lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3ccc4ncc(-c5cc6ccccc6o5)n4n3)cc2)CC1
InChIKey: GXOJOLCVOSVXPG-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant MNK2 (unknown origin) using TATKSGSTTKNR as substrate preincubated for 15 mins followed by ATP addition and measured after 1 hr by ADP-glo kinase assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 437.5, ALogP 4.2, HBA 6, HBD 0, PSA 66.88, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1C[C@H]1C[C@@H]2CC[C@H]1C2)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: LYIYERPQBFVRLU-AULMYGDYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 518.66, ALogP 1.76, HBA 6, HBD 3, PSA 133.91, QED 0.34
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)CO)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C
InChIKey: MIRJJEKZBUGVSR-MDAYSTJASA-N
Target: ATPase family AAA domain-containing protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULI0
Assay: Binding affinity to human ATAD2B BRD assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 29100 nM (pChEMBL 4.539999961853027)
Descriptors: MW 2559.98
Compound (SMILES): CC[N+]1(C)CCN(c2ccc(NC(C)=O)cc2)CC1.[I-]
InChIKey: NSBYTJJONHCAJC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Partial agonist activity at human alpha9alpha10 nAChR expressed as xenopus laevis oocytes assessed as increase in receptor desensitization measured after 120 secs by two-electrode voltage-clamp electrophysiology method
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 262.38, ALogP 1.93, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@@H](C(=O)O)[C@@H](O[C@@H]6O[C@@H](C(=O)O)[C@@H](O[C@@H]7O[C@@H](C(=O)O)[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]7OS(=O)(=O)O)[C@H](O)[C@H]6OS(=O)(=O)O)[C@H](O)[C@H]5OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: SDZYFQORRBWBQC-JDRSWYILSA-N
Target: Spike glycoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTC2
Assay: Binding affinity to RBD domain of SARS-CoV-2 spike protein assessed as dissociation constant by Isothermal Titration Calorimetry
Measurement: Kd = 9180 nM (pChEMBL 5.039999961853027)
Descriptors: MW 1237.31
Compound (SMILES): CC(=O)N[C@@H](CCCN)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: DOHHDZIJOCPQQQ-QPXUXIHVSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 509.61, ALogP 0.07, HBA 6, HBD 5, PSA 167.85, QED 0.29
Compound (SMILES): O=C(c1ccc(-c2ccc3ncc(-c4cc5ccccc5o4)n3n2)cc1)N1CCNCC1
InChIKey: CDWDPWNPTCKJNW-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant MNK2 (unknown origin) using TATKSGSTTKNR as substrate preincubated for 15 mins followed by ATP addition and measured after 1 hr by ADP-glo kinase assay
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 423.48, ALogP 3.85, HBA 6, HBD 1, PSA 75.67, QED 0.48
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(C#CCN)cc3)nc3ccccc3c2[nH]1
InChIKey: IFCLXIVBERZMJT-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 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 = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 411.55, ALogP 5.85, HBA 4, HBD 3, PSA 79.62, QED 0.33
Compound (SMILES): CN1C(=O)N(c2ccc(C(F)(F)F)cc2)C(=O)C12CCN(CC1CCOCC1)CC2
InChIKey: PGRXOQYVDWCZAG-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Inhibition of EBP in human Mesenchymal stem cells assessed as zymostenol accumulation by GCMS analysis
Measurement: EC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 425.45, ALogP 3.37, HBA 4, HBD 0, PSA 53.09, QED 0.7
Compound (SMILES): Cc1cc(-n2ncc(CN3CCN[C@H](c4ccc5c(c4C)COC5=O)C3)n2)ncc1C#N
InChIKey: JVTSOAPPUSBKRI-NRFANRHFSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK expressed in T-REX-CHO cells incubated for 3 to 8 mins by whole cell manual patch clamp assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 429.48, ALogP 1.97, HBA 9, HBD 1, PSA 108.96, QED 0.63
Compound (SMILES): O=c1ccc2c(N3CCC(CCP(=O)(O)O)C3)ncnc2[nH]1
InChIKey: HGBZXSNMVHWBAH-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 in human MDA-MB-231 cells using p-Nph-5'-TMP as substrate at pH 9.5 measured after 60 mins by spectrophotometry based analysis
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 324.28, ALogP 0.71, HBA 5, HBD 3, PSA 119.41, QED 0.71
Compound (SMILES): C[C@H](CCc1nn[nH]n1)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)C3CC[C@]12C
InChIKey: FIOLYSGEFAJCLB-PMKIZEJYSA-N
Target: Nuclear hormone receptor isoform A (SINGLE PROTEIN), Strongyloides stercoralis
UniProt: A0A0K0EQJ4
Assay: Agonist activity at GST-tagged Strongyloides stercoralis DAF-12 LBD incubated for 0.5 hrs in presence of biotinylated SRC1 and SRC2 by Alphascreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.58, ALogP 4.92, HBA 4, HBD 1, PSA 71.53, QED 0.73
Compound (SMILES): CC(=O)NCCCCn1cccc1C(=O)c1ccccc1Cl
InChIKey: SDRJINFTNMMSKG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 318.8, ALogP 3.29, HBA 3, HBD 1, PSA 51.1, QED 0.63
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)NCCc3ccc(S(N)(=O)=O)cc3)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: GXCQJIMAEGVAIT-NXWNEQKCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 (alpha) catalytic activity assessed as inhibition constant by CO2 hydration - stopped-flow kinetic assay
Measurement: Ki = 43.8 nM (pChEMBL 7.360000133514404)
Descriptors: MW 575.67, ALogP 0.55, HBA 7, HBD 5, PSA 188, QED 0.27
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3ccccc3N)cc2)CC1
InChIKey: CLLGKLVFOGJBIA-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 measured after 30 mins incubation by HDAC-Glo I/II assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 310.4, ALogP 2.27, HBA 4, HBD 2, PSA 61.6, QED 0.85
Compound (SMILES): CO[C@]1(C)CC[C@@H](CNc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCC5(CC4)CC(N4CCC[C@H]4c4ccccc4C(C)C)C5)cc3Oc3cnc4[nH]ccc4c3)cc2[N+](=O)[O-])CC1
InChIKey: PJXASAHBKOYFLH-POXDGNKASA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Bcl-2/Bcl-X TR-FRET Assay: Compounds disclosed herein were tested for blocking of Bcl-2/Bcl-X protein with its ligand in an assay based on Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) methodology. Recombinant human 0.05 nM Bcl-2/0.03 nM Bcl-X protein was pre-incubated with a serial dilution of compounds disclosed herein (maximum concentration is 0.1 μM for Bcl-2 assay, and 10 μM for Bcl-xl assay, 3-fold serially diluted, 10 points; or maximum concentration is 0.02 μM for Bcl-2 assay, and 2 μM for Bcl-xl assay, 3-fold serially diluted, 10 points) at room temperature for 0.5 hour in an assay buffer containing 20 mM potassium phosphate buffer, pH 7.5, 50 mM NaCl, 1 mM EDTA, 0.05% Tween-20, 0.01% BSA. Then the FITC labeled Bak peptide Ac-GQVGRQLAIIGDK(FITC)INR-amide (0.5 nM for Bcl-2, 0.3 nM for Bcl-xl) and MAb Anti 6His Tb cryptate Gold were added to plate and further incubated at room temperature for 1 hour. The TR-FRET signals (337 nm-520 nm-490 nm) were read on BMG PHERAstar FSX instrument. The inhibition percentage of Bcl-2/Bcl-X interaction with its ligand in presence of increasing concentrations of compounds was calculated based on the TR-FRET signals. The IC50 for each compound was derived from fitting the data to the four-parameter logistic equation by Graphpad Prism software. To improve the assay sensitivity and test more potent compounds in the present application, the bcl-2 concentration was reduced in method B.
Measurement: IC50 = 0.087 nM (pChEMBL 10.0600004196167)
Descriptors: MW 904.15, ALogP 10.1, HBA 11, HBD 3, PSA 172.03, QED 0.07
Compound (SMILES): Cn1cc(C(=O)O)c2ccc(N3CCC4(CC3)CC(COCc3c(-c5c(F)cccc5Cl)noc3C3CC3)C4)cc21
InChIKey: BVFKJADUIVBFKJ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD expressed in HEK293T cotransfected with FXRE-luciferase reporter plasmid by luciferase reporter gene assay
Measurement: EC50 = 86.7 nM (pChEMBL 7.059999942779541)
Descriptors: MW 578.08, ALogP 7.41, HBA 6, HBD 1, PSA 80.73, QED 0.23
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(-c3ccc(NC(=O)c4cnc5[nH]ccc5c4)cc3)cc2)n1
InChIKey: ATTQQXUBQXXJTH-CCLHPLFOSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant IDH1 R132C mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 60 mins in presence of NADPH by fluorescence microplate reader
Measurement: IC50 = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 561.65, ALogP 6.43, HBA 7, HBD 3, PSA 125.13, QED 0.2
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3c(c2)C=CS(=O)(=O)O3)cc1S(=O)(=O)N1C[C@@H](C)O[C@@H](C)C1
InChIKey: NPYPXVMPLKWEGQ-GASCZTMLSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 99.4 nM (pChEMBL 7)
Descriptors: MW 508.57, ALogP 2.44, HBA 8, HBD 1, PSA 128.31, QED 0.61
Compound (SMILES): COc1cc(NC(=O)c2cnc3ccccc3c2)c(C(=O)Nc2ccc(C3CCN(Cc4cccc(-c5cccnc5)c4)CC3)cc2)cc1OC
InChIKey: QSEOIYXMUSGKEE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver using luciferin-IPA as substrate microsome preincubated with compound for 10 mins followed by NADPH addition and measured after 5 mins
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 677.81, ALogP 8.2, HBA 7, HBD 2, PSA 105.68, QED 0.15
Compound (SMILES): COc1cc(C2NCCc3c2[nH]c2ccccc32)ccc1OCc1ccc(F)cc1Cl
InChIKey: GBDFBBFRUYAMGL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type GST-tagged EGFR catalytic domain (unknown origin) expressed in insect cells using poly(Glu-Tyr) as substrate incubated for 6 mins by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.91, ALogP 5.78, HBA 3, HBD 2, PSA 46.28, QED 0.42
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: LLGCHYSXNQYQPY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 by EIA method
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 431.2, ALogP 6.11, HBA 4, HBD 1, PSA 64.36, QED 0.54
Compound (SMILES): O=C(N[C@@H]1C[C@@H](C(=O)N[C@@H](CNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)O)N(C(=O)c2cnoc2C2CC2)C1)c1c[nH]nn1
InChIKey: CXFMWEHUGNMXFC-FWEOMDSASA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to human recombinant PSMA assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 835.81, ALogP 2.22, HBA 14, HBD 8, PSA 283.46, QED 0.07
Compound (SMILES): CCOc1ccc(-c2nc(C(=O)NCc3ccc(C(=O)NO)cc3)c3[nH]c(=O)n(-c4cccnc4OC)c3n2)cn1
InChIKey: GUMHZCBUHIIKRC-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 using acetylated luminogenic substrate incubated for 10 mins by ultra-glo recombinant firefly luciferase based luminescence assay
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 556.54, ALogP 2.02, HBA 11, HBD 4, PSA 186.24, QED 0.15
Compound (SMILES): c1ccc2c(CCC3NCCc4cc5c(cc43)OCO5)c[nH]c2c1
InChIKey: RDXMDXMIRYUJMO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H] dopamine from DAT in HEK293 cells assessed as inhibition constant incubated for 1 hr by topcount plate reader analysis
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 320.39, ALogP 3.72, HBA 3, HBD 2, PSA 46.28, QED 0.77
Compound (SMILES): CC(=O)N[C@H]1Cc2ccc(cc2)OC/C=C\CNC(=O)C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: PIYDBRKFQAMHCU-LVTIVQEQSA-N
Target: Transmembrane protease serine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15393
Assay: Inhibition of N-terminal 6His-tagged human recombinant TMPRSS2 (106 to 492 residues) using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 775.93, ALogP 1.45, HBA 10, HBD 8, PSA 246.59, QED 0.05
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cccs1)C1CCCCC1)N(C#N)Cc1ccc(Cl)cc1
InChIKey: CJDAPCDGESTEPR-XCZPVHLTSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-Phe-Arg-pNA as substrate incubated for 60 mins
Measurement: Ki = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 592.17, ALogP 5.16, HBA 6, HBD 2, PSA 105.54, QED 0.18
Compound (SMILES): Fc1ccccc1COc1cccc(-c2n[nH]cc2-c2ccncn2)c1
InChIKey: AOISRSIVKJVXHU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wildtype human N-terminal GST-tagged EGFR cytoplasmic domain (669 to 1210 residues) expressed in Sf21 insect cells using Poly(Glu,Tyr) peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 50 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 346.37, ALogP 4.25, HBA 4, HBD 1, PSA 63.69, QED 0.59
Compound (SMILES): Cc1cc(Oc2ncccc2-c2ccnc(N[C@H]3CCCNC3)n2)c(F)c(F)c1NS(=O)(=O)Cc1ccccc1
InChIKey: QPRFTBDGRCHUGW-FQEVSTJZSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of IRE1alpha RNase activity (Q470 to L977 residues) (unknown origin) expressed in Sf9 cells using mini-XBP-1 stem-loop RNA as substrate measured every 2 mins interval for 50 mins by FRET assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 566.63, ALogP 5.02, HBA 8, HBD 3, PSA 118.13, QED 0.26
Compound (SMILES): COc1cc(NC(=O)c2cnc3ccccc3c2)c(C(=O)Nc2ccc(C3CCN(Cc4cccc(-c5ccncc5)c4)CC3)cc2)cc1OC
InChIKey: NYGVSDJVAMBLFR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver using luciferin-IPA as substrate microsome preincubated with compound for 10 mins followed by NADPH addition and measured after 5 mins
Measurement: IC50 = 1123 nM (pChEMBL 5.949999809265137)
Descriptors: MW 677.81, ALogP 8.2, HBA 7, HBD 2, PSA 105.68, QED 0.15
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOc2ccc(N(CC(F)(F)F)S(=O)(=O)C3CC4OC3C(c3ccc(-n5ccnc5)cc3)=C4c3ccc(O)cc3)cc2)C(C)(C)C)cc1
InChIKey: ZNOJXDYZRAJEMN-CVWNIFJYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta assessed as inhibition constant incubated under dark condition for 2 hrs by competitive fluorometric binding assay
Measurement: Ki > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 1112.26
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3cc(C(=O)NCCCN(C)C)n(C)n3)n2)c1
InChIKey: JDBAXBRLMKZVSV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) incubated for 60 mins in presence of ATP by KinaseGlo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.52, ALogP 2.92, HBA 7, HBD 2, PSA 87.97, QED 0.56
Compound (SMILES): Cn1cnc2c(Nc3cc(N)ncn3)cc(OC(C3CC3)C(F)(F)F)nc21
InChIKey: BUQPRNWSUGYOIZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged recombinant human JAK1 (866 to 1154 residues) expressed in insect cells using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by plate reader assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 379.35, ALogP 2.8, HBA 8, HBD 2, PSA 103.77, QED 0.7
Compound (SMILES): COc1ccc(C(=O)NNc2nc(-c3cc4ccccc4oc3=O)cs2)c(C)c1
InChIKey: MKJGMVPYQNQHMQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human CA12 assessed as inhibition constant
Measurement: Ki = 413.8 nM (pChEMBL 6.380000114440918)
Descriptors: MW 407.45, ALogP 3.99, HBA 7, HBD 2, PSA 93.46, QED 0.38
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)C1CCCC1)C(=O)NCC(=O)N[C@H]1CCC(=O)OB1O
InChIKey: KLVPYSPCPBPHBY-YTBOOFRCSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20s proteasome beta5 subunit mediated chymotrypsin-like activity using LLVY-R110 as substrate measured every three mins for 1 hr by fluorescence based SpectraMax M5e plate reader
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 579.46
Compound (SMILES): COc1ccc(C(=O)Nc2nnc(-c3ccccc3)s2)c(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)c1
InChIKey: MDPOALNUSPYGFB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Inhibition of N-terminal His6 tagged USP8 (734 to 1110 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using ubiquitin-rhodamine-110 as substrate preincubated with compound for 30 mins followed by substrate addition measured after 30 mins by fluorometric assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 542.64, ALogP 5.93, HBA 7, HBD 2, PSA 110.28, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC1CC(=O)N(CC2CC3C=CC2C3)C1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: SFEJHJONVMMWHN-OCQMGLTQSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 516.64, ALogP 1.4, HBA 6, HBD 3, PSA 133.91, QED 0.27
Compound (SMILES): Cn1cc(-c2ccc(=O)n(CCOc3ccnc4cc(OCCN5CCN(C(=O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)CC5)ccc34)n2)cn1
InChIKey: XRRMNZJUZRPHGN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by HTRF method
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 755.81, ALogP 4.07, HBA 12, HBD 1, PSA 153.36, QED 0.19
Compound (SMILES): COc1cc(-n2c(=O)c(NC(=O)c3ccc(OC(F)F)cc3)c(-c3c(F)cc(OC)cc3F)n2C)cc(C(F)(F)F)c1
InChIKey: HFLUUBSUJMCGRQ-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 transfected in CHO cells by cAMP assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 599.46, ALogP 6.01, HBA 7, HBD 1, PSA 83.72, QED 0.25
Compound (SMILES): CNC[C@H](O)CN(C)Cc1ccccc1OC1CCC(COC)(COC)CC1
InChIKey: ILHAASUEJBNZOF-IBGZPJMESA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 (unknown origin) using histone H3 (21 to 44 residues) and SAM as substrates by AlphaLISA assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 394.56, ALogP 2.3, HBA 6, HBD 2, PSA 63.19, QED 0.57
Compound (SMILES): CCC1CCc2c(sc(NC(=O)CCCC(=O)Nc3sc4c(c3C(N)=O)CCC(CC)C4)c2C(N)=O)C1
InChIKey: SEZSJALNCORZIQ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CHIP (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNE7
Assay: Inhibition of GST-tagged human CHIP expressed in Escherichia coli BL21 (DE3) using NH2-EDASRMEEVD-COOH peptide as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Alpha Screen assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 544.74, ALogP 4.78, HBA 6, HBD 4, PSA 144.38, QED 0.34
Compound (SMILES): Cn1cc(C(=O)O)c2ccc(N3CCC4(CC3)CC(OCc3c(-c5c(F)cccc5Cl)noc3C3CC3)C4)cc21
InChIKey: MKEYIZNEKWGGSX-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD expressed in HEK293T cotransfected with FXRE-luciferase reporter plasmid by luciferase reporter gene assay
Measurement: EC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 564.06, ALogP 7.17, HBA 6, HBD 1, PSA 80.73, QED 0.26
Compound (SMILES): COc1cc(NC(=O)c2cnc3ccccc3c2)c(C(=O)Nc2ccc(N3CCN(Cc4cccc(-n5cncn5)c4)CC3)cc2)cc1OC
InChIKey: YWYFZCNIIYSARQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver using luciferin-IPA as substrate microsome preincubated with compound for 10 mins followed by NADPH addition and measured after 5 mins
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 668.76, ALogP 5.66, HBA 10, HBD 2, PSA 126.74, QED 0.19
Compound (SMILES): O=C(COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCOc1ccc(N(CC(F)(F)F)S(=O)(=O)C2CC3OC2C(c2ccc(-n4ccnc4)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: OKWAYLDTCRMJLD-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta assessed as inhibition constant incubated under dark condition for 2 hrs by competitive fluorometric binding assay
Measurement: Ki > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 982.99, ALogP 5.57, HBA 13, HBD 3, PSA 215.77, QED 0.07
Compound (SMILES): Cl.Cl.NCC(=O)NCCCCCCn1nnc(-c2ccncc2)n1
InChIKey: GQFCNLKXBFSGQY-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Bos taurus
UniProt: Q9TTK6
Assay: Inhibition of bovine plasma VAP-1 using 6-(5-Pheny1-2H-tetrazol-2-yl)hexan-1-amine as substrate measured after 30 mins by UV-HPLC analysis
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 303.37, ALogP 0.37, HBA 7, HBD 2, PSA 111.61, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC1CC(=O)N(CC2CCCCC2)C1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: VGSWJDSJKKUBMQ-JTGDWONASA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 506.64, ALogP 1.77, HBA 6, HBD 3, PSA 133.91, QED 0.35
Compound (SMILES): COCCN1CC[C@H](NC(=O)Nc2ccc(Cl)cc2)[C@@H](c2c(F)cc(OC)cc2F)C1
InChIKey: BTQBAZMXBJZZOA-PXNSSMCTSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 (unknown origin) expressed in CHO cells by cAMP assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 453.92, ALogP 4.25, HBA 4, HBD 2, PSA 62.83, QED 0.66
Compound (SMILES): CC(C)n1nnc2ccc(-c3ccnc(Nc4cc(C(=O)N5CCCC5)ccn4)c3)cc21
InChIKey: UVSZGHBPMOAFSS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin)
Measurement: IC50 = 161.1 nM (pChEMBL 6.789999961853027)
Descriptors: MW 427.51, ALogP 4.45, HBA 7, HBD 1, PSA 88.83, QED 0.51
Compound (SMILES): O=C(Nc1ccc(Br)cc1)[C@@H]1C2CCC([C@@H]1C(=O)O)C21CC1
InChIKey: CVTBABUFIBCHCY-PQAZSJQKSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) transfected in CHO cells by cAMP assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 364.24, ALogP 3.52, HBA 2, HBD 2, PSA 66.4, QED 0.86
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O
InChIKey: PWSZVABQPWCKIQ-DQNYIQSGSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Antagonist activity at human alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential measured after 5 mins by two electrode voltage-clamp electrophysiology method
Measurement: IC50 = 98.1 nM (pChEMBL 7.010000228881836)
Descriptors: MW 1750.06
Compound (SMILES): Cc1ccc2c(NS(=O)(=O)c3ccccc3Cl)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCOC2)n1
InChIKey: PGPGQSFGWHSHFM-NRFANRHFSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of IRE1alpha RNase activity (Q470 to L977 residues) (unknown origin) expressed in Sf9 cells using mini-XBP-1 stem-loop RNA as substrate measured every 2 mins interval for 50 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 602.12, ALogP 6.84, HBA 8, HBD 2, PSA 115.33, QED 0.2
Compound (SMILES): O=c1c(Oc2ccc(I)cc2)coc2cc(O)ccc12
InChIKey: XXZKJJYWINSUMJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Antagonist activity against rat mGlu7 activation transfected in HEK293 cells co-transfected with chimeric Gqi9 incubated for 24 hrs in presence of LSP4-2022 by IP-one HTRF assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 380.14, ALogP 3.9, HBA 4, HBD 1, PSA 59.67, QED 0.69
Compound (SMILES): COc1ccc(C(=O)N2CC[C@H](NC(=O)c3ccccc3OC(F)(F)F)c3c2cnn3CCCCCNC(=O)CCC2=[N+]3C(=Cc4c(C)cc(C)n4[B-]3(F)F)C=C2)cc1OC
InChIKey: IMPGCYGMGHANIC-YTTGMZPUSA-N
Target: Serine palmitoyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUV7
Assay: Inhibition of SPTLC3 (unknown origin)
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 849.67
Compound (SMILES): CC(=O)N1CCC(CCn2nc(-c3ccc4ncsc4c3)c3c(N)ncnc32)CC1
InChIKey: QFNJHCNTDGAGMP-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q64729
Assay: Inhibition of ALK5 signaling in mouse NIH3T3 cells transfected with (CAGA)12-luciferase reporter incubated for 18 hrs in presence of TGF-beta1 by dual-luciferase reporter assay
Measurement: EC50 = 129.7 nM (pChEMBL 6.889999866485596)
Descriptors: MW 421.53, ALogP 3.33, HBA 8, HBD 1, PSA 102.82, QED 0.54
Compound (SMILES): CCCc1cn(-c2cccc(OC)c2)c(=O)n(CC(=O)Nc2ccc(Br)cc2)c1=O
InChIKey: ZCVAZYYNZTYSDP-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in HL-60 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 472.34, ALogP 3.36, HBA 6, HBD 1, PSA 82.33, QED 0.57
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(C(C)(C)C)cc1)C(N)=O)C(C)(C)C
InChIKey: VGXNIHTVBFLNPH-MXEMCNAFSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd > 51800 nM (pChEMBL 4.285999774932861)
Descriptors: MW 488.63, ALogP 1.01, HBA 5, HBD 4, PSA 141.83, QED 0.45
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: HACHAZUTKARURX-MOGUQRPFSA-N
Target: Methylcytosine dioxygenase TET2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6N021
Assay: Inhibition of N-terminal His-tagged recombinant human TET2 catalytic domain LCIdel mutant (D1129 to G1936 residues with Y1481 to N1843 replaced by 3 x GGGGS linker) expressed in Escherichia coli BL21 (DE3) using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 10 mins by Alphascreen assay
Measurement: IC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 2038.42
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CC3CC(N4CCC[C@H]4c4ccccc4C4CC4)CC3C2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: SXQQEPVIVMSWAJ-NTBHCVMNSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-Xl (unknown origin)
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 846.02, ALogP 8.15, HBA 11, HBD 3, PSA 172.03, QED 0.08
Compound (SMILES): CC[N+]1(CC)CCN(c2ccc(-n3cccc3)cc2)CC1.[I-]
InChIKey: KIXVEUYUEUGECS-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed as xenopus laevis oocytes assessed as increase in receptor desensitization measured after 120 secs by two-electrode voltage-clamp electrophysiology method
Measurement: EC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 284.43, ALogP 3.15, HBA 2, HBD 0, PSA 8.17, QED 0.78
Compound (SMILES): NC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)Cc1cncs1
InChIKey: SCVIZISJDUERKY-FCEUIQTBSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd > 51800 nM (pChEMBL 4.285999774932861)
Descriptors: MW 478.57, ALogP 1.53, HBA 6, HBD 3, PSA 125.62, QED 0.45
Compound (SMILES): C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@]12C=CCC(C)(C)[C@H]1[C@H](O)[C@@]3(OCc1cncs1)OC2
InChIKey: DQVDXXLRESFSRM-ZYRCWTSVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 443.57, ALogP 2.86, HBA 7, HBD 2, PSA 88.88, QED 0.55
Compound (SMILES): Cc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(N)=O)on1
InChIKey: DRNJDYAKZAFMFA-MZYLBHOOSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 476.53, ALogP 1.37, HBA 6, HBD 3, PSA 138.76, QED 0.45
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: RXNGLDYXFDNFEX-JWDRSOGYSA-N
Target: Methylcytosine dioxygenase TET2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6N021
Assay: Inhibition of N-terminal His-tagged recombinant human TET2 catalytic domain LCIdel mutant (D1129 to G1936 residues with Y1481 to N1843 replaced by 3 x GGGGS linker) expressed in Escherichia coli BL21 (DE3) using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 10 mins by Alphascreen assay
Measurement: IC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 2225.56
Compound (SMILES): COc1cc(NC(=O)c2cnc3ccccc3c2)c(C(=O)Nc2ccc(N3CCN(Cc4cccc(-c5ccncc5)c4)CC3)cc2)cc1OC
InChIKey: AIUUGMIWTTTWDH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver using luciferin-IPA as substrate microsome preincubated with compound for 10 mins followed by NADPH addition and measured after 5 mins
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 678.79, ALogP 7.14, HBA 8, HBD 2, PSA 108.92, QED 0.16
Compound (SMILES): C=CC(=O)N1CC2(n3nc(-c4ccc(Oc5ccc6c(c5)ncn6C)c(C)c4)c4c(C)ncnc43)CC1C2
InChIKey: UOLDQEKGGZFSIN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type human EGFR phosphorylation expressed in mouse NIH3T3 cells incubated for 1 hr by ELISA
Measurement: IC50 = 2146 nM (pChEMBL 5.670000076293945)
Descriptors: MW 505.58, ALogP 4.68, HBA 8, HBD 0, PSA 90.96, QED 0.32
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(C#CCCCCCCCCCNC(=O)OC(C)(C)C)cc3)nc3ccccc3c2[nH]1
InChIKey: BFKVKNBAMQQNHO-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 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 = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 623.89, ALogP 10.54, HBA 5, HBD 3, PSA 91.93, QED 0.09
Compound (SMILES): CC(C)C[C@H](N)COc1cncc(-c2ccc3[nH]nc(C#Cc4ccsc4)c3c2)c1
InChIKey: VEZMWMSMHXKTFY-FQEVSTJZSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of CLK3 (unknown origin) incubated for 10 mins in presence of ATP
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 416.55, ALogP 4.84, HBA 5, HBD 2, PSA 76.82, QED 0.44
Compound (SMILES): COc1cccc(-c2csc(=O)n2CC(=O)Nc2ccc(Br)cc2)c1
InChIKey: VKMUHFBPTGLTAO-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in HL-60 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 419.3, ALogP 3.99, HBA 5, HBD 1, PSA 60.33, QED 0.68
Compound (SMILES): COc1ccc(C(=O)N2CCC(Oc3cccc4c3/C(=C/c3ccc5[nH]cnc5c3)C(=O)N4)CC2)cc1
InChIKey: KEHFVDHJXNSSFH-JCMHNJIXSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Inhibition of gQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 494.55, ALogP 4.75, HBA 5, HBD 2, PSA 96.55, QED 0.39
Compound (SMILES): CCCc1cn(CCCCc2ccc(OC[C@@H](O)CNC(C)C)cc2)nn1
InChIKey: NMWHGPYHVSOOCN-FQEVSTJZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-DHA from beta-2 AR (unknown origin) overexpressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by liquid scintillation analysis
Measurement: Ki = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 374.53, ALogP 2.99, HBA 6, HBD 2, PSA 72.2, QED 0.53
Compound (SMILES): FC(F)c1c(Br)c(Br)cc2c1nc(N1CCNCC1)n2C1CCOCC1
InChIKey: YRFOQHHFWYWAST-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) by HTRF assay
Measurement: IC50 = 2.08 nM (pChEMBL 8.680000305175781)
Descriptors: MW 494.18, ALogP 4.26, HBA 5, HBD 1, PSA 42.32, QED 0.69
Compound (SMILES): Cc1cc(-n2cc(CNC[C@H](O)c3ccc4c(c3C)COC4=O)cn2)ncc1C#N
InChIKey: MFLMYZVCGTZAJN-FQEVSTJZSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK expressed in T-REX-CHO cells incubated for 3 to 8 mins by whole cell manual patch clamp assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 403.44, ALogP 2.25, HBA 8, HBD 2, PSA 113.06, QED 0.61
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C(N)=O)c1ccc(-c2scnc2C)cc1)C(C)(C)C
InChIKey: SJXIJJJBKYJBIP-RCLSDMTESA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 515.64, ALogP 1.27, HBA 7, HBD 4, PSA 154.72, QED 0.44
Compound (SMILES): NCCN(Cc1ccc2ccccc2c1)c1nc(C(=O)Nc2ccc(O)cc2)cs1
InChIKey: UKTIJZJOHLGMQZ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: Antagonist activity at mouse TRPC4 stably expressed in HEK293 cells inhibition of calcium influx by calcium fluorescence assay
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 418.52, ALogP 4.22, HBA 6, HBD 3, PSA 91.48, QED 0.39
Compound (SMILES): O=C(CN(C(=O)Cc1ccc(C(=O)NO)cc1F)c1ccccc1C(F)(F)F)NC1CCCCC1
InChIKey: PXIJPTJWEUFJKI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged full length human recombinant HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using ZMAL-(Z-Lys(Ac)-AMC as substrate measured for 90 mins by microplate reader analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 495.47, ALogP 3.99, HBA 4, HBD 3, PSA 98.74, QED 0.31
Compound (SMILES): COc1cc(NC(=O)c2cnc3ccccc3c2)c(C(=O)Nc2ccc(N3CCN(Cc4cccc(-n5ccnc5)c4)CC3)cc2)cc1OC
InChIKey: KCNMKSVQHZGNIB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver using luciferin-IPA as substrate microsome preincubated with compound for 10 mins followed by NADPH addition and measured after 5 mins
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 667.77, ALogP 6.26, HBA 9, HBD 2, PSA 113.85, QED 0.18
Compound (SMILES): C[C@@]1(F)CNC[C@@H](Nc2nccc(-c3cccnc3Oc3cc(F)c(NS(=O)(=O)Cc4ccccc4)c(F)c3F)n2)C1
InChIKey: QMBRTFKFUROCJI-JMQGSBJISA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of IRE1alpha RNase activity (Q470 to L977 residues) (unknown origin) expressed in Sf9 cells using mini-XBP-1 stem-loop RNA as substrate measured every 2 mins interval for 50 mins by FRET assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 602.61, ALogP 5.19, HBA 8, HBD 3, PSA 118.13, QED 0.18
Compound (SMILES): N=C(CCl)NCCC[C@H](NC(=O)c1ccc2c(c1)NCCN2)C(=O)NCc1ccccc1
InChIKey: LBPHQNXLYXBJPB-IBGZPJMESA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of PAD4 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by colorimetric analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 456.98, ALogP 2.52, HBA 5, HBD 6, PSA 118.14, QED 0.14
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(-c2ccnc(Nc3cc(C)cc(C)c3)n2)nn1C
InChIKey: QDNZBBCPCDEYQT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) incubated for 60 mins in presence of ATP by KinaseGlo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.55, ALogP 3.31, HBA 7, HBD 2, PSA 87.97, QED 0.55
Compound (SMILES): CCCCC#Cc1nc(NC)c2nc(-c3cccs3)[nH]c2n1
InChIKey: BWRGNCIORXEUCS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand CGS21680 from human adenosine A2A receptor expressed in HEK293 cell membrane incubated for 30 mins by microplate beta scintillation counting analysis
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 311.41, ALogP 3.66, HBA 5, HBD 2, PSA 66.49, QED 0.57
Compound (SMILES): COc1cc(NC(=O)c2cnc3ccccc3c2)c(C(=O)Nc2ccc(C3CCN(Cc4cccc(-n5cncn5)c4)CC3)cc2)cc1OC
InChIKey: WMWJCYVWBUKCSG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver using luciferin-IPA as substrate microsome preincubated with compound for 10 mins followed by NADPH addition and measured after 5 mins
Measurement: IC50 = 654 nM (pChEMBL 6.179999828338623)
Descriptors: MW 667.77, ALogP 6.72, HBA 9, HBD 2, PSA 123.5, QED 0.17
Compound (SMILES): CC(=O)N1CCC(Nc2cc3c(cn2)CCN(C[C@H](O)[C@@H]2Cc4ccccc4CN2)C3=O)CC1
InChIKey: GKHYUTBVGYQEFQ-ZEQRLZLVSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: PRMT5 Cell Target Engagement (TE) Assay: The PRMT5 TE assay is a biomarker assay for identifying compounds that inhibit symmetric dimethylation of arginine (SDMA) of PRMT5 substrates. This assay detects symmetrically dimethylated nuclear proteins using high content imaging technology. Detection of the expression of symmetrically dimethylated nucleo proteins is through a mixture of primary rabbit monoclonal antibodies to SDMA (CST 13222), which in turn recognized by an Alexafluor 488 dye-conjugated anti-rabbit IgG secondary antibody. The IN Cell Analyzer 2200 measures nuclear Alexafluor 488 fluorescent dye intensity that is directly related to the level of expression of symmetrically dimethylated nuclear proteins at the single cell level. Nuclear AF488 dye intensities are compared to the mean value for DMSO treated cells (MIN) to report percent of inhibition for each compound-treated well.In this assay, the cell potency (EC50) of each compound was determined from a ten point (1:3 serial dilution; top compound concentration of 10000 nM) titration curve using the following outlined procedure. Each well of a BD falcon collagen coated black/clear bottom 384-well plate was seeded with 4000 MCF-7 cells and allowed to attach for 5 hours. Media from cell plate was removed at 0.5 mm above the bottom of the plate and replaced with 30 μL of fresh media containing 1.2× compounds in 0.1% DMSO. Cells were treated for 3 days in 37° C. CO2 incubator. On day 3, cells were fixed with Cytofix, permeablized with 0.4% Triton-X-100/Cytofix, and washed with D-PBS without Ca/Mg. Cells were blocked with Licor Odessey blocking reagent for one hour at room temperature, followed by incubation with anti-SDMA (1:1000) antibody at 4° C. overnight. 1° antibody was removed, followed by three washings with DPBS without Ca/Mg and 0.05% Tween20. Hoechst (5 μg/ml), Cell Mask deep stain (1:2000) and Alexa488-conjugated goat anti-rabbit IgG (2 μg/mL) was added for 1 hour at room temperature. A final washing step (three washes) was performed before sealing plate for imaging on In Cell Analyzer 2200. Images from analyzer were uploaded to Columbus (at WP) for image analysis. IC50 values were determined by 4 parameters robust fit of percent fluorescence units vs. (Log10) compound concentrations.
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 463.58, ALogP 1.58, HBA 6, HBD 3, PSA 97.8, QED 0.62
Compound (SMILES): CN(C(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)[C@@H](NC(=O)c1cccs1)C(C)(C)C)N(C#N)Cc1cccc(Cl)c1F
InChIKey: JCUWWLFQYPMDMI-WIOPSUGQSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-Phe-Arg-pNA as substrate incubated for 60 mins
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 618.56, ALogP 5.42, HBA 6, HBD 2, PSA 105.54, QED 0.18
Compound (SMILES): C=CCOC(=O)CC[C@H](NC(=O)[C@H](Cc1nnn[nH]1)NC(=O)C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)[C@@H](C)O)C(N)=O
InChIKey: MUGIAGAYPCCRIK-KAKIVWEBSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of Plasmodium vivax SUB1 catalytic domain
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 751.8, ALogP -4.3, HBA 14, HBD 9, PSA 335.75, QED 0.03
Compound (SMILES): O=C(CN1C(=O)S/C(=C\c2cccs2)C1=O)c1cc2ccccc2oc1=O
InChIKey: SUDHZNHUHNIFIK-SXGWCWSVSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 6 hrs by phenol red staining based stopped flow CO2 hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 397.43, ALogP 3.77, HBA 7, HBD 0, PSA 84.66, QED 0.38
Compound (SMILES): Clc1ccc(Nc2nc3ccccc3c3nc(C4CCCCC4)oc23)cc1Cl
InChIKey: LGMGJSJIZIQEJY-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 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 = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 412.32, ALogP 7.47, HBA 4, HBD 1, PSA 50.95, QED 0.38
Compound (SMILES): CNC(=O)c1cn([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(N)=O)C(C)(C)C)nn1
InChIKey: JIFYGNWBOUYLMM-YQIMAOPZSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 575.67, ALogP 1.07, HBA 8, HBD 4, PSA 172.54, QED 0.3
Compound (SMILES): CCn1ncc2ccc(-c3cc(CO[C@@](C)(CC)C(=O)O)nn3Cc3ccccc3Cl)cc21
InChIKey: HOVFXPXLAFAXCW-VWLOTQADSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: MCT1-Mediated Lactate Transport in BT20 Breast Cancer Cells: MCT1 activity may be measured using BT-20 breast cancer cells that express high native levels of MCT1, but do not express MCT4 and are known to those with skill in the art. Preparation of BCECF loaded cells are as described for Assay 1. Lactate transport assay is as described for Assay 1, except 10 mM L-lactate (rather than 50 mM) is added.
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 466.97, ALogP 5.39, HBA 6, HBD 1, PSA 82.17, QED 0.36