lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1C(c2cc(-c3ccc(Cl)cc3)no2)=CS(=O)(=O)c2ccccc21
InChIKey: PZHRBJALLAOFPL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using tyramine as substrate incubated for 20 mins by fluorometric assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 371.8, ALogP 4.01, HBA 5, HBD 0, PSA 77.24, QED 0.68
Compound (SMILES): Cc1onc(-c2ccc(Oc3ccccc3)cc2)c1-c1ccc(Oc2ccccc2)cc1
InChIKey: MOZRPYMSZSJMMD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by colorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 419.48, ALogP 7.9, HBA 4, HBD 0, PSA 44.49, QED 0.28
Compound (SMILES): CCOc1cccc2c1OCC(=O)N[C@H]1CC[C@H](CC1)CC(=O)N[C@@H](c1cccnc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCc1ccc(cc1)OC2
InChIKey: DEJQDYOAOLOULF-YGGFKSLTSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (172-327) (unknown origin) using BIOTIN-AHXGQVGRQLAIIGDDINR-amide peptide by TR-FRET based BAK peptide displacement assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 747.89, ALogP 4.76, HBA 8, HBD 4, PSA 156.98, QED 0.23
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCCOc2ccccc2CN3)CNC1
InChIKey: GLOFAMHSVMGLKL-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 435.58, ALogP 3.81, HBA 8, HBD 3, PSA 88.4, QED 0.54
Compound (SMILES): O=C(CNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCN1CCN(c2ccc(-c3cnc(NCc4ccco4)n4cnnc34)cc2)CC1
InChIKey: XWEAJJXKEDCFNU-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to EED (75 to 441 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 759.83, ALogP 2.53, HBA 14, HBD 4, PSA 199.41, QED 0.1
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCCOc2ccccc2CN3)CCN(C)CC1
InChIKey: IWTCFRYCJSOPDP-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 477.66, ALogP 4.94, HBA 8, HBD 2, PSA 79.61, QED 0.51
Compound (SMILES): C[C@@H](n1ncc2cc(Cl)ccc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIKey: PLRIVCSVQZDBGC-MPBGBICISA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 431.83, ALogP 3.07, HBA 7, HBD 1, PSA 85.83, QED 0.52
Compound (SMILES): CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C[C@@H]21
InChIKey: YMOPRQMXQVOCDN-WSHBUQBJSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 556.49, ALogP 3.82, HBA 4, HBD 2, PSA 95.58, QED 0.48
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccccc4NC(=O)c4ccc6[nH]ccc6c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: LZISOVVRCWGXJQ-MRNHVLJSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat MOR receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 615.77, ALogP 6.82, HBA 5, HBD 2, PSA 75.82, QED 0.24
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OC3CN(CC[S+]([O-])CCCC(F)(F)C(F)(F)F)C3)cc2F)N1CC(F)(F)F
InChIKey: NTMQDWOMOBXKCQ-UKSUMOQTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to Estrogen receptor in human MCF7 cells assessed as inhibition constant incubated for 24 hrs in presence of [3H]-estradiol by scintillation counting analysis
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 687.64, ALogP 7.13, HBA 4, HBD 1, PSA 54.56, QED 0.17
Compound (SMILES): C[C@@H](CN)Nc1nc(-c2c[nH]c3c(P(C)(C)=O)c(C#N)ccc23)c2sccc2n1
InChIKey: JUTPXYDDNXBENH-NSHDSACASA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus infected insect cells preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 424.47, ALogP 3.72, HBA 7, HBD 3, PSA 120.48, QED 0.42
Compound (SMILES): Clc1ccc2c(c1)CC1(Cc3nnc([C@H]4CC[C@@H](Oc5ccccn5)CC4)n3-2)OCCO1
InChIKey: LFXCGLFTXRJJLT-UWUNEBHHSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1A receptor assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 452.94, ALogP 4.26, HBA 7, HBD 0, PSA 71.29, QED 0.59
Compound (SMILES): Nc1cc(OC(F)(F)F)ccc1C(=O)N1CCC(c2c(F)cnc3[nH]c(C4CCOCC4)nc23)CC1
InChIKey: LCMSSFWQNBGPNE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of ERK5 in human SN12C cells assessed as luciferase activity by Bright-Glo luminescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 507.49, ALogP 4.49, HBA 6, HBD 2, PSA 106.36, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2coc3ccccc3c2=O)c(F)c1
InChIKey: XZJTXLBTECDTKJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 572.5 nM (pChEMBL 6.239999771118164)
Descriptors: MW 362.34, ALogP 1.83, HBA 5, HBD 2, PSA 119.47, QED 0.74
Compound (SMILES): COc1ccc2[nH]c(=O)c(C(c3nnnn3CCc3ccccc3)N3CCN(C)CC3)cc2c1
InChIKey: JHBTZOWHCPKWQR-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Positive allosteric modulation of EAAT2 (unknown origin) transfected in African green monkey COS-7 cells assessed as increase in glutamate uptake preincubated for 10 mins followed by 3-H-L-glutamate addition and measured after 10 mins by scintillation counter analysis
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 459.55, ALogP 2.1, HBA 8, HBD 1, PSA 92.17, QED 0.45
Compound (SMILES): OCC1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: UUBWUVRUWLCZIU-IMVGXKCNSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1A receptor assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 424.93, ALogP 4.13, HBA 6, HBD 1, PSA 73.06, QED 0.68
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1sc(Nc2ccc(F)c(F)c2)nc1N
InChIKey: FEDXBZRMQHADMM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha7 nAChR expressed in xenopus laevis oocytes assessed as increase in acetylcholine induced channel current amplitude at -90 mV holding potential measured after 24 to 72 hrs by two-electrode voltage clamp recording method
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 394.83, ALogP 4.96, HBA 5, HBD 3, PSA 80.04, QED 0.58
Compound (SMILES): C[C@H](N)C(=O)N1C[C@H](CCB(O)O)C[C@](N)(C(=O)O)C1
InChIKey: PQGFLCPJFFDDGN-VAOFZXAKSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant ARG1 expressed in Escherichia coli using L-arginine hydrochloride as substrate assessed as inhibition of urea production incubated for 20 mins by colorimetric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.13
Compound (SMILES): Clc1ccccc1CNC1=Nc2ccccc2NC12CCNCC2
InChIKey: NSVOREQCWCWHCQ-UHFFFAOYSA-N
Target: Acetyl-CoA acetyltransferase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BWD1
Assay: Inhibition of Acetyl-CoA acetyltransferase (unknown origin)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 340.86, ALogP 3.71, HBA 4, HBD 3, PSA 48.45, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)C2(c3ccccc3C(C)C)CN(CCN)C2)c(OC(F)F)n1
InChIKey: ZRBJBOWJTUPIJC-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPAR1 in Tango EDG2-bla U2OS human cells assessed as LPA-induced beta-arrestin-2 recruitment pretreated with compound for 30 mins followed by LPA-induction and measured after 16 hrs by FRET assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 418.49, ALogP 3.27, HBA 5, HBD 2, PSA 80.48, QED 0.69
Compound (SMILES): CN(CCc1cccnc1)Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1
InChIKey: XPTUUTSFMHAOPS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 430.5, ALogP 3.93, HBA 6, HBD 1, PSA 75.8, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(C2NC(=S)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc1
InChIKey: HSLWYKOYZUIXSB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 449.56, ALogP 3.15, HBA 4, HBD 3, PSA 101.29, QED 0.41
Compound (SMILES): CC(C)[C@H]1CN(C2CCN(c3ccccn3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIKey: FIGSRWGVFPFSKA-XZOQPEGZSA-N
Target: Chitinase-3-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36222
Assay: Displacement of biotinylated ((2R,5S)-5-(4-chlorobenzyl)-4-(1-(pyridin-2-yl)piperidin-4-yl)morpholin-2-yl)methyl 41-oxo-45-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol4-yl)-4,7,10,13,16,19,22,25,28,31,34,37-dodecaoxa-40-azapentatetracontanoate from human His-tagged CHI3L1 (1 to 383 residues) expressed in HEK293F cells incubated for 1 hr by competitive AlphaScreen assay
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 413.99, ALogP 4.67, HBA 4, HBD 0, PSA 28.6, QED 0.71
Compound (SMILES): CCc1nn(CC(=O)NC2CCCNC2)c(=O)c2cc3sccc3n12
InChIKey: RCIOHMFZZXKXAW-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-differentiated human THP-1 cells assessed as reduction in IL-1beta release preincubated with compound for 1 hrs followed by nigericin addition and measured after 3 hrs by HTRF assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 359.46, ALogP 1.14, HBA 7, HBD 2, PSA 80.43, QED 0.73
Compound (SMILES): Cc1cccc(-c2ncncc2C(=O)N2CCC[C@H]2Cc2cccc(-n3nccn3)c2)c1
InChIKey: RNTJSBLRSNYOCE-NRFANRHFSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells preincubated for 120 mins followed by orexin-A addition by FLIPR assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 424.51, ALogP 3.88, HBA 6, HBD 0, PSA 76.8, QED 0.49
Compound (SMILES): O=C(COc1ccc(Cl)c(F)c1)NC12CC(c3nnc([C@H]4C[C@@H](OC(F)(F)F)C4)o3)(C1)C2
InChIKey: KGURKOOZAILBDB-BCSAWQMYSA-N
Target: Cyclic AMP-dependent transcription factor ATF-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P18848
Assay: Activation of ATF4 ( unknown origin) expressed in human H4 cells incubated for 24 hrs by reporter gene assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 475.83, ALogP 4.01, HBA 6, HBD 1, PSA 86.48, QED 0.61
Compound (SMILES): COc1ccc(Cc2nnc3ccc(-c4ccc5c(c4)C(=O)CCO5)nn23)cc1O
InChIKey: MRPGPQKREZTBPU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) preincubated for 10 mins followed by substrate and ATP addition measured after 50 mins by fluorescence based microtiter-plate reader analysis
Measurement: IC50 = 737.1 nM (pChEMBL 6.130000114440918)
Descriptors: MW 402.41, ALogP 3.06, HBA 8, HBD 1, PSA 98.84, QED 0.56
Compound (SMILES): CC(=O)N[C@H]1CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cccc4ccccc24)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N(C)C)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)CSCCC3=O
InChIKey: JVQRJDOLMYXSMT-FHTXGMEWSA-N
Target: Thymic stromal lymphopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: Q969D9
Assay: Binding affinity to TEV cleavable N-terminal 6xHN/ C-terminal Avi-tagged biotinylated human TSLP (29 to 159 residues) transfected in human Expi293F cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 1964.26
Compound (SMILES): O=C(COc1ccc(Cl)c(F)c1)NC12CC(c3cn([C@H]4C[C@@H](OC(F)(F)F)C4)nn3)(C1)C2
InChIKey: VHBZPBMOCNWRBW-WCJFWOOYSA-N
Target: Cyclic AMP-dependent transcription factor ATF-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P18848
Assay: Activation of ATF4 ( unknown origin) expressed in human H4 cells incubated for 24 hrs by reporter gene assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 474.84, ALogP 3.68, HBA 6, HBD 1, PSA 78.27, QED 0.62
Compound (SMILES): NCCC[C@H](N)C(=O)N1C[C@@H](CCB(O)O)C[C@](N)(C(=O)O)C1
InChIKey: TZXQGRFUJRTFTN-OUJBWJOFSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant ARG1 expressed in Escherichia coli using L-arginine hydrochloride as substrate assessed as inhibition of urea production incubated for 20 mins by colorimetric analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 330.19
Compound (SMILES): Fc1cncc(-c2ccc3[nH]c4ncnc(N[C@H]5CC[C@H](N6CCOCC6)CC5)c4c3c2)c1
InChIKey: AZVHFQGMBNTAIV-MXVIHJGJSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using KKRNRTLTK as substrate in presence of [gamma-33P]-ATP by hotspot kinase assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 446.53, ALogP 4.37, HBA 6, HBD 2, PSA 78.96, QED 0.48
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2ccc(NC(=N)N)cc2)NC1=O
InChIKey: JWRMFNBMGCPGRS-CKWFMCAISA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta-5 in human erythrocytes using Suc-LLVY-AMC as substrate by AK-740 assay
Measurement: Ki = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 659.88, ALogP 4.23, HBA 5, HBD 7, PSA 178.3, QED 0.08
Compound (SMILES): O=C1[C@H](c2cccc(F)c2)[C@@H](c2ccc3c(c2)OCO3)N1C1CCN(C(=O)n2cncn2)CC1
InChIKey: GIFICQJBRKTWAA-FGZHOGPDSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL (1 to 303 residues) expressed in human HeLa cells using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 20 mins by scintillation counting analysis
Measurement: IC50 = 16.92 nM (pChEMBL 7.769999980926514)
Descriptors: MW 463.47, ALogP 2.95, HBA 7, HBD 0, PSA 89.79, QED 0.56
Compound (SMILES): CCCCCCCCCc1cccc(=O)[nH]1
InChIKey: ZPCORIWZFVWHFB-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HTLA cells assessed as beta-arrestin recruitment incubated for 1 day by PRESTO-Tango assay
Measurement: EC50 = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 221.34, ALogP 3.67, HBA 1, HBD 1, PSA 32.86, QED 0.67
Compound (SMILES): CCN1CCN(Cc2cc(C(=O)Nc3ccc(C)c(NC(=O)c4cc(C)on4)c3)cc(C(F)(F)F)c2)CC1
InChIKey: HAEDITYQCPBMOC-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R using pEY as substrate incubated for 40 mins in presence of [gamma33P]-ATP by scintillation counting
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 529.56, ALogP 4.95, HBA 6, HBD 2, PSA 90.71, QED 0.45
Compound (SMILES): O=C(NCCCNc1c2c(nc3ccccc13)CCCC2)Oc1ccc(-c2cc3cccnc3[nH]2)cc1
InChIKey: SSRMKEPFFMWMTN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE incubated for 10 mins
Measurement: IC50 = 232.7 nM (pChEMBL 6.630000114440918)
Descriptors: MW 491.6, ALogP 6.25, HBA 5, HBD 3, PSA 91.93, QED 0.23
Compound (SMILES): CC(C)(C)OC(=O)c1ccc(NC23CC4CC(CC(C4)C2)C3)c(N)c1
InChIKey: MWDVKLQGOCMJGQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX (unknown origin)
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 342.48, ALogP 4.6, HBA 4, HBD 2, PSA 64.35, QED 0.62
Compound (SMILES): CCOC(=O)C(=O)N1CCC(N2CCOC(c3ccccc3OC)c3cc(Cl)ccc3N(CC(C)(C)C)C(=O)CC2=O)CC1
InChIKey: IYTPVIXASNGNST-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes using [3H] farnesyl pyrophosphate as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by liquid scintillation counter analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 628.17, ALogP 4.62, HBA 7, HBD 0, PSA 105.69, QED 0.27
Compound (SMILES): CCn1cnc2c(NCc3ccc(-n4cccn4)nc3)nc(-c3ccc(N)nc3)nc21
InChIKey: JBBIEYCIXHXYTR-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of recombinant human CDK12/Cyclin K using RNA Pol II-CTD as substrate preincubated for ~20 mins followed by 33P-ATP addition measured after 120 mins by HotSpot kinase assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 412.46, ALogP 2.68, HBA 10, HBD 2, PSA 125.25, QED 0.44
Compound (SMILES): C[C@@H](Nc1cc(N2CCN(C(N)=O)CC2)nc2nc(C3CCCC3)nn12)c1ccc2ccccc2c1
InChIKey: KDMDXEONQUZTMX-GOSISDBHSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3R expressed in HEK293 cells incubated for 18 hrs by Fluo-4 dye based microplate reader assay
Measurement: IC50 = 74.5 nM (pChEMBL 7.130000114440918)
Descriptors: MW 484.61, ALogP 4.31, HBA 7, HBD 2, PSA 104.68, QED 0.44
Compound (SMILES): Cc1ccc(OCCN)cc1C(=O)N[C@H](C)c1cccc(-c2ccnn2C)c1
InChIKey: LRPKQPPAELYFCW-MRXNPFEDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 PLpro expressed in Escherichia coli BL21 (DE3) cells preincubated for 30 mins followed by substrate addition and measured after 1 hrs by FRET assay
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 378.48, ALogP 3.22, HBA 5, HBD 2, PSA 82.17, QED 0.66
Compound (SMILES): CCC(=O)Nc1cc2c(Oc3ccc(NC(=O)c4sc(-c5ccccc5)nc4C)cc3F)cccc2cc1OC
InChIKey: PNZTVZZDUIOMNT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 3898 nM (pChEMBL 5.409999847412109)
Descriptors: MW 555.63, ALogP 7.81, HBA 6, HBD 2, PSA 89.55, QED 0.2
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1
InChIKey: UBFAJFSUYSRACR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 573.48, ALogP 3.54, HBA 6, HBD 2, PSA 144.07, QED 0.36
Compound (SMILES): O=C1c2cccc3c(Br)ccc(c23)C(=O)N1Cc1ccncc1
InChIKey: APFRVLGSTBFNFO-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ER as substrate in presence of NADPH by fluorescence based assay
Measurement: IC50 = 1.42 nM (pChEMBL 8.850000381469727)
Descriptors: MW 367.2, ALogP 3.79, HBA 3, HBD 0, PSA 50.27, QED 0.65
Compound (SMILES): Cl.Nc1c2c(nc3ccc(Oc4ccc(Cl)cc4)cc13)CCCCC2
InChIKey: KORNXNRKSYGQII-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by spectrophotometric Ellman's method
Measurement: IC50 = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 338.84, ALogP 5.53, HBA 3, HBD 1, PSA 48.14, QED 0.62
Compound (SMILES): Cc1cccc(CC2(C(=O)N[C@@H]3CCN(C)C3)CC2)c1
InChIKey: YANVXLKZDCQEBM-OAHLLOKOSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Agonist activity at SSTR4 (unknown origin) expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cellular cAMP level incubated for 30 mins by HTRF analysis
Measurement: EC50 = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 272.39, ALogP 2.14, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): CCOC(=O)C1=C(c2ccc(Cl)cc2)NC(=S)NC1c1ccc(S(N)(=O)=O)cc1
InChIKey: JBGQCEANEMDCFH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 451.96, ALogP 2.48, HBA 5, HBD 3, PSA 110.52, QED 0.47
Compound (SMILES): CCOc1ccc(CCc2cc(O)cc(=O)[nH]2)cc1
InChIKey: KYWJKSPALVBQAM-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HTLA cells assessed as beta-arrestin recruitment incubated for 1 day by PRESTO-Tango assay
Measurement: EC50 = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 259.3, ALogP 2.26, HBA 3, HBD 2, PSA 62.32, QED 0.87
Compound (SMILES): FC[C@@H]1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: LMPMIUFHDQUNNG-GPMSIDNRSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1A receptor assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 426.92, ALogP 5.11, HBA 5, HBD 0, PSA 52.83, QED 0.58
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)Nc1ccc2c(=O)n3c(nc2c1)CCC3
InChIKey: SGRDUJNYDROTIA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pre-incubated for 30 mins followed by substrate addition and measured after 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 482.44, ALogP 2.16, HBA 7, HBD 2, PSA 119.39, QED 0.56
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(=O)N2CCn3ncc(Cl)c3C2)c2nc(C)c(C)nc21
InChIKey: RCZSZJJTBZOSDT-UHFFFAOYSA-N
Target: Myelin transcription factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01538
Assay: Inhibition of human recombinant MYT1 incubated for 60 mins in presence of tracer178 by HTRF analysis
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 465.95, ALogP 3.45, HBA 8, HBD 2, PSA 115.09, QED 0.47
Compound (SMILES): CN1CCC(NC(=O)Nc2ccc(/C=C/c3ccc4c(c3)OCO4)cc2)CC1
InChIKey: STHPZRMZXXSREZ-NSCUHMNNSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse brain sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition by LC-MS analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 379.46, ALogP 3.8, HBA 4, HBD 2, PSA 62.83, QED 0.79
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)Nc1ccc2c(c1)CNC2=O
InChIKey: WLYIDVRUQGGLFL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by ADP-glo plus luminescence assay
Measurement: IC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 516.56, ALogP 2.1, HBA 9, HBD 3, PSA 133.84, QED 0.47
Compound (SMILES): Cc1ccccc1Nc1nc(N)c(C(=O)Nc2c(C)cccc2Cl)s1
InChIKey: ZFRAXRNBINGWKC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha7 nAChR expressed in xenopus laevis oocytes assessed as increase in acetylcholine induced channel current amplitude at -90 mV holding potential measured after 24 to 72 hrs by two-electrode voltage clamp recording method
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 372.88, ALogP 4.99, HBA 5, HBD 3, PSA 80.04, QED 0.6
Compound (SMILES): COc1cccc2sc(-c3cc(C)cc4nc(OC(F)F)cnc34)nc12
InChIKey: DKNSOEOLKOLDKK-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full length human PAR4 expressed in HEK293 cells measured after 30 mins by FLIPR calcium mobilization assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 373.38, ALogP 4.82, HBA 6, HBD 0, PSA 57.13, QED 0.51
Compound (SMILES): CCNc1nc(=O)c2c([nH]1)CCN(Cc1ccccc1)C2
InChIKey: KFCZMGFKXDFIIG-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human Casein lysing protease P (HsClpP) assessed as increase in peptidase activity using fluorescent peptide AC-WLA-AMC as substrate measured after 2 hrs by SDS-PAGE/Kamus brilliant blue assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.36, ALogP 1.76, HBA 4, HBD 2, PSA 61.02, QED 0.9
Compound (SMILES): O=C(NC1(C(=O)Nc2ccc(Br)cc2)CCCCC1)Oc1ccccc1
InChIKey: GWDWABYXIOMWCC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of TRPV1 channel activation by calcium uptake assay
Measurement: IC50 = 446.8 nM (pChEMBL 6.349999904632568)
Descriptors: MW 417.3, ALogP 4.88, HBA 3, HBD 2, PSA 67.43, QED 0.75
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1cc2c(cc1-c1ccnn1C)NC(=O)C2=C(C)C
InChIKey: VPNVCLHAUOIPEW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 438.51, ALogP 3.64, HBA 6, HBD 2, PSA 102.32, QED 0.59
Compound (SMILES): CC(C)C[C@@H](N)C(=O)Nc1ccc(-c2ccnc(N)c2)cc1
InChIKey: BDGCJKIRXZYKNK-OAHLLOKOSA-N
Target: Citron Rho-interacting kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14578
Assay: Inhibition of human recombinant CITK kinase domain assessed as phosphorylation of substrate ULight-ARTKQTARKSTGGKAPRICQLAGC measured after 30 mins by LANCE TR-FRET assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 298.39, ALogP 2.64, HBA 4, HBD 3, PSA 94.03, QED 0.79
Compound (SMILES): N[C@@]1(C(=O)O)CCC[C@@H](CCB(O)O)C1
InChIKey: AWYCZBZTFVAVLN-CBAPKCEASA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant ARG1 expressed in Escherichia coli using L-arginine hydrochloride as substrate assessed as inhibition of urea production incubated for 20 mins by colorimetric analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 215.06
Compound (SMILES): CCCc1cc(=O)[nH]c(SC(C(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)c2ccccc2)n1
InChIKey: OAPUQVIRIXXXRJ-UHFFFAOYSA-N
Target: NAD-dependent protein lipoamidase sirtuin-4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6E7
Assay: Inhibition of N-terminal His-tagged recombinant human Sirt4 (25 to 314 residues) expressed in Escherichia coli CodonPlus(DE3) cells using Fluo-HMG-Lys as substrate preincubated for 20 mins followed by NAM addition and measured after 45 mins in presence of NAD+ by fluorescence based assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 571.66, ALogP 4.39, HBA 10, HBD 2, PSA 165.02, QED 0.12
Compound (SMILES): COc1ccc(CC(O)CN2CCCN(CCSC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: DKNRGLKLBAIYLH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatum incubated for 120 mins by scintillation counting analysis
Measurement: Ki = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 526.69, ALogP 5.41, HBA 5, HBD 1, PSA 35.94, QED 0.36
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCCC(CC#N)C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: XBUWVXMAWVXPJO-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal biotinylated Avi-tagged Cbl-b (36 to 427 residues) (unknown origin) by SPR assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 564.61, ALogP 4.63, HBA 7, HBD 0, PSA 87.28, QED 0.42
Compound (SMILES): NCc1cccc(CN2CCC(CCN3C(=O)c4ccccc4C3=O)CC2)c1
InChIKey: DZKMYURRASXCLH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 377.49, ALogP 3.04, HBA 4, HBD 1, PSA 66.64, QED 0.79
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCNC[C@H]2Cc2cccc(-n3nccn3)c2)c1
InChIKey: SSBGDZDWZASOAJ-HXUWFJFHSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells preincubated for 120 mins followed by orexin-A addition by FLIPR assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 428.5, ALogP 1.81, HBA 8, HBD 1, PSA 93.76, QED 0.52
Compound (SMILES): CC(C)CCC(=O)Oc1ccc(/C=C/C=C2C(=O)NC(=O)NC2=O)cc1
InChIKey: WMZJJBVQNGPOLH-ONEGZZNKSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A N24 deletion mutant using Abz-LPATG-Dnp as substrate preincubated for 20 mins followed by substrate addition by FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 356.38, ALogP 2.33, HBA 5, HBD 2, PSA 101.57, QED 0.35
Compound (SMILES): CC(C)(COCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O)C2(C)C)C(C)(C)C
InChIKey: CQTRENMCUBMCPU-AEQZNLLOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease expressed in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 30 mins followed by substrate addition and measured after 5 mins by fluorescence based analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 878.04, ALogP 2.23, HBA 11, HBD 5, PSA 238.72, QED 0.08
Compound (SMILES): CC1(C)C[C@@H](C(=O)N[C@H](C=O)C[C@@H]2CCNC2=O)N(C(=O)c2cc3ccccc3[nH]2)C1
InChIKey: KVCQNIVHLQSAIT-BXWFABGCSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal 6-his tagged SARS-CoV-2 main protease expressed in Escherichia coli BL-21-Gold(DE3) cells using DabcylKTSAVLQSGFRKM-(Edan) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based Spectramax M2e microplate reader based analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 424.5, ALogP 1.62, HBA 4, HBD 3, PSA 111.37, QED 0.61
Compound (SMILES): COC(=O)N1CCC(c2ccc(Nc3nccc(-c4ccc5nc(N6C[C@@H]7C[C@H]6CO7)ncc5c4)n3)cn2)CC1
InChIKey: RHQYOYCEANHCQU-GOTSBHOMSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Inhibition of STK17A (unknown origin) in presence of ATP
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 538.61, ALogP 4.15, HBA 10, HBD 1, PSA 118.49, QED 0.4
Compound (SMILES): CC(C)n1c(=O)n(C)c2cnc3ccc(-c4ccc(OCCCN5CC[C@H](F)C5)nc4)cc3c21
InChIKey: XLPVOXIJSJCXCX-FQEVSTJZSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human HT-29 cells incubated for 2 hrs by Alexa Fluor 488/Hoeschst staining based plate reader assay
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 463.56, ALogP 4.34, HBA 7, HBD 0, PSA 65.18, QED 0.38
Compound (SMILES): CC(F)(F)CC[C@H](NC(=O)[C@@H]1CC2(CCCCC2)CN1C(=O)c1cc2ccccc2[nH]1)C(=O)C(=O)NC1CC1
InChIKey: ORNINZBRLIIXGA-GMAHTHKFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of wild type recombinant SARS-CoV-2 3CLpro (1 to 306 residues) expressed in Escherichia coli (DE3) competent cells using CP488-ESATLQSGLRKAK-(CPQ2)-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 4 hrs by FRET assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 542.63, ALogP 4.1, HBA 4, HBD 3, PSA 111.37, QED 0.41
Compound (SMILES): COc1c(F)cc2cc1Nc1ncc(C(F)(F)F)c(n1)NCCCCN(C)C2=O
InChIKey: VBWNTPWHUSPOGJ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type human LRRK2 using [RLGRDKYKTLRQIRQ] peptide substrate by [Gamma33P]-ATP assay
Measurement: IC50 = 8.15 nM (pChEMBL 8.09000015258789)
Descriptors: MW 413.38, ALogP 3.66, HBA 6, HBD 2, PSA 79.38, QED 0.7
Compound (SMILES): CCCCCCCCCc1cc(=O)cc[nH]1
InChIKey: AEGCBSTVHNMLRD-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HTLA cells assessed as beta-arrestin recruitment incubated for 1 day by PRESTO-Tango assay
Measurement: EC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 221.34, ALogP 3.67, HBA 1, HBD 1, PSA 32.86, QED 0.67
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccccc4NC(=O)C4CC4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: ZWBSNPBZZCTGRR-FBPOBTEMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat MOR receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 540.7, ALogP 5.44, HBA 5, HBD 1, PSA 60.03, QED 0.51
Compound (SMILES): CSCC[C@H](N)C(=O)N1C[C@@H](CCB(O)O)C[C@](N)(C(=O)O)C1
InChIKey: KQJMGDWBTKFKFS-OUJBWJOFSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant ARG1 expressed in Escherichia coli using L-arginine hydrochloride as substrate assessed as inhibition of urea production incubated for 20 mins by colorimetric analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 347.25
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CCCCN)c2n1
InChIKey: ZXXFGNYOXQAAKX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 626.16, ALogP 5.81, HBA 10, HBD 2, PSA 120.42, QED 0.19
Compound (SMILES): CC(C)n1c(=O)n(C)c2cnc3ccc(-c4ccc(OCCCN5CCC(F)CC5)nc4)cc3c21
InChIKey: QKOHIWSFXOZYFM-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human HT-29 cells incubated for 2 hrs by Alexa Fluor 488/Hoeschst staining based plate reader assay
Measurement: IC50 = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 477.58, ALogP 4.73, HBA 7, HBD 0, PSA 65.18, QED 0.36
Compound (SMILES): O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1CC2(CC2)CN1C(=O)c1cc2ccccc2[nH]1
InChIKey: JFBZMWJNUMOWIE-BXWFABGCSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal 6-his tagged SARS-CoV-2 main protease expressed in Escherichia coli BL-21-Gold(DE3) cells using DabcylKTSAVLQSGFRKM-(Edan) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based Spectramax M2e microplate reader based analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 422.49, ALogP 1.37, HBA 4, HBD 3, PSA 111.37, QED 0.61
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)CCCc4ccsc4)cc3F)c2cc1NC(=O)CCC(C)C
InChIKey: IHLMEEINVSWSRJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 550.66, ALogP 6.97, HBA 7, HBD 2, PSA 102.44, QED 0.2
Compound (SMILES): COc1ncc(-c2cc(OCCCOc3ccc(C(=O)Nc4ccccc4N)cc3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: FAHHXCWHXGBIOW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 726.76, ALogP 6.77, HBA 10, HBD 3, PSA 167.65, QED 0.09
Compound (SMILES): Cc1ccc(NC(=O)C[C@H](Cc2nccs2)c2nnc([C@H]3C[C@@H](CC(C)C)C3)n2C2CC2)c(C)c1
InChIKey: YEEPMMLFNJPPJA-BHIFYINESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of GAL4 DNA-binding domain fused RORgamma (unknown origin) transfected in CHO-K1 cells incubated for 2 days by luciferase assay
Measurement: EC50 < 32 nM (pChEMBL 7.494999885559082)
Descriptors: MW 491.71, ALogP 6.58, HBA 6, HBD 1, PSA 72.7, QED 0.35
Compound (SMILES): Cc1ccccc1C(=O)c1cn(-c2ccc(C(=O)O)s2)c2ccccc12
InChIKey: HTYHUPHJFLUFCB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of N-terminal his6-tagged human recombinant RORgamma LBD (261 to 518 residues) expressed in Sf9 insect cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 361.42, ALogP 4.93, HBA 4, HBD 1, PSA 59.3, QED 0.52
Compound (SMILES): C=CC(=O)Nc1ccccc1-c1ccc(NC(=O)c2ccc(S(C)(=O)=O)cc2)cc1C
InChIKey: GYOIQROHCVEDIP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of Gal4-fused RORgamma LBD (unknown origin) expressed in HEK293T cells incubated for 48 hrs by luciferase based assay
Measurement: IC50 = 5710 nM (pChEMBL 5.239999771118164)
Descriptors: MW 434.52, ALogP 4.44, HBA 4, HBD 2, PSA 92.34, QED 0.56
Compound (SMILES): O=C(O)CCCCCCCN1C(=O)/C(=C2/C(=O)Nc3ccccc32)c2cc(Br)ccc21
InChIKey: VXLDJPBCISCRLG-QURGRASLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 main protease expressed in Escherichia coli BL21 DE3 expression cells using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 10 to 15 mins followed by substrate addition by FRET assay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 483.36, ALogP 5.08, HBA 3, HBD 2, PSA 86.71, QED 0.4
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)N2CCOc3cccnc32)c1
InChIKey: WKQGYDSQKWQBHO-CQSZACIVSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b (unknown origin) using fluorophore-labeled probe by TR-FRET based Cb1-b displacement assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 378.44, ALogP 2.99, HBA 6, HBD 1, PSA 85.17, QED 0.75
Compound (SMILES): COc1cc(OC)cc(-c2ccc3nc(Nc4ncccc4[N+](=O)[O-])ncc3c2)c1
InChIKey: KGGGMWDQUYHPHT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal GST tagged cytoplasmic domain human FGFR4 (460 to 802 residues) expressed in Escherichia coli BL21 (DE3) using CSox as substrate incubated for 240 mins in presence of ATP by hotspot assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 403.4, ALogP 4.36, HBA 8, HBD 1, PSA 112.3, QED 0.37
Compound (SMILES): CN1CCC(n2cc(-c3nc(NC4CCN(S(C)(=O)=O)CC4)ncc3C(F)(F)F)cn2)CC1
InChIKey: RMCUBSCEQXEGSP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of N-terminal GST-tagged full-length human CDK2(1 to 298 residues) /FLAG-tagged human Cyclin E1 (1 to 410 residues) expressed in baculovirus-infected Sf21 cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 487.55, ALogP 2.46, HBA 8, HBD 1, PSA 96.25, QED 0.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: XHFODXAPTCZIFA-DJHDTSRQSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1 receptor expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 3671.16
Compound (SMILES): C[C@@H](Oc1cc(NC(=O)Nc2nc(C=O)c(CN3CCCCOC3=O)cc2OCCN2CCOCC2)ncc1C#N)c1c(Cl)cncc1Cl
InChIKey: OMBZDSFRRBRSJL-HXUWFJFHSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6His tagged FGFR4 (unknown origin) expressed in Escherichia coli (DE3) (NEB) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 713.58, ALogP 5.09, HBA 12, HBD 2, PSA 181.13, QED 0.24
Compound (SMILES): O=C1NC(=O)C(=C/C=C/c2ccc(OCC(=O)c3ccc[nH]3)cc2)C(=O)N1
InChIKey: BZDZNQNMGZYMRJ-HNQUOIGGSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A N24 deletion mutant using Abz-LPATG-Dnp as substrate preincubated for 20 mins followed by substrate addition by FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 365.35, ALogP 1.58, HBA 5, HBD 3, PSA 117.36, QED 0.41
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\[C@@H](C)/C=C\CCCC(=O)OC(CO)CO
InChIKey: UALQGVFKHLQMKV-AHAZDQFESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat CB1 receptor stably expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 5 mins by Lance Ultra cAMP assay
Measurement: EC50 = 34.6 nM (pChEMBL 7.460000038146973)
Descriptors: MW 392.58, ALogP 5.27, HBA 4, HBD 2, PSA 66.76, QED 0.2
Compound (SMILES): CN1CCC(Cn2cc(C(F)(F)F)cc(-c3cccc([C@]4(c5nncn5C)C[C@@H](C)C4)c3)c2=O)CC1
InChIKey: ODEWBEJBFOOPCV-SKUGRUHMSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of biotinylated recombinant Cbl-b (36 to 427 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) Tuner cells using a FAM-labeled probe by TR-FRET assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 499.58, ALogP 4.72, HBA 6, HBD 0, PSA 55.95, QED 0.51
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccc(-c3ccccn3)c(F)c2)c2ncn(C(C)C)c2n1
InChIKey: DZJLJYVQLLFULK-QGZVFWFLSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of 6His-tagged wild type CDK12/cyclin K (unknown origin) infected in insect cells incubated for 1 hr by TR-FRET assay
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 449.53, ALogP 4.4, HBA 8, HBD 3, PSA 100.78, QED 0.35
Compound (SMILES): CCn1cnc2c(NCc3ccc(-n4nc(C)cc4C)nc3)nc(N3CCCC[C@H]3CCO)nc21
InChIKey: GNLAZAPFJRZHHU-FQEVSTJZSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of recombinant human CDK12/Cyclin K using RNA Pol II-CTD as substrate preincubated for ~20 mins followed by 33P-ATP addition measured after 120 mins by HotSpot kinase assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 475.6, ALogP 3.4, HBA 10, HBD 2, PSA 109.81, QED 0.4
Compound (SMILES): C[C@@H](Nc1ncnc2ccc(-c3c[nH]c4ncccc34)cc12)c1ccccc1
InChIKey: YITALWDHOXWJDL-OAHLLOKOSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) preincubated with enzyme for 10 mins followed by substrate and ATP addition measured after 60 mins by ADP-Glo reagent based assay
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 365.44, ALogP 5.35, HBA 4, HBD 2, PSA 66.49, QED 0.45
Compound (SMILES): O=C(N[C@@H]1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1)C1CC1
InChIKey: PDROPNZHUKFOHR-MAODMQOUSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1A receptor assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 478, ALogP 4.41, HBA 6, HBD 1, PSA 81.93, QED 0.59
Compound (SMILES): O=C(c1cccc(O)c1)N1CCC(Cc2cc(Sc3cc(C(F)(F)F)ccn3)ccc2F)CC1
InChIKey: UONXZGQMYDDMOX-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenylacetate as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 490.52, ALogP 6.19, HBA 4, HBD 1, PSA 53.43, QED 0.43