lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2ccc(C(Nc3ncccn3)c3ccccc3)c(O)c2n1
InChIKey: KLYDJIULDUZALL-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of protease activity of recombinant full length Clostridium botulinum Hall BoNT/A light chain using SNAP-25 peptide (187 to 203 residues) as substrate after 5 mins by HPLC analysis
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 342.4, ALogP 4.24, HBA 5, HBD 2, PSA 70.93, QED 0.58
Compound (SMILES): Cc1cc(Oc2cncc(F)c2)cc(C(=O)Nc2cc(F)ccn2)n1
InChIKey: RIWNRNHRTJIFQK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured after 1.9 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 342.31, ALogP 3.5, HBA 5, HBD 1, PSA 77, QED 0.79
Compound (SMILES): [2H]C1([2H])OC(N)=N[C@]12c1cc(-c3cc(Cl)cc(C#N)c3)ccc1C[C@]21CC[C@@H](OC)CC1
InChIKey: FQJNFWHRRHDNQF-SKNBWCFCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) fused with Fc domain of IgG1 expressed in HEK293 cells preincubated for 10 mins followed by substrate addition measured after 17 mins by TR-FRET assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 421.93, ALogP 4.55, HBA 5, HBD 1, PSA 80.63, QED 0.77
Compound (SMILES): COc1ccc(Nc2ncnc3c2C(c2cccc(C)c2)c2c(c(=O)oc4ccccc24)O3)cc1
InChIKey: HWFXJAZLTDJELJ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate pretreated for 5 mins followed by substrate addition measured by UV-vis spectrophotometric method
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 463.49, ALogP 5.93, HBA 7, HBD 1, PSA 86.48, QED 0.32
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)[C@@H](CCCC)CCC(OC)c4ccc(O)cc4)CC[C@@H]23)C[C@H]1O
InChIKey: AJZMBYIVQYCFHK-RHBVBDKESA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Displacement of [3H]-1,25-(OH)2D3 from N-terminal GST-tagged human recombinant vitamin D receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) pLys S after 16 hrs
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 550.82, ALogP 8.44, HBA 4, HBD 3, PSA 69.92, QED 0.24
Compound (SMILES): Cc1nn(-c2ncnc3nc[nH]c23)c2c1C(NC(=O)c1ccccc1)CC(=O)N2
InChIKey: HKEHFHGKBCNYFE-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 expressed in HEK293 cells co-expressing Galphaq assessed as myo-[2-3H]inositol phosphate accumulation measured after 75 mins by scintillation proximity assay
Measurement: EC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 388.39, ALogP 1.66, HBA 7, HBD 3, PSA 130.48, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)c1cccc(-c2cnn(C)c2)c1
InChIKey: JLVPMYOJLTYQMD-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R using poly[Glu:Tyr] (4:1) as substrate incubated for 2 hrs in presence of [33gammaP]ATP by P81 ion exchange chromatographic method
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 478.47, ALogP 5.92, HBA 4, HBD 2, PSA 76.02, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(Oc2c(-c3ccccc3)nn(-c3nc(C(=O)O)cs3)c2C2CC2)cc1
InChIKey: UIHUZUOXAYYUNK-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 482.54, ALogP 4.01, HBA 8, HBD 2, PSA 137.4, QED 0.41
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(C(=O)C2CC2)CC[C@]314
InChIKey: OZILLMNBXNRGSW-HAEYVOLGSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular calcium level preincubated for 15 mins followed by orexin A addition by Fura-2-AM dye based fluorescence assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 504.58, ALogP 2.92, HBA 6, HBD 1, PSA 92.45, QED 0.63
Compound (SMILES): N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)N2CCc3ccccc3C2)CC1
InChIKey: VVEANWZFVQFLAZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 414.48, ALogP 4.05, HBA 4, HBD 0, PSA 60.23, QED 0.63
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: FFXRJEAGKNFGAX-NDEPHWFRSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of human TG2 using AL5 as substrate by colorimetric assay
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 592.72, ALogP 3.44, HBA 6, HBD 2, PSA 125.12, QED 0.25
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3cc(F)cc([N+](=O)[O-])c3)c2)[nH]1
InChIKey: WBBWQYPLIVVBKV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR L858R mutant (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 15 mins by HTFR assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 439.45, ALogP 5.79, HBA 6, HBD 2, PSA 96.74, QED 0.22
Compound (SMILES): O=C(O)CCCc1cc2cc(C(F)(F)F)ccc2n1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XHOHYOGYZFLIRE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human GAL4-fused PPARalpha LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 2824 nM (pChEMBL 5.550000190734863)
Descriptors: MW 445.85, ALogP 4.96, HBA 4, HBD 1, PSA 76.37, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)N1CC2CCC1CC2Nc1ncnc(Nc2ccc(S(C)(=O)=O)cc2)c1[N+](=O)[O-]
InChIKey: WMEUENUUIMKKBN-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as increase in cAMP stimulation measured after 60 mins by TR-FRET assay
Measurement: EC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 518.6, ALogP 3.73, HBA 10, HBD 2, PSA 156.66, QED 0.43
Compound (SMILES): C[C@@]1(c2cc(CNC3(C(F)F)CC3)c(F)cc2F)CCSC(N)=N1
InChIKey: BZFHYEXJWOLTQN-HNNXBMFYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D (unknown origin) by cell free assay
Measurement: IC50 = 65500 nM (pChEMBL 4.179999828338623)
Descriptors: MW 361.41, ALogP 3.52, HBA 4, HBD 2, PSA 50.41, QED 0.79
Compound (SMILES): Cc1ccc([C@@H](C)Oc2cc3onc(CCC(=O)O)c3cc2Cl)nc1.NC(CO)(CO)CO
InChIKey: WBXFJWIUJZSGSB-RFVHGSKJSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of full length human KMO expressed in HEK293 cells using kynurenine as substrate measured after 20 hrs by LC-MS/MS analysis
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 360.8, ALogP 4.34, HBA 5, HBD 1, PSA 85.45, QED 0.7
Compound (SMILES): CN(C/C=C/c1ccc(Br)cc1)Cc1coc2ccccc12.Cl
InChIKey: JHWPWWVLQAQSTK-FXRZFVDSSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 356.26, ALogP 5.34, HBA 2, HBD 0, PSA 16.38, QED 0.61
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)c(=O)n(OC)c1ccccc21
InChIKey: YRWVTRIPDNRHAC-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin) using TK as substrate after 30 mins by HTRF assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 580.07, ALogP 5.33, HBA 10, HBD 2, PSA 124.44, QED 0.23
Compound (SMILES): Cc1c(CCC(=O)O)ccc(OCc2scnc2-c2ccc(Cl)cc2)c1C
InChIKey: NILAJPHWWXDCHK-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 short splice variant expressed in HEK293 cells assessed as increase in intracellular calcium flux by Fluo-4 NW dye based FLIPR assay
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 401.92, ALogP 5.68, HBA 4, HBD 1, PSA 59.42, QED 0.55
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)C(=O)OCCCCC#N)cc1OC2(C)C
InChIKey: RTMUDYKVYDHMOF-RTBURBONSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at CB1 receptor in rat brain membranes assessed as reduction in forskolin-stimulated cAMP level measured from 3 data points after 30 mins
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 411.54, ALogP 5.52, HBA 5, HBD 1, PSA 79.55, QED 0.38
Compound (SMILES): CCCCC1OC(=O)c2cc(-n3nc(C(F)(F)F)cc3O)ccc21
InChIKey: FOVGNCPUPALUNV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 7240 nM (pChEMBL 5.139999866485596)
Descriptors: MW 340.3, ALogP 4, HBA 5, HBD 1, PSA 64.35, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2ccc(/C=N/c3ccc(S(N)(=O)=O)cc3)o2)cc1
InChIKey: FIBMZGDQKAPHFA-XHQRYOPUSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 775 nM (pChEMBL 6.110000133514404)
Descriptors: MW 432.48, ALogP 2.08, HBA 7, HBD 2, PSA 158.18, QED 0.57
Compound (SMILES): Cc1c(C(=O)N[C@@H]2CCCC[C@@H]2O)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OS(=O)(=O)CCC(F)(F)F)cc1
InChIKey: HJHWWMCYUBAEMZ-YADHBBJMSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in beta-galactosidase expressing CHOK1 cell membranes after 60 mins by scintillation spectrometry
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 620.48, ALogP 5.85, HBA 7, HBD 2, PSA 110.52, QED 0.31
Compound (SMILES): O=C(COc1ccc(C(=O)Nc2cccc(F)c2)cc1)NCc1ccc(OP(=O)(O)O)c(OP(=O)(O)O)c1
InChIKey: WAXRULNKFXABHC-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P42229
Assay: Displacement of 5-carboxyfluorescein-GY(PO3H2)LVLDKW from STAT5A SH2 domain (unknown origin) pretreated for 1 hr followed by fluorescent tracer addition after 1 hr by fluorescence polarization assay
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 570.36, ALogP 2.72, HBA 7, HBD 6, PSA 200.95, QED 0.19
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccns2)C3=O)ccc2c1COC2=O
InChIKey: UMVYPSXZCLWWSG-SFHVURJKSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK channel expressed in HEK293 cells after 30 mins by FLIPR based thallium flux assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 427.53, ALogP 2.67, HBA 7, HBD 1, PSA 82.97, QED 0.76
Compound (SMILES): Cc1cc(C(=O)N(C)C)cc(C2CCN(C(=O)c3cc(C(C)C)n[nH]3)C2)n1
InChIKey: YAVZAMCCDJRPBX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human N-terminal FLAG-tagged KDM5A expressed in baculovirus infected Sf9 insect cells using H3K4me3 peptide as substrate after 30 to 45 mins by TR-FRET assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 369.47, ALogP 2.57, HBA 4, HBD 1, PSA 82.19, QED 0.9
Compound (SMILES): Cc1cc(Nc2nccc3nc(-c4c(Cl)cccc4Cl)[nH]c23)ncn1
InChIKey: ONLCKHSHCLIXOC-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) by biochemical assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 371.23, ALogP 4.77, HBA 5, HBD 2, PSA 79.38, QED 0.54
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCSC)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: BVJNDGHKNAKDQJ-MAIMLSHVSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current after 5 mins at -70 mV holding potential by two electrode voltage clamp method
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 1503.84
Compound (SMILES): O=C(O)c1ccc2nc(N3CCC(OCc4c(-c5ccccc5OC(F)(F)F)noc4C4CC4)CC3)sc2c1
InChIKey: RPJGOVWDLAWXIW-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at recombinant human GST-tagged FXR ligand binding domain (193 to 472 residues) expressed in baculovirus infected insect cells assessed as induction of interaction with biotin labelled SRC-1 after 1 hr by HTRF assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 559.57, ALogP 6.61, HBA 8, HBD 1, PSA 97.92, QED 0.26
Compound (SMILES): O=C(OCc1ccccc1)N1CC[C@@H]2C[C@@H]1c1ccc(N3CCN(CC4CCCC4)CC3)cc12
InChIKey: FFEFPLRYPIORNK-UFHPHHKVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma1 receptor by PDSP assay
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 459.63, ALogP 5.57, HBA 4, HBD 0, PSA 36.02, QED 0.59
Compound (SMILES): Cc1cccc(Oc2ccc(N3CCC[C@H]3CC(=O)O)cc2)c1
InChIKey: XMOSMMITXIVLNE-INIZCTEOSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 311.38, ALogP 4.23, HBA 3, HBD 1, PSA 49.77, QED 0.9
Compound (SMILES): CCN(CC)c1nc(Nc2cccc(F)c2)nc(OCC(F)(F)C(F)F)n1
InChIKey: XUZLSLQOIKJMKJ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human CFTR expressed in FRT cells co-expressing YFP assessed as increase in forskolin-stimulated iodide influx measured after 10 mins for 2 to 12 sec by fluorescence assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 391.34, ALogP 3.88, HBA 6, HBD 1, PSA 63.17, QED 0.65
Compound (SMILES): COc1cnc2c(c1)C(=O)c1c-2n(CCCN2CCN(C)CC2)c(=O)c2cc([N+](=O)[O-])ccc12
InChIKey: INJUSSRMORXZTG-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant Tdp1 (unknown origin) assessed as decrease in hydrolysis of phosphodiester linkage between tyrosine residue and the 3' end of 5'-[32P]-DNA after 15 mins by PAGE analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 463.49, ALogP 2.16, HBA 9, HBD 0, PSA 110.81, QED 0.32
Compound (SMILES): CCOC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=NC1c1ccccc1Cl
InChIKey: GHTLWGXNRBNHAY-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of hepatitis B virus capsid assembly infected in human HepG2.215 cells assessed as reduction in viral DNA replication measured on day 7 by real time PCR analysis
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 446.96, ALogP 3.04, HBA 8, HBD 1, PSA 76.05, QED 0.69
Compound (SMILES): c1cc(-c2n[nH]c3ccc(C4CC4)cc23)cc(N2CCOCC2)n1
InChIKey: DJGCQGXDPNFJLZ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 (970 to 2527 residues) G2019S mutant expressed in baculovirus using fluorescein-ERM as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 320.4, ALogP 3.34, HBA 4, HBD 1, PSA 54.04, QED 0.8
Compound (SMILES): CN(C)[C@H]1CN([C@H]2CCc3ccc(F)cc32)C[C@@H]1c1cn(C)c2ccccc12
InChIKey: NPQDXPQRBHDPNH-NHTMILBNSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of OG(488) labeled probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 377.51, ALogP 4.33, HBA 3, HBD 0, PSA 11.41, QED 0.67
Compound (SMILES): Cc1ccc(CCCNC(=O)c2cc3ccc(O)cc3oc2=O)cc1
InChIKey: XMAOASZNRJCMLI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of recombinant human AKR1B10 using pyridine-3-aldehyde as substrate
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 337.38, ALogP 3.17, HBA 4, HBD 2, PSA 79.54, QED 0.55
Compound (SMILES): CC1(C)CN2CCC[C@]2(CNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)C1
InChIKey: XBIMZDZZPNFVOV-LJQANCHMSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of 50% inactivated human Nav1.5alpha expressed in HEK293 cells at holding potential of -60 mV incubated for 5 mins measured at 10 secs interval by PatchXpress electrophysiology assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 459.01, ALogP 4.41, HBA 6, HBD 2, PSA 74.33, QED 0.67
Compound (SMILES): CCN1CCN(c2ccc([C@H]3CN(Cc4c(C)cccc4F)C[C@@H]3N(C)C)cc2)CC1=O
InChIKey: GEHKBXSBIMMDPB-NOZRDPDXSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of pyrrolidine inhibitor-based oregon-green probe binding to GST-tagged EED (unknown origin) after 1 hr by assay explorer integrated LanthaScreen TR-FRET assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 438.59, ALogP 3.33, HBA 4, HBD 0, PSA 30.03, QED 0.69
Compound (SMILES): O=C(NCC(=O)N1CC(F)(F)C(F)(F)C1)Nc1ccc2cnccc2c1
InChIKey: UFDKSBSTTLCMOV-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of FLAG-tagged wild type human PRMT3 expressed in HEK293 cells assessed as decrease in exogenous H4R3 dimethylation level using GFP-tagged histone H4 as substrate after 24 hrs by Western blot analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 370.31, ALogP 2.47, HBA 3, HBD 2, PSA 74.33, QED 0.82
Compound (SMILES): Cc1cc(COc2cc(C(=O)N3CCC(N)CC3)nn2-c2ccc(C#N)cc2)on1
InChIKey: QPQBROFELPDTJR-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Reversible inhibition of human recombinant N-terminal truncated LSD1 (151 to 852 residues) expressed in Escherichia coli by SPR analysis
Measurement: Kd = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 406.45, ALogP 2.18, HBA 8, HBD 1, PSA 123.2, QED 0.69
Compound (SMILES): CC1(C)C(c2ccc(F)cc2)OC(=O)N1c1cccc(C#N)c1
InChIKey: RONKTULUXKEMAL-UHFFFAOYSA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920R3
Assay: Displacement of [3H]T-3364366 from D5D in rat liver microsomal membrane preincubated for 15 mins followed by radioligand addition measured after 150 mins by TopCount microscintillation counting assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 310.33, ALogP 4.17, HBA 3, HBD 0, PSA 53.33, QED 0.84
Compound (SMILES): O=C(Cc1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F)NCc1ccccn1
InChIKey: TVHPIXFCPRZFCB-REWPJTCUSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P21146
Assay: Inhibition of bovine GRK2 S670A mutant after 5 mins in presence of ATP by phosphorimaging assay
Measurement: IC50 = 6010 nM (pChEMBL 5.21999979019165)
Descriptors: MW 477.54, ALogP 3.58, HBA 6, HBD 2, PSA 81.71, QED 0.52
Compound (SMILES): COc1ccc(C2CN(c3nc(-c4ccncc4)cc(=O)n3C)CCN2)cc1OC
InChIKey: QAEYMQNCXINIFS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using prephosphorylated GS-1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spectrometric method
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 407.47, ALogP 2.01, HBA 8, HBD 1, PSA 81.51, QED 0.69
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CN(c2ccc(=O)n(C)n2)CCO3)ccc2c1COC2=O
InChIKey: ZSIKCYKFYFSXOV-FQEVSTJZSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK channel expressed in HEK293 cells after 30 mins by FLIPR based thallium flux assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 454.53, ALogP 1.16, HBA 9, HBD 1, PSA 97.13, QED 0.69
Compound (SMILES): O=C1/C(=C/c2ccc(CO)cc2)Oc2ccccc21
InChIKey: PABHGTXTQNQAPY-DHDCSXOGSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of recombinant GST-tagged DRAK2 (unknown origin) autophosphorylation after 2 hrs by ADP-glo assay
Measurement: IC50 = 11090 nM (pChEMBL 4.960000038146973)
Descriptors: MW 252.27, ALogP 2.8, HBA 3, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): Cl.NCCCN1N=C(/C=C/c2ccc(O)cc2)c2ccccc2N(Cc2ccc(-c3ccccc3)cc2)C1=O
InChIKey: REVSDLMBJLQMNI-QMGGKDRNSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Allosteric modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aorta assessed as change in human urotensin-2-mediated aortic ring contraction by measuring urotensin-2 pEC50 at 10'-5M preincubated for 15 mins followed by urotensin-2 addition (Rvb = 8.61 +/- 0.05 No_unit)
Measurement: EC50 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 502.62, ALogP 6.27, HBA 4, HBD 2, PSA 82.16, QED 0.3
Compound (SMILES): COc1ccc(NCc2ccc3c(c2)C(=O)C(=O)N3C(=O)c2ccccc2)cc1
InChIKey: YQIQREWAWUPUCT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 169.8 nM (pChEMBL 6.769999980926514)
Descriptors: MW 386.41, ALogP 3.68, HBA 5, HBD 1, PSA 75.71, QED 0.53
Compound (SMILES): NCC1OB(O)c2c3c(cc(Br)c21)OCO3.O=C(O)C(F)(F)F
InChIKey: HSJNKKFGBWXFCA-UHFFFAOYSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFV1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv N-terminal 6His-tagged LeuRS expressed in Escherichia coli BL21(DE3) assessed as L-[14C]leucine incorporation in to Escherichia coli tRNA after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 285.89
Compound (SMILES): Cc1n[nH]c2cc(Nc3nc(NC4CC4)c4occc4n3)ccc12
InChIKey: MDWXVGCLSBQVMP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of C-terminal His-tagged Syk catalytic domain (356 to 635 residues) (unknown origin) using biotin-TYR1 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 320.36, ALogP 3.73, HBA 6, HBD 3, PSA 91.66, QED 0.53
Compound (SMILES): Cc1ccc(N2CC(=O)C(c3nc4ccccc4c(=O)[nH]3)=C2N)cc1
InChIKey: LAPWLJOIMNTHAB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 25 mins
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 332.36, ALogP 1.95, HBA 5, HBD 2, PSA 92.08, QED 0.75
Compound (SMILES): C=CC(=O)N1C[C@H](C)C[C@@H](Nc2ncnc3[nH]ccc23)C1
InChIKey: TVXJKTOQQYIZSA-GHMZBOCLSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged cytoplasmic JAK3 catalytic domain (781 to 1124 residues) expressed in baculovirus expression system using FITC-KGGEEEEYFELVKK as substrate in presence of 1 mM ATP by microfluidic assay
Measurement: IC50 = 2021 nM (pChEMBL 5.690000057220459)
Descriptors: MW 285.35, ALogP 1.79, HBA 4, HBD 2, PSA 73.91, QED 0.84
Compound (SMILES): CON1C(=O)[C@@H](NC(=O)OCCCCC2CCCCC2)[C@H]1C
InChIKey: MIJBCTJKRMUSHY-OCCSQVGLSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human spleen NAAA expressed in HEK293 cells using PAMCA as substrate preincubated for 10 mins followed by substrate addition measured after 50 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 312.41, ALogP 2.62, HBA 4, HBD 1, PSA 67.87, QED 0.58
Compound (SMILES): O=S(=O)(NCCCCN1CC=C(c2c[nH]c3ccc(F)cc23)CC1)c1ccc2ccccc2c1
InChIKey: MWYBVUIRVLYACR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 477.61, ALogP 5.31, HBA 3, HBD 2, PSA 65.2, QED 0.34
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cc4ccccc4[nH]3)n2n1
InChIKey: CQZSVQKINMHLBO-ZDUSSCGKSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 321.38, ALogP 3.06, HBA 5, HBD 3, PSA 78.24, QED 0.53
Compound (SMILES): CC(C)[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)O)C1=O
InChIKey: QANQJKCDHBTYRV-NRFANRHFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.47, ALogP 4.15, HBA 3, HBD 1, PSA 69.97, QED 0.74
Compound (SMILES): CCCN1CC[C@H](N2C(=O)N(c3ccccc3Cl)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1
InChIKey: QLQIHEIFJBGOFX-VWLOTQADSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 180.7 nM (pChEMBL 6.739999771118164)
Descriptors: MW 575.16, ALogP 5.36, HBA 7, HBD 1, PSA 71.08, QED 0.41
Compound (SMILES): Cl.NC[C@H]1OB(O)c2c(OCCCO)ccc(Cl)c21
InChIKey: XXFQMVDLUFXDCG-SBSPUUFOSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFV1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv N-terminal 6His-tagged LeuRS expressed in Escherichia coli BL21(DE3) assessed as L-[14C]leucine incorporation in to Escherichia coli tRNA after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 271.51
Compound (SMILES): Cn1c(C(=O)Nc2ccccc2COc2ccc(OC3C[C@H]4CC[C@@H](C3)N4)cc2)cc2sccc21
InChIKey: CIDSRGYSMPCJCV-DETIRCLXSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as substrate incubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 487.63, ALogP 5.73, HBA 6, HBD 2, PSA 64.52, QED 0.35
Compound (SMILES): COc1cccc(CCc2ccc3nc(N)nc(N)c3n2)c1
InChIKey: WKNHZYQHSWGIMZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR using dihydrofolate as substrate after 15 mins in presence of NADPH
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 295.35, ALogP 1.98, HBA 6, HBD 2, PSA 99.94, QED 0.76
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)cc1)C(=O)O
InChIKey: GPMDDUDPGNYEJM-QFIPXVFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of full length recombinant human MMP13 expressed in mouse NSO cells using varying levels of fTHP-15 as substrate preincubated for 30 mins followed by substrate addition measured immediately by Lineweaver-Burk plot analysis
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 513.64, ALogP 3.61, HBA 6, HBD 3, PSA 129.22, QED 0.29
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1)N1Cc2ccccc2C1
InChIKey: MROJXVDHBFXQEX-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged human recombinant NAMPT using FK866 or isoindoline urea-based Oregon green (488) probe incubated for 3 hrs by TR-FRET assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 427.51, ALogP 3.59, HBA 4, HBD 1, PSA 68.78, QED 0.69
Compound (SMILES): O=C(C1=NNc2ncnn2C1(O)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1
InChIKey: QRVXFOMTHBLIHC-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 53400 nM (pChEMBL 4.269999980926514)
Descriptors: MW 411.24, ALogP 2.42, HBA 7, HBD 2, PSA 92.4, QED 0.6
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCc1ccc(N)cc1
InChIKey: JODGBKRCPNNYIC-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase assessed as reduction in conversion of H-Gln-AMC hydrobromide to pGlu-AMC preincubated with substrate for 10 mins followed by enzyme addition by pGAPase coupled fluorometry
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 453.61, ALogP 4.17, HBA 6, HBD 3, PSA 86.36, QED 0.23
Compound (SMILES): CN(C)/C=C/C(=O)c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIKey: WIIXGWHFMGSPBM-BQYQJAHWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 439.52, ALogP 1.55, HBA 10, HBD 1, PSA 95.95, QED 0.51
Compound (SMILES): COC(=O)[C@@H]1C[C@H](CC(C)C)N(C(=O)c2ccn(C)n2)[C@@]12C(=O)Nc1ccc(F)cc12
InChIKey: ACEIYKHZYVKPKO-KHJUTWJGSA-N
Target: U5 small nuclear ribonucleoprotein 200 kDa helicase (SINGLE PROTEIN), Homo sapiens
UniProt: O75643
Assay: Inhibition of full length recombinant human N-terminal His-tagged BRR2 RNA dependent ATPase activity expressed in baculovirus infected Sf9 cells using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 428.46, ALogP 2.46, HBA 6, HBD 1, PSA 93.53, QED 0.76
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: MLRIAJYDGAUANZ-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate preincubated for 30 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 320.26, ALogP 1.86, HBA 8, HBD 0, PSA 130.4, QED 0.45
Compound (SMILES): Cc1nn(-c2ccc(C#N)cc2)c(Oc2ccc(-c3nc4cc(C(N)=O)ccc4[nH]3)cc2)c1[N+](=O)[O-]
InChIKey: FSRCTQYWPKHECC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Chk2 (unknown origin) by ELISA based spectrophotometric analysis
Measurement: IC50 = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 479.46, ALogP 4.4, HBA 8, HBD 2, PSA 165.75, QED 0.27
Compound (SMILES): COc1ccc2c(c1)CN(C(=O)C1CCN(c3cc(Oc4ccc(F)cc4F)ncn3)CC1)CC2
InChIKey: MEPQERZLRAZRRY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at recombinant human M4 receptor expressed in CHO cells co-expressing Gqi5 by calcium mobilization assay
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 480.52, ALogP 4.36, HBA 6, HBD 0, PSA 67.79, QED 0.54
Compound (SMILES): O=c1c2c3c(sc2ncn1Cc1cccc(-c2ccccc2)c1)CC(NCCC1CCCCC1)CC3
InChIKey: QVSYOMVLNIDADN-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 end residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 497.71, ALogP 6.59, HBA 5, HBD 1, PSA 46.92, QED 0.31
Compound (SMILES): C[C@H](NC(=O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(Cl)c2)nc2ccccc12)c1ccccc1
InChIKey: AHCJCEUBJNDGRV-VWLOTQADSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in HEK293 cells assessed as inhibition of GSK634775A-induced calcium influx preincubated for 10 mins followed by GSK634775A addition by Fura-4 dye based FLIPR assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 567.18, ALogP 7.5, HBA 4, HBD 1, PSA 48.47, QED 0.25
Compound (SMILES): CCCCCCCN1[C@@H]2CC[C@@H]1CC(c1cccc(C(N)=O)c1)C2
InChIKey: WFRDJXWKISASKT-WOJBJXKFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DPN from recombinant human mu opioid receptor expressed in CHOK1 cell membranes
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 328.5, ALogP 4.47, HBA 2, HBD 1, PSA 46.33, QED 0.72
Compound (SMILES): N#CC1=C(N)N(Cc2ccccc2)C(NCc2ccccc2)=C([N+](=O)[O-])C12c1ccccc1-c1nc3ccc([N+](=O)[O-])cc3nc12
InChIKey: VTUGXCZRGXSART-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase (unknown origin) using acetylthiocholine as substrate preincubated for 20 mins followed by substrate addition by Ellmans method
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 608.62, ALogP 5.25, HBA 10, HBD 2, PSA 177.14, QED 0.18
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1Cc2cn(nn2)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)O
InChIKey: YFOIZXNCLHFEBR-URAFIAKLSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at EYFP-fused human MC3R expressed in HEK293 cells after 16 to 20 hrs by CRE-driven reporter assay
Measurement: EC50 = 122.6 nM (pChEMBL 6.909999847412109)
Descriptors: MW 1111.31
Compound (SMILES): COc1cc(Nc2cc(C)nc3nc(SCc4nc5ccccc5[nH]4)nn23)cc(OC)c1OC
InChIKey: JWDOAGVEAWCPHG-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in multidrug-resistant human SW620/Ad300 cells assessed as increase in reversal of resistance to paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 pre-incubated for 4 hrs followed by paclitaxel addition and measured after 72 hrs by MTT assay (Rvb = 4.23 +/- 0.6 uM)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 477.55, ALogP 4.37, HBA 10, HBD 2, PSA 111.48, QED 0.31
Compound (SMILES): O=c1c2ccc(Cl)cc2nc(-c2ccccc2)n1-c1nnc(-c2ccccc2)s1
InChIKey: VWIAGVWYSJBLRY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR preincubated for 5 mins with substrate followed by ATP addition measured after 30 mins by HTRF method
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 416.89, ALogP 5.22, HBA 6, HBD 0, PSA 60.67, QED 0.4
Compound (SMILES): C[N+](C)(C)CCc1ccc2c(c1)OCC2.O=C[O-]
InChIKey: TUUQWYATKPCDKK-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M2 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 206.31, ALogP 1.87, HBA 1, HBD 0, PSA 9.23, QED 0.69
Compound (SMILES): CC(=O)N1CCN(c2ccc([C@H]3CN(C4CCc5cccc(F)c54)C[C@@H]3N(C)C)cc2)CC1
InChIKey: HONKOMBKMLYRBQ-XWYQMZBESA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G401 cells assessed as reduction in H3K27 trymethylation measured after 6 days by alphaLISA method
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 450.6, ALogP 3.51, HBA 4, HBD 0, PSA 30.03, QED 0.71
Compound (SMILES): O=[N+]([O-])c1ccc(NCCN2CCC(Cc3ccccc3)CC2)cc1C(F)(F)F
InChIKey: JCKHKBBUDPZMOB-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from sigma 2 receptor (unknown origin) after 120 mins by liquid scintillation counting method
Measurement: Ki = 76.1 nM (pChEMBL 7.119999885559082)
Descriptors: MW 407.44, ALogP 4.98, HBA 4, HBD 1, PSA 58.41, QED 0.52
Compound (SMILES): CCCCCCCCCCCC(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CCC(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC(C)(Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)NC)C(=O)N[C@@H](CC(N)=O)C(=O)O)C(=O)O)CC1
InChIKey: IQEKJQLLVILLTE-PPOGYWQOSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZ39
Assay: Agonist activity at mouse NMUR2 expressed in CHO cells assessed as increase in intracellular calcium influx after 180 secs by Fluo 4-AM dye based FLIPR assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1875.33
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(NC2COC2)ncn1
InChIKey: ZKXZLIFRWWKZRY-KRWDZBQOSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in human Z138 cells assessed as reduction in symmetrical dimethylation of arginine containing substrate using SmD3 as substrate incubated for 4 days by In-cell western assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 383.45, ALogP 0.44, HBA 7, HBD 3, PSA 99.61, QED 0.64
Compound (SMILES): Clc1ccccc1NCc1nc(-c2ccncc2)n[nH]1
InChIKey: SCRQGWBROQONGF-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 to 553 residues) expressed in baculovirus expression system using STK 2-biotin as substrate measured after 60 mins by HTRF/TR-FRET assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 285.74, ALogP 3.13, HBA 4, HBD 2, PSA 66.49, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)[O-])cc1.O=C(NCCCCN1CC[N+]2(CCOc3ccccc32)CC1)c1cc2ccccn2n1
InChIKey: XPGSJIUQAJGTDW-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23990 from human D5 receptor expressed in HEK293T cell membranes
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 420.54, ALogP 2.56, HBA 5, HBD 1, PSA 58.87, QED 0.49
Compound (SMILES): O=C(Cc1ccc(OCC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)cc1)N1CCC1
InChIKey: JZWNOQPPTJNKSF-NFBKMPQASA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in CHO cells co-expressing Galpha15 assessed as increase in intracellular cAMP level after 60 mins by HTRF assay
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 455, ALogP 4.23, HBA 5, HBD 0, PSA 58.56, QED 0.6
Compound (SMILES): Nc1ncc2ccc(-c3ccc(NC(=S)Nc4ccc(OC(F)(F)F)cc4Br)cc3)cc2n1
InChIKey: UMGGFVAOWVEZEZ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2 (unknown origin) after 60 mins by ADP-Glo assay
Measurement: IC50 = 9.68 nM (pChEMBL 8.010000228881836)
Descriptors: MW 534.36, ALogP 6.35, HBA 5, HBD 3, PSA 85.09, QED 0.26
Compound (SMILES): C[C@@H](c1ccc(-c2ccccn2)cc1)N1CC[C@](CCCO)(c2ccccc2)OC1=O
InChIKey: GQELDQNCFLLRTB-RXFWQSSRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human omental adipocytes using [3H]cortisone as substrate preincubated for 1 hr followed by substrate addition measured after 3 to 4 hrs by scintillation proximity assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 416.52, ALogP 5.32, HBA 4, HBD 1, PSA 62.66, QED 0.57
Compound (SMILES): O=C(C1CCN(c2cc(Oc3cccc(F)c3)ncn2)CC1)N1CCc2ccccc2C1
InChIKey: LIKFVWGXKFGBBE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at recombinant human M4 receptor expressed in CHO cells co-expressing Gqi5 by calcium mobilization assay
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 432.5, ALogP 4.21, HBA 5, HBD 0, PSA 58.56, QED 0.62
Compound (SMILES): CC(C)c1cc2oc(=O)n(CCC(=O)O)c2cc1Cl.NC(CO)(CO)CO
InChIKey: VGEJHKWFVZPCTL-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of recombinant full-length human N-terminal GST tagged KMO expressed in baculovirus infected Sf9 insect cell membranes using L-kynurenine as substrate measured after 2 hrs in presence of NADPH by RapidFire mass spectrometric method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 283.71, ALogP 2.85, HBA 4, HBD 1, PSA 72.44, QED 0.94
Compound (SMILES): COc1ccc(C(=O)N(OCc2cccc(Cl)c2)C(C)C(=O)O)cc1
InChIKey: FKIZFOXAOIYHQH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley rat kidney ALR1 using sodium D-glucuronate as substrate by spectrophotometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.8, ALogP 3.4, HBA 4, HBD 1, PSA 76.07, QED 0.76
Compound (SMILES): O=c1cc(-c2ccc(OS(=O)(=O)[O-])cc2)oc2cc(OS(=O)(=O)[O-])cc(OC/C=C/COc3cc(OS(=O)(=O)[O-])cc4oc(-c5ccc(OS(=O)(=O)[O-])cc5)cc(=O)c34)c12.[Na+].[Na+].[Na+].[Na+]
InChIKey: QSHKRVQXWPBZFZ-MBCFVHIPSA-J
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using S1384 as substrate preincubated for 5 mins followed by substrate addition
Measurement: IC50 = 47600 nM (pChEMBL 4.320000171661377)
Descriptors: MW 912.81, ALogP 3.97, HBA 18, HBD 4, PSA 333.28, QED 0.08
Compound (SMILES): NC(=O)c1ccc(Oc2sc(C(N)=O)c3c2-c2sncc2CC3)cn1
InChIKey: FWXRRJODQJLGKY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in human SW620 cells assessed as decrease in STAT1 phosphorylation at Ser727 after 2 hrs by Western blot method
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 372.43, ALogP 2.36, HBA 7, HBD 2, PSA 121.19, QED 0.73
Compound (SMILES): C[C@@H]1CN(c2nc(N3CCOCC3)c3sc(-c4cnn(C)c4)cc3n2)C[C@H](C)O1
InChIKey: CZVGDPRMVBLABU-OKILXGFUSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human N-terminal FLAG-tagged mTOR (1362 to end residues) expressed in baculovirus infected Sf21 insect cells assessed as reduction in ULight-4E-BP1 phosphorylation after 30 mins by lance ultra assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 414.54, ALogP 2.54, HBA 9, HBD 0, PSA 68.54, QED 0.65
Compound (SMILES): O=C(O)C1CCN(c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C1
InChIKey: UQCQBIIVOAGZIQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 366.24, ALogP 4.48, HBA 3, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): CCN(C(=O)c1cc(C)ccc1-n1nccn1)[C@@H](C)Cn1cc(-c2ccc(F)cn2)nn1
InChIKey: YLBYPMTXVWAXOX-INIZCTEOSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells assessed as reduction in [Ala6,12]orexin-A-induced intracellular Ca2+ mobilization incubated for 30 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 1.93 nM (pChEMBL 8.710000038146973)
Descriptors: MW 434.48, ALogP 2.92, HBA 8, HBD 0, PSA 94.62, QED 0.44
Compound (SMILES): CCCC[S+]([O-])c1sc2nc(-c3nccs3)cc(-c3ccc(OCCO)cc3)c2c1N
InChIKey: DDVTXKLEPJCEAF-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of recombinant human C-terminal 6xHis-tagged 15-PGDH expressed in Escherichia coli using PGE2 as substrate after 15 mins in presence of NAD(+) by fluorescence assay
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 473.65, ALogP 4.95, HBA 8, HBD 2, PSA 104.32, QED 0.33
Compound (SMILES): O=c1cc(SCc2ccccn2)nc2ccccn12
InChIKey: BPQHMBSDSOMOQL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEPy from human mGlu5 expressed in HEK293FT cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 269.33, ALogP 2.38, HBA 5, HBD 0, PSA 47.26, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cccc(-c2cccnc2)c1
InChIKey: KBCISYCUHRRWQT-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human c-Kit using poly[Glu:Tyr] (4:1) as substrate measured after 2 hrs in presence of [33gammaP]ATP by P18 ion exchange chromatographic method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 587.65, ALogP 6.33, HBA 5, HBD 2, PSA 77.57, QED 0.26