT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine 2A receptor overexpressed in HEK293 cells preincubated for 0.5 hrs followed by NECA stimulation by GloSensor cAMP assay
Measurement: IC50 = 36.7 nM (pChEMBL 7.429999828338623)
Descriptors: MW 407.44, ALogP 3.09, HBA 8, HBD 2, PSA 134.98, QED 0.47
Compound (SMILES): COc1cccc(CCCNCC(O)c2ccc(O)c3c2OCC(=O)N3)c1.Cl
InChIKey: RJWYOSALZKUIHH-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoceptor expressed in HEK293 cells assessed as induction of accumulation of cAMP by HTRF assay
Measurement: EC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 372.42, ALogP 1.99, HBA 6, HBD 4, PSA 100.05, QED 0.42
Compound (SMILES): COc1ccc(Cc2nc3ccccc3n2-c2ccccc2)cc1
InChIKey: RXXNMDVDUNWDSV-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of Hepatitis B virus core protein expressed in HBC cells derived from HEK293T cells assessed as reduction in HBcAg level incubated for 6 hrs by Nano-glo luciferase assay
Measurement: IC50 = 52870 nM (pChEMBL 4.28000020980835)
Descriptors: MW 314.39, ALogP 4.62, HBA 3, HBD 0, PSA 27.05, QED 0.55
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(C#CCCCCCN)cc3)nc3ccccc3c2[nH]1
InChIKey: KYQXGJASXNDUDA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 0.1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 467.66, ALogP 7.41, HBA 4, HBD 3, PSA 79.62, QED 0.16
Compound (SMILES): O=C(NO)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(-n2cc(CCN3C(=O)C4C=CC(Br)=CC4C3=O)nn2)cc1
InChIKey: ALSQZTQILZKZEL-KXTRFFEISA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of C-terminal 6xHis-tagged recombinant MMP-13 (104 to 274 residues) (unknown origin) expressed in Escherichia coli BL21-DE3 pLys S cells using Ac-PLG-[2-mercapto-4-methyl pentanoyl]-LG-OC2H5 as chromogenic substrate measured every 1 min for 30 mins by DTNB based absorbance assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 641.5, ALogP 1.65, HBA 9, HBD 3, PSA 163.59, QED 0.17
Compound (SMILES): CC(=O)C1=C(C)NC(=O)NC1c1ccc(S(N)(=O)=O)cc1
InChIKey: UPJCLKKASYEIIF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 309.35, ALogP 0.55, HBA 4, HBD 3, PSA 118.36, QED 0.76
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: QZTUHGLXCMCASR-QPVVIQJESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1 receptor expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 0.099 nM (pChEMBL 10)
Descriptors: MW 3631.09
Compound (SMILES): Nc1nc2ccc(C(=O)N3CCN(C(=O)/C=C/c4ccc(Cl)cc4)CC3)cc2s1
InChIKey: AYRCFSPCBJPTAM-FPYGCLRLSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at GPR183 (unknown origin) transfected in HEK293 cells incubated for 30 mins by Glosensor cAMP assay
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 426.93, ALogP 3.53, HBA 5, HBD 1, PSA 79.53, QED 0.65
Compound (SMILES): C(#Cc1c[nH]c2ncc(-c3ccc4c(c3)OCC3COCCN43)cc12)c1ccncc1
InChIKey: PVMYQUIREXJBFM-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of GST-tagged recombinant human AAK1 (1 to 510 residues) expressed in insect cells using Aha-KEEQSQITSQVTGQIGWR-NH2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 97.2 nM (pChEMBL 7.010000228881836)
Descriptors: MW 408.46, ALogP 3.62, HBA 5, HBD 1, PSA 63.27, QED 0.49
Compound (SMILES): Cc1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
InChIKey: VGACDWUYMXZPME-FAIXQHPJSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 0.051 nM (pChEMBL 10.289999961853027)
Descriptors: MW 834.01, ALogP 8.12, HBA 11, HBD 3, PSA 172.03, QED 0.08
Compound (SMILES): Oc1ccccc1Nc1nc(-c2cnc3ncccn23)cs1
InChIKey: GFIAAYUAAAFOCY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of recombinant human PKM2 expressed in Escherichia coli preincubated for 30 mins followed by beta-NADH addition and measured over 20 mins by LDH-coupled enzyme assay
Measurement: IC50 = 60.91 nM (pChEMBL 7.210000038146973)
Descriptors: MW 309.35, ALogP 3.3, HBA 7, HBD 2, PSA 75.34, QED 0.57
Compound (SMILES): Clc1ccc2c(c1)N(CCC1CCNCC1)c1ccncc1O2
InChIKey: QZTYHEBMBDXRNC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 329.83, ALogP 4.37, HBA 4, HBD 1, PSA 37.39, QED 0.91
Compound (SMILES): Cc1nn(C(c2nn(-c3cccnc3)c3cc(Cl)ccc23)C(C)C)c2ncnc(N)c12
InChIKey: AUXDHFYWYUKYKI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate measured after 1 hrs in presence of by ADP-Glo Kinase assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 432.92, ALogP 4.35, HBA 8, HBD 1, PSA 100.33, QED 0.45
Compound (SMILES): COc1ccc(OC)c(-n2c(CBr)nc3c(sc(=S)n3-c3ccc(F)cc3F)c2=O)c1
InChIKey: XBFNOGNQWGISEJ-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of N-terminal His-tagged LZ-fused MALT1 (340 to 789 residues)(unknown origin) expressed in Escherichia coli using Ac-LVSR-AMC as substrate by fluorescence based assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 526.38, ALogP 5.16, HBA 8, HBD 0, PSA 58.28, QED 0.27
Compound (SMILES): CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)c3cc4c(C#N)cccc4[nH]3)C[C@@H]21
InChIKey: GENGUEDJBFWVHC-QCDGIRBSSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal 6-his tagged SARS-CoV-2 main protease expressed in Escherichia coli BL-21-Gold(DE3) cells using DabcylKTSAVLQSGFRKM-(Edan) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based Spectramax M2e microplate reader based analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 461.52, ALogP 1.35, HBA 5, HBD 3, PSA 135.16, QED 0.56
Compound (SMILES): CC(C)N1CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2CC1
InChIKey: VRKFNXBYFPUSBP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human PTPN2 using DiFMUP as substrate by fluorescence based phosphatase assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 357.41, ALogP 0.52, HBA 5, HBD 2, PSA 89.95, QED 0.81
Compound (SMILES): CCOc1ccc(-c2ccc(C(C3=C(O)CC(C)(C)CC3=O)C3=C(O)CC(C)(C)CC3=O)s2)cc1
InChIKey: PUAGXCBDHHZLHU-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of WRN in human HCT-116 cells
Measurement: IC50 = 2305 nM (pChEMBL 5.639999866485596)
Descriptors: MW 494.65, ALogP 7.3, HBA 6, HBD 2, PSA 83.83, QED 0.44
Compound (SMILES): O=C(Nc1ncc([N+](=O)[O-])s1)C1CN(c2cccc(Cl)c2)N(c2cccc(Cl)c2)C1=O
InChIKey: BSDJMHYJPWONRW-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibition of Escherichia coli K12 His-tagged MurA expressed in Escherichia coli BL21 cells using UNAG as substrate pre incubated for 15 mins followed by substrate addition and measured after 15 mins by microplate reader analysis
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 478.32, ALogP 4.38, HBA 7, HBD 1, PSA 108.68, QED 0.33
Compound (SMILES): COc1cc2c(cc1O)[C@@H](Cc1ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc1)NCC2
InChIKey: MEQXONQODOSUNF-RXQOFWMVSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Antagonist activity at D1 receptor (unknown origin) by FLIPR assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 447.48, ALogP 0.01, HBA 9, HBD 6, PSA 140.87, QED 0.36