lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(C)C)CC[C@]5(C(=O)NCC(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: DKJNQPAXADRCRT-VEVSLNEMSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at FXR (unknown origin) expressed in HEK293T cells cotransfected with pCMV-Script-hFXR/pGL4.11-hSHP-Luciferase incubated for 24 hrs in presence of GW4064 by Steady-glo luciferase assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 586.86, ALogP 7.04, HBA 4, HBD 3, PSA 104.73, QED 0.31
Compound (SMILES): O=C1CSc2cc(OCC3CCCCC3)ccc2N1
InChIKey: RMFOWRGUQUSXAN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using using kynuramine as substrate assessed as inhibition of 4-hydroxyquinoline formation incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 277.39, ALogP 3.69, HBA 3, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CNC(=O)CCCCNC(=O)CCCCNC(=O)CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: YYQFFBQAQSJOGL-SCIHARDTSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Agonist activity at human NPBWR1 expressed in CHO-RD-HGA16 cells measured by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1005.24
Compound (SMILES): COc1ccc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1
InChIKey: VMHLNIJHJPIPKG-UXBLZVDNSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 293.3, ALogP 1.82, HBA 5, HBD 1, PSA 83.91, QED 0.85
Compound (SMILES): CC(C)CC(N)c1nc(C#N)c2cc(-c3cnco3)ccc2n1
InChIKey: IFLJTLHADONQIB-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant human GST-Xa-tagged-AAK1 (30 to 330 residues) using (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2 as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 307.36, ALogP 3.2, HBA 6, HBD 1, PSA 101.62, QED 0.79
Compound (SMILES): Cn1ncc2nc(Nc3cccc(C(=O)N4CCCC4)c3)nc(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)c21
InChIKey: MTHPANHXKAHWPJ-VVVONTASSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 472.55, ALogP 2.43, HBA 8, HBD 3, PSA 131.06, QED 0.47
Compound (SMILES): C[C@@]1(c2cccc(NC(=O)c3ccccn3)c2)O[C@H]2CO[C@@H]3N2[C@H]1O[C@@]3(C)c1cccc(NC(=O)c2ccccn2)c1
InChIKey: HDOBFJAGHGMUMY-LJEIBCANSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO-K1 cells assessed as inhibition of orexin-A-induced increase in calcium mobilization preincubated for 15 mins followed orexin-A stimulation by Fura-2-AM dye based fluorescence assay
Measurement: Ki = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 563.61, ALogP 4.48, HBA 8, HBD 2, PSA 114.91, QED 0.35
Compound (SMILES): COC(C)(C)C(=O)NC(=O)Nc1ccc(Oc2ccnc(-c3ccnc(C)c3)c2)c(C)n1
InChIKey: CANPTKDXQQAVKO-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of N-terminal His6-tagged recombinant human CSF1R (542 to 919 residues) measured by spectrophotometric analysis
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 435.48, ALogP 4.02, HBA 7, HBD 2, PSA 115.33, QED 0.6
Compound (SMILES): COc1cc(OCc2cccc(-c3ccc4c(c3)OCCO4)c2C)cc(OC)c1CNCCCCCC(=O)NO
InChIKey: HLHOQKZAIDITCS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys-(acetyl)-AMC as substrate incubated for 0.5 hr and measured after 20 mins by fluorescence assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 550.65, ALogP 5.18, HBA 8, HBD 3, PSA 107.51, QED 0.14
Compound (SMILES): C#Cc1ccnc(C#Cc2ccc3ncn(-c4ccnc(N)n4)c3c2)c1
InChIKey: QVJRQBXFOYQYMK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of His6-tagged human NIK (330 to 680 residues) S549D mutant expressed in baculovirus-infected Sf9 cells incubated for 30 mins in presence of ATP by ADP-GloTM assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 336.36, ALogP 2.17, HBA 6, HBD 1, PSA 82.51, QED 0.54
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3cccc(S(N)(=O)=O)c3)c3ccccc3n2)cc1OC
InChIKey: IHSLLMMBKNFMBL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 888.2 nM (pChEMBL 6.050000190734863)
Descriptors: MW 463.52, ALogP 3.82, HBA 6, HBD 2, PSA 120.61, QED 0.45
Compound (SMILES): OC1(c2cc(Nc3cc(Oc4cn(C5CC5)nc4C4CCOCC4)ccn3)ccn2)CCC(F)(F)CC1
InChIKey: QNAMMQHNTKAVPW-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 511.57, ALogP 5.83, HBA 8, HBD 2, PSA 94.32, QED 0.41
Compound (SMILES): Cn1ncc2c(-c3ccc(F)cc3)cc(NNC(=O)Nc3cc(Cl)cc(Cl)c3)nc21
InChIKey: STRUZKSIFYXMKR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to S1PR2 (unknown origin) by SPR assay
Measurement: Kd = 4980 nM (pChEMBL 5.300000190734863)
Descriptors: MW 445.29, ALogP 5.23, HBA 5, HBD 3, PSA 83.87, QED 0.38
Compound (SMILES): COc1cc2ncnc(N3CCN(Cc4cnc5ccccc5n4)CC3)c2cc1OC
InChIKey: LVPHZYZUENEXFU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DAPT from human 5-HT1A receptor expressed in CHO-K1 cells membrane by scintillation counter analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 416.49, ALogP 2.91, HBA 8, HBD 0, PSA 76.5, QED 0.49
Compound (SMILES): CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c3c(c(C)[nH]c2=O)CCCCCC3)c1C)C1CCOCC1
InChIKey: SOYRKKNBGTZTKG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin)
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 640.87, ALogP 6.09, HBA 6, HBD 2, PSA 86.9, QED 0.29
Compound (SMILES): OC[C@@H]1Cc2ccc(Cl)cc2[C@H](c2ccccc2)N1
InChIKey: GVIGCWWQYCPYPW-HOCLYGCPSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells assessed as increase in relative fluorescence unit measured for 2 mins by FLIPR based membrane potential assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 273.76, ALogP 2.94, HBA 2, HBD 2, PSA 32.26, QED 0.88
Compound (SMILES): COc1cc2nc(SC(C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)n(Cc3ccccc3)c(=O)c2cc1OC
InChIKey: LKWKHNJGFYAHCZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 39.4 nM (pChEMBL 7.409999847412109)
Descriptors: MW 554.65, ALogP 3.23, HBA 9, HBD 2, PSA 142.61, QED 0.24
Compound (SMILES): NCC1CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1
InChIKey: RIVHGLWVVDJGBM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of wild-type human SHP2 (1 to 535 residues) using DiFMUP and 2p-IRS1 peptide as substrates preincubated for 1 hr and followed by substrate addition and measured by microplate reader method
Measurement: IC50 = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 352.27, ALogP 3.21, HBA 5, HBD 2, PSA 81.06, QED 0.89
Compound (SMILES): Cc1cc2c(C(=N)NO)cccc2n1-c1nc2c(c(NCc3cccc(O)c3)n1)CCC2
InChIKey: ASKCMXFGYPXBCJ-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) using ATP as substrate incubated for 60 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 428.5, ALogP 3.84, HBA 7, HBD 5, PSA 119.08, QED 0.19
Compound (SMILES): CCc1cc(=O)n2nc(NCCN3CCN(C(=O)OCc4ccccc4)CC3)sc2n1
InChIKey: PXFHZJZNYBQRCJ-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Activation of human ACKR3 overexpressed in CHO-K1 cells assessed as induction of beta-arrestin recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 45600 nM (pChEMBL 4.340000152587891)
Descriptors: MW 442.55, ALogP 2.08, HBA 9, HBD 1, PSA 92.07, QED 0.6
Compound (SMILES): COc1cc(C2CC(c3ccc(Br)cc3)=NN2C(N)=S)cc(OC)c1OC
InChIKey: KFKUKYQJSNEFAE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1
Measurement: Ki = 5.13 nM (pChEMBL 8.289999961853027)
Descriptors: MW 450.36, ALogP 3.87, HBA 5, HBD 1, PSA 69.31, QED 0.7
Compound (SMILES): CN1CC[C@@H](c2c(OP(=O)(O)O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@@H](O)C1
InChIKey: YRNFLVUMZIRYKY-WBMJQRKESA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 481.83, ALogP 3.07, HBA 7, HBD 4, PSA 140.67, QED 0.41
Compound (SMILES): O=C(c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)cs2)nc1)N1CCN(Cc2ccc(OCC(F)(F)F)cc2)CC1
InChIKey: JWSASKIHHYBCBK-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of human recombinant STAT3 (127 to 722 residues) transcriptional activity expressed in HEK293T cells in presence of IL-6 by Dual-luciferase reporter gene assay
Measurement: IC50 = 515.7 nM (pChEMBL 6.289999961853027)
Descriptors: MW 606.59, ALogP 6.79, HBA 6, HBD 0, PSA 58.56, QED 0.22
Compound (SMILES): O=C(Cc1ccccc1F)Nc1ccnc(-c2ccccc2)n1
InChIKey: HJXBZYKWYMWOFA-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 (unknown origin) using C22-acyl-CoA as substrate by radiometric enzyme assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 307.33, ALogP 3.46, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): COc1ccc(Cn2ncc3cc(-c4nnc(N)s4)ccc32)cc1OC
InChIKey: SSBVDHCZOVMNDV-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Inhibition of recombinant human isoQC using H-Gln-AMC hydrobromide as fluorogenic substrate incubated for 6 hrs by fluorometric microplate reader analysis
Measurement: IC50 = 7028 nM (pChEMBL 5.150000095367432)
Descriptors: MW 367.43, ALogP 3.2, HBA 8, HBD 1, PSA 88.08, QED 0.58
Compound (SMILES): Cc1cc(C(C)Nc2cccc(Cl)c2)c2oc(N3CCOCC3)nc(=O)c2c1
InChIKey: FZNJDFQCVFGCIY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) incubated for 60 mins in the presence of ATP by Kinase-Glo luminescence assay
Measurement: IC50 = 72.7 nM (pChEMBL 7.139999866485596)
Descriptors: MW 399.88, ALogP 4.16, HBA 6, HBD 1, PSA 67.6, QED 0.71
Compound (SMILES): O=C1c2ccc(-c3cnc4[nH]ccc4c3)cc2OCCN1Cc1cc(C(F)(F)F)ccc1F
InChIKey: AOAAZGZSJGQIOL-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate in presence of ATP incubated for 40 mins by radiometric based scintillation method
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 455.41, ALogP 5.42, HBA 3, HBD 1, PSA 58.22, QED 0.42
Compound (SMILES): OC[C@@H]1Cc2c(Cl)cccc2[C@H](c2ccccc2)N1
InChIKey: XBRMHFOCZUMPFJ-LRDDRELGSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells assessed as increase in relative fluorescence unit measured for 2 mins by FLIPR based membrane potential assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 273.76, ALogP 2.94, HBA 2, HBD 2, PSA 32.26, QED 0.88
Compound (SMILES): CC1(C)COc2c(OC(F)(F)F)cccc2C1=O
InChIKey: UUCIDPMRVCVTIH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as a substrate and measured for 125 sec by DTNB based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 260.21, ALogP 3.19, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): Cc1cc(Nc2ncnc3ccc(NC(=O)/C=C/CN(C)C)cc23)ccc1Oc1cc2nncn2cn1
InChIKey: FHOMWNVSSMYQJF-SNAWJCMRSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild type human GST-tagged HER2 (676 to end residues) expressed in baculovirus infected Sf9 cells incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 2.85 nM (pChEMBL 8.539999961853027)
Descriptors: MW 495.55, ALogP 3.97, HBA 10, HBD 2, PSA 122.46, QED 0.31
Compound (SMILES): CC1(C)C(=O)C=Cc2c1ccc1c2C(=O)C(=O)c2c(C(=O)O)coc2-1
InChIKey: XMRHFGJKGKOJAI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate and measured after 15 mins
Measurement: IC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 336.3, ALogP 2.9, HBA 5, HBD 1, PSA 101.65, QED 0.8
Compound (SMILES): O=C(NCc1ccccc1C(=O)N[C@H](/C=C(\F)S(=O)(=O)Cc1ccccc1)CCc1ccccc1)c1ccc2c(c1)OCCO2
InChIKey: SMKITDIXINCANQ-BFGIPYBGSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Irreversible inhibition of Trypanosoma brucei rhodesiense rhodesain assessed as inhibition constant using Cbz-Phe-Arg-AMC as fluorogenic substrate by fluorometric assay
Measurement: Ki = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 628.72, ALogP 5.54, HBA 6, HBD 2, PSA 110.8, QED 0.21
Compound (SMILES): CC(C)N1CCC(NC(=O)c2cn(CC(=O)Nc3ccc(Cl)cc3)c3ccccc23)CC1
InChIKey: NWOLLDMJZUGNBM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human fXa assessed as inhibition constant using Cbz-D-Arg-Gly-L-Arg-pNA as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by spectrofluorometric method
Measurement: Ki = 5125 nM (pChEMBL 5.289999961853027)
Descriptors: MW 452.99, ALogP 4.54, HBA 4, HBD 2, PSA 66.37, QED 0.58
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccco1)C(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O
InChIKey: BLZXYDNCPITFHC-JPLJXNOCSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) cells assessed as change in relative fluorescence unit using MCA-TSAVLQSGFRK(DNP)M as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate reader based FRET assay
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 476.57, ALogP 1.16, HBA 6, HBD 4, PSA 146.61, QED 0.33
Compound (SMILES): COCCNc1ccc(-c2cc(N3CCc4ccccc4C3)nc(C(=O)NN)n2)cn1
InChIKey: CXOXGOUIRUOKHS-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Mus musculus
UniProt: E9Q6R7
Assay: Modulation of mouse Utrophin in mouse myoblast expressing LUmdx assessed as upregulation of utrophin mRNA expression incubated for 24 hrs by cell-based luciferase reporter assay
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 419.49, ALogP 1.76, HBA 8, HBD 3, PSA 118.29, QED 0.23
Compound (SMILES): CCN1/C(=C/C=C2\CCCC(/C=C(/C#N)C(=O)C(C)(C)C)=C2Cl)C(C)(C)c2ccccc21
InChIKey: XDTCGGXYCURDHC-CSQNWSIHSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta (1 to 42) (unknown origin) aggregates
Measurement: Kd = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 449.04, ALogP 7.36, HBA 3, HBD 0, PSA 44.1, QED 0.36
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(CC(=O)NCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3OC)ncc2C(F)(F)F)c1
InChIKey: FVYDZXSZKLYSRY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) incubated for 10 mins by HTRF KinEASE-TK assay
Measurement: IC50 = 838.6 nM (pChEMBL 6.079999923706055)
Descriptors: MW 869.86, ALogP 3.87, HBA 14, HBD 6, PSA 219.33, QED 0.06
Compound (SMILES): Fc1ccc(CNc2nc(Nc3cc(C4CC4)[nH]n3)c3ccccc3n2)c(F)c1
InChIKey: XXOVDEACMYYQHV-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal human TRKA (436 to 790 residues) expressed in baculovirus expression system using TK as substrate measured after 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 392.41, ALogP 4.86, HBA 5, HBD 3, PSA 78.52, QED 0.44
Compound (SMILES): CC(C)(C)OC(=O)NC1CCN(C(=O)Nc2cc(Oc3ccncc3)cc(Oc3ccc(F)cc3)c2)CC1
InChIKey: BPLVXXBLCBRZTG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to S1PR2 (unknown origin) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 522.58, ALogP 6.33, HBA 6, HBD 2, PSA 102.02, QED 0.39
Compound (SMILES): N#Cc1ccc(-c2ccc(CN3C[C@H](O)C[C@]34CCN(C3CCCCC3)C4=O)cn2)cc1
InChIKey: UQYFADOZOPNVKM-BVAGGSTKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin) using 3H-cortisone as substrate by scintillation proximity assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 430.55, ALogP 3.49, HBA 5, HBD 1, PSA 80.46, QED 0.8
Compound (SMILES): O=C(O)c1cc(O)n(-c2ccc(Br)c(C(F)(F)F)c2)n1
InChIKey: NUEPANWAFHYPSJ-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of human recombinant ALKBH5 (66 to 292 residues) expressed in Escherichia coli BL21 (DE3) cells using FAM-labeled ssRNA (5'-CUCGAUACG(m^6A) UCCGGUCAAA-3') as substrate incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 351.08, ALogP 3.06, HBA 4, HBD 2, PSA 75.35, QED 0.87
Compound (SMILES): CCCCCCCCCCCCc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1
InChIKey: QYMVBKPRIPTDQQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Binding affinity to recombinant human N-terminal GST-tagged PLK1-PBD (367 to 603 end residue) expressed in Escherichia coli using MAGPMQS[pT]PLNGAKK as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 409.57, ALogP 7.1, HBA 2, HBD 2, PSA 66.4, QED 0.33
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3cnc(-c4ccsc4)cn3)ncc2Cl)c1
InChIKey: GBXRXXFHYLQEKQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 448.86, ALogP 6.15, HBA 7, HBD 2, PSA 75.62, QED 0.38
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCOC)c2n1CCCNC(=O)OCc1ccccc1
InChIKey: ZNVBVVKAQBTDQW-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of human wild type STING by HTRF assay
Measurement: IC50 = 379.4 nM (pChEMBL 6.420000076293945)
Descriptors: MW 591.67, ALogP 3.64, HBA 10, HBD 3, PSA 164.62, QED 0.18
Compound (SMILES): CCc1c(-c2csc(C3(N)CCCC3)n2)[nH]c(C)c1C(C)=O
InChIKey: ZKMSEJIJWHLYPG-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of His6-tagged BAZ2A (unknown origin) (1796 to 1899 residues) using H3K(Ac)14 substrate by AlphaScreen assay
Measurement: IC50 = 99700 nM (pChEMBL 4)
Descriptors: MW 317.46, ALogP 3.94, HBA 4, HBD 2, PSA 71.77, QED 0.84
Compound (SMILES): C[C@H]1CN(Cc2ccc(-c3cccnc3N3CCC(Nc4cccc(F)c4)CC3)cc2)CCN1
InChIKey: OXXACWCGCOROBD-NRFANRHFSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human GPR38 expressed in COS-7 cells
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 459.61, ALogP 4.76, HBA 5, HBD 2, PSA 43.43, QED 0.56
Compound (SMILES): CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c1ccccc1[N+](=O)[O-]
InChIKey: CFXAQLIZQHBOAM-NOYKIMNZSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human galectin-3 using 2-(fluorescein-5/6-yl-carbonylamino)-ethyl 2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1-3)-[alpha-L-fucopyranosyl-(1-2)]-beta-D-galactopyranosyl-(1-4)-beta-D-glucopyranoside by fluorescence polarization analysis
Measurement: Kd = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 461.42, ALogP 1.38, HBA 10, HBD 2, PSA 154.66, QED 0.35
Compound (SMILES): Cn1ccc2cc(-c3nc4ccc(F)cc4s3)ccc21
InChIKey: CZBFDKZEZLRXSZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 282.34, ALogP 4.59, HBA 3, HBD 0, PSA 17.82, QED 0.5
Compound (SMILES): CC/C=C\C/C=C\CCC(=O)O[C@@]12[C@H](OC(=O)[C@@H](C)CC)[C@@H](C)[C@@]3(O)[C@@H](C(=O)C(CO)=C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C
InChIKey: KYFJIEVANFXJFD-LEVDAJMHSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of Alpha-glucosidase (unknown origin)
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 612.76, ALogP 3.95, HBA 9, HBD 3, PSA 147.43, QED 0.23
Compound (SMILES): C=CCn1c(=O)[nH]c(=O)c2[nH]c(-c3ccc(OCCNC(=O)c4ccccc4)cc3)cc21
InChIKey: IVDKFVUMBOURBP-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of FABP4 (unknown origin) incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 430.46, ALogP 2.68, HBA 5, HBD 3, PSA 108.98, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc(CCn2c(SCC(=O)Nc3ccc(F)cc3)nc3ccccc3c2=O)cc1
InChIKey: VRMQALIKUKOPIW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 512.59, ALogP 3.16, HBA 7, HBD 2, PSA 124.15, QED 0.28
Compound (SMILES): CC#CC(=O)Nc1ccc(Nc2nccc(-c3cn(C)c4ccccc34)n2)cc1
InChIKey: NTXXMIAUEKKFFT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant (unknown origin)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 381.44, ALogP 4.34, HBA 5, HBD 2, PSA 71.84, QED 0.52
Compound (SMILES): Cc1c(-c2ncnc3[nH]ccc23)nnn1Cc1ccc(Br)cc1
InChIKey: GKTWJHONXFKUJM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) by biochemical assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 369.23, ALogP 3.34, HBA 5, HBD 1, PSA 72.28, QED 0.6
Compound (SMILES): CC(C)(C)N1C[C@@H](C(=O)Nc2nccn2Cc2ccccc2)[C@H](c2ccc(F)cc2F)C1
InChIKey: QJPXAQZXDMKXKR-LEWJYISDSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R assessed as increase in alpha-MSH induced cAMP level
Measurement: EC50 = 4662 nM (pChEMBL 5.329999923706055)
Descriptors: MW 438.52, ALogP 4.66, HBA 4, HBD 1, PSA 50.16, QED 0.63
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)B(O)OC2)c1ccc(Cl)cc1
InChIKey: UFTFQMVMEFJZFR-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of full length DENV2 NS2B-NS3 protease in human HeLa cells expressing luciferase reporter gene incubated for 24 hrs by luminescence analysis
Measurement: EC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 323.57
Compound (SMILES): C=CS(=O)(=O)NCc1ccc2[nH]ncc2c1
InChIKey: XWBDOTUJQFEEHA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of full-length human N-terminal MAHHHHHH tagged-ERK2 expressed in Escherichia coli BL21 (DE3) using Ser/Thr 03 peptide as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by Z'-LYTE assay
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 237.28, ALogP 1.13, HBA 3, HBD 2, PSA 74.85, QED 0.84
Compound (SMILES): O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1Cl)C12CC3CC(CC(C3)C1)C2
InChIKey: FMNLAJCOXCELDJ-UHFFFAOYSA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2 receptor expressed in human 1321N1 cells assessed as reduction in intracellular Ca2+ influx incubated for 30 mins by Fura-2 AM based fluorescence assay
Measurement: IC50 = 4576 nM (pChEMBL 5.340000152587891)
Descriptors: MW 393.9, ALogP 4.28, HBA 4, HBD 2, PSA 84.27, QED 0.45
Compound (SMILES): CC(=O)c1c(C)[nH]c(-c2nc3c(N4CCN(C)CC4)cccc3[nH]2)c1C
InChIKey: BTDFPCKCTWZEFE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant his tagged BRD4 BD1 (unknown origin) by Alpha screen assay
Measurement: IC50 = 534.5 nM (pChEMBL 6.269999980926514)
Descriptors: MW 351.45, ALogP 3.13, HBA 4, HBD 2, PSA 68.02, QED 0.71
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccc(OC)c(O)c4)nc(OCCC(C)C)nc31)[C@H](O)[C@@H]2O
InChIKey: BBUDWDJHOPLKCB-ZFDFLGGNSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-2-p-2-(carboxyethyl)phenyl-ethylamino-5'-N-ethylcarboxamidoadenosine from human A2A receptor stably expressed in HEK293 cell membrane by radioligand inhibition assay
Measurement: Ki = 4860 nM (pChEMBL 5.309999942779541)
Descriptors: MW 540.62, ALogP 1.65, HBA 11, HBD 5, PSA 163.88, QED 0.24
Compound (SMILES): C=CC(=O)Nc1cc(N2CCN(C)CC2)ccc1Nc1ccc2c(C(=O)c3c(Cl)c(OC)cc(OC)c3Cl)c[nH]c2n1
InChIKey: ZCKJJGOVVXNREC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal GST tagged FGFR4 (unknown origin) expressed in baculovirus infected sf21 insect cells incubated for 2 hrs by HTRF analysis
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 609.51, ALogP 5.74, HBA 8, HBD 3, PSA 111.82, QED 0.16
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(-n3cnc(-c4ccccc4)c3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: BQDGZEKQTNAPOH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human full-length His-tagged ABL1 cytoplasmic domain expressed in baculovirus expression system using Tyr 02 as substrate measured after 1 hr by Z'-lyte assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 562.56, ALogP 6.56, HBA 6, HBD 1, PSA 77.11, QED 0.25
Compound (SMILES): O=C(COc1ccc(Cl)cc1)NCC1CCN(Cc2ccccc2)CC1
InChIKey: KWJWMJSYPDQVAD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's spectrophotometric method
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 372.9, ALogP 3.75, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2cccc(O)c2)cc1)Nc1nc2ccc(O)cc2s1
InChIKey: FXJZDPPPJTZRJK-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Inhibition of alpha-syn (unknown origin) aggregation assessed as reduction in fluorescence intensity measured after 24 hrs by ThT flourescence assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 420.45, ALogP 4.6, HBA 6, HBD 5, PSA 123.58, QED 0.33
Compound (SMILES): COc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)NC4CCCCC4)cc3)c2cc1OC
InChIKey: IKSKHZBREDNBOU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant AXL (unknown origin) using poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 501.59, ALogP 5.58, HBA 8, HBD 2, PSA 99.53, QED 0.32
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCc3cccc(n3)CSC[C@H](NC(=O)[C@@H](N)Cc3c[nH]cn3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2)CSCc2cccc(n2)CSC[C@@H](C(=O)N[C@@H](CO)C(N)=O)NC1=O
InChIKey: VARTZTMPKPBTEE-PNFSPHSGSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of C-terminal poly-His-tagged human recombinant KLK7 (30 to 253 residues) transfected in CHO cells assessed as inhibition constant using KHLY-pNA as fluorogenic substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 2356.87
Compound (SMILES): COc1cc(=O)n(C)cc1-c1ccnc2[nH]c(C3CCN(CC(=O)N(C)C)CC3)cc12
InChIKey: FPBQNFXHVWPICG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins in the presence of 5 mM ATP by plate reader analysis
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 423.52, ALogP 2.2, HBA 6, HBD 1, PSA 83.46, QED 0.68
Compound (SMILES): O=C([O-])C1CN(Cc2ccc(-n3cc(-c4ccccc4)nn3)cc2)C1.[Na+]
InChIKey: KLNYPYVWWIUECF-UHFFFAOYSA-M
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 334.38, ALogP 2.45, HBA 5, HBD 1, PSA 71.25, QED 0.78
Compound (SMILES): O=C(NCc1ccccc1C(=O)N[C@H](/C=C(\F)S(=O)(=O)c1ccccc1)CCc1ccccc1)c1ccncc1
InChIKey: VGMYXORYWYRQAI-MUXFTLNZSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Irreversible inhibition of Trypanosoma brucei rhodesiense rhodesain assessed as inhibition constant using Cbz-Phe-Arg-AMC as fluorogenic substrate by fluorometric assay
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 557.65, ALogP 5.03, HBA 5, HBD 2, PSA 105.23, QED 0.27
Compound (SMILES): CCC(C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)CC(CCS(C)(=O)=O)C(=O)O)NC[C@@H](N)CS
InChIKey: QFDNQBXBQOLZDB-KMRXKNKCSA-N
Target: Protein farnesyltransferase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49356
Assay: Displacement of M [3H] farnesyl diphosphate from human PFTase expressed in Escherichia coli
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 516.73, ALogP 1.97, HBA 8, HBD 4, PSA 135.79, QED 0.22
Compound (SMILES): CC(C)c1cn(C[C@H](NC(=O)[C@@H](C)c2ccccc2)c2ccc(OCC3CCC3)cc2)nn1
InChIKey: NSJMTLABQYVJHJ-FNZWTVRRSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells coexpressing PPLS-HA assessed as reduction in forskolin-stimulated cAMP production and measured after 90 mins by Lance TR-FRET cAMP assay
Measurement: EC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 446.6, ALogP 5.24, HBA 5, HBD 1, PSA 69.04, QED 0.46
Compound (SMILES): CC(C)c1c(-c2ccnc(C3CC3)c2)[nH]c2ccc(C3CCNCC3)cc12
InChIKey: NAXCUEOPBFVRKE-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at gardiquimod stimulated human TRL7 overexpressed in HEK293 cells assessed as inhibition of NF kappa B/Ap-1 activation preincubated with compound for 30 mins followed by gardiquimod stimulation measured after 22 hrs by SEAP reporter assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 359.52, ALogP 5.7, HBA 2, HBD 2, PSA 40.71, QED 0.63
Compound (SMILES): C[C@@H]1O[C@@H](CC(=O)O)C(=O)c2c1c(O)c1c3c(c4n(c23)[C@H]([C@@H](C)O)CC4)C=CC1=O
InChIKey: XQKQNMOKOZIAQO-DKZXUEBISA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp mediated doxorubicin resistance in human SW620/AD300 cells overexpressing P-gp in presence of doxorubicin measured after 52 hrs by MTT assay
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 411.41, ALogP 2.54, HBA 7, HBD 3, PSA 126.06, QED 0.71
Compound (SMILES): CCCCC(C)Oc1cc2c3c(c1OC)-c1cc(OC)c(OC)cc1C[C@@H]3N(C)CC2
InChIKey: VWVIQARDKDWUEK-FZCLLLDFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from 5-HT2A receptor (unknown origin) assessed as inhibition constant incubated for 90 mins by MicroBeta scintillation counting method
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 425.57, ALogP 5.42, HBA 5, HBD 0, PSA 40.16, QED 0.56
Compound (SMILES): Cc1cc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)cc(CS(=O)(=O)c2ccccc2)c1Br
InChIKey: HHZHOYGIUZUEII-XMMPIXPASA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SPHK2 (unknown origin) using sphingosine-fluorescein as substrate incubated for 1 hr in presence of ATP by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 544.51, ALogP 5.27, HBA 5, HBD 1, PSA 66.84, QED 0.4
Compound (SMILES): CNC(=O)c1ccc(-c2ccc(C3(C(=O)N4CC[C@@]5(C4)OC(=O)c4ccccc45)CC3)cc2)nc1
InChIKey: VABUOMJBILYMLL-NDEPHWFRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 467.53, ALogP 3.44, HBA 5, HBD 1, PSA 88.6, QED 0.59
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C(=S)SCCN2CCCCC2)CC1
InChIKey: UYGZTIMJLSGXOM-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type N-terminal GST tagged ALK cytoplasmic domain (1058 to 1620 end residues) (unknown origin) expressed in Sf21 cells incubated for 1 hr in presence of ATP
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 745.48, ALogP 8.58, HBA 10, HBD 2, PSA 99.69, QED 0.17
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CSc3nnc(c4c3CCC3C(CC4)C3COC(=O)NCCN)SC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: RANDNDRFMFBRFD-INQXRFQDSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC3R expressed in HEK2936E cell membrane measured after 16 to 23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 2343.75
Compound (SMILES): NNC(=O)c1nc(-c2ccc(O)cc2)cc(N2Cc3ccccc3C2)n1
InChIKey: GXNJHUGINGAGSK-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Mus musculus
UniProt: E9Q6R7
Assay: Modulation of mouse Utrophin in mouse myoblast expressing LUmdx assessed as upregulation of utrophin mRNA expression incubated for 24 hrs by cell-based luciferase reporter assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 347.38, ALogP 1.97, HBA 6, HBD 3, PSA 104.37, QED 0.38
Compound (SMILES): CC1CC(=O)c2cc(Br)ccc2O1
InChIKey: ZTSZVEOFLABNFB-UHFFFAOYSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to 15N-labeled recombinant human PBRM1 BD2 transfected in Escherichia coli BL21 (DE3) assessed as 1H/13N chemical shift perturbation by measuring dissociation constant by NMR titration analysis
Measurement: Kd = 170000 nM (pChEMBL 3.7699999809265137)
Descriptors: MW 241.08, ALogP 2.8, HBA 2, HBD 0, PSA 26.3, QED 0.7
Compound (SMILES): O=C(O)c1cnn(-c2cccc(-c3cccc(C(=O)N(CC4CC4)CC4CC4)c3F)c2)c1C1CC1
InChIKey: GJJUSQDRCXPJIG-UHFFFAOYSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2 in human BEAS-2B cells assessed as increase in NQO1 protein level incubated for 48 hrs by MTT assay
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 473.55, ALogP 5.52, HBA 4, HBD 1, PSA 75.43, QED 0.44
Compound (SMILES): Nc1ccc(N2CCSCC2)cc1N1CCSCC1
InChIKey: NEFAJYFQOVDXLW-UHFFFAOYSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human Asparagine endopeptidase preincubated for 5 mins followed by Z-Ala-Ala-Asn-AMC substrate addition measured after 2 hrs by microplate reader
Measurement: IC50 = 757 nM (pChEMBL 6.119999885559082)
Descriptors: MW 295.48, ALogP 2.38, HBA 5, HBD 1, PSA 32.5, QED 0.85
Compound (SMILES): C[C@H](NC(=O)c1c(C#Cc2ccc(F)cc2)sc2c1CCOC2)c1ccc(C(=O)O)cc1
InChIKey: JODYCIPGATWVBC-HNNXBMFYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in CHO/Galpha16 cells preincubated for 15 mins followed by PGE2 addition by calcium flux assay
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 449.5, ALogP 4.55, HBA 4, HBD 2, PSA 75.63, QED 0.57
Compound (SMILES): CCCCC(CC(=O)NCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C)C(=O)O
InChIKey: DLNVKCWYFHKYCK-YKXYCFIWSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Binding affinity to SIRT5 (unknown origin) assessed as desuccinylation activity by measuring inhibition constant
Measurement: Ki = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 1123.32
Compound (SMILES): CC(=N)N1CCC(Oc2ccc3c(c2)C(=O)NS(=O)(=O)N3CC(=O)Nc2cccc(C(=N)N)c2)CC1
InChIKey: FEUHUMKNZYJASW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Mus musculus
UniProt: O88947
Assay: Inhibition of mouse FXa
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 513.58, ALogP 1.24, HBA 7, HBD 5, PSA 181.77, QED 0.28
Compound (SMILES): CNC(=O)c1cccc(-c2ccc([C@@H]3C[C@H]3N(C)CCN(C)C(=O)Oc3ccc(CONC(=O)CCCCCCC(=O)Nc4ccccc4)cc3)cc2)c1
InChIKey: UAIIDYPWKIJECP-ZESVVUHVSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using H3K4me2 peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 733.91, ALogP 7.16, HBA 7, HBD 3, PSA 129.31, QED 0.07
Compound (SMILES): Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(F)ccc21
InChIKey: SFWPKHQERWMGGF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin)
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 360.34, ALogP 3.63, HBA 4, HBD 1, PSA 64.24, QED 0.56
Compound (SMILES): Nc1ccc(N2CCOCC2)cc1N1CCC[C@H]1CO
InChIKey: ALYGBBCDXUVZGA-ZDUSSCGKSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human Asparagine endopeptidase preincubated for 5 mins followed by Z-Ala-Ala-Asn-AMC substrate addition measured after 2 hrs by microplate reader
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 277.37, ALogP 1.07, HBA 5, HBD 2, PSA 61.96, QED 0.81
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2cccc(OC)c2)n1
InChIKey: MVWOEPIMVVEQLA-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of Ca2+/ CAM stimulated human AC1 activity expressed in AC3 and AC6-knockout HEK293 cells assessed as A23187 stimulated cAMP accumulation incubated for 30 mins followed by A2318 stimulation in presence of IBMX for 1 hr by HTRF assay
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 353.38, ALogP 2.09, HBA 6, HBD 2, PSA 101.9, QED 0.73
Compound (SMILES): COc1cccc(C(=O)N(C)c2cccc3ccc(NS(=O)(=O)c4cc(-c5cccc(C(=O)N(C)C)c5)ccc4OC)cc23)c1
InChIKey: SUASABZOFHVKPN-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at OX1R (unknown origin) expressed in CHO cells by cell-based calcium assay
Measurement: EC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 623.73, ALogP 6.3, HBA 6, HBD 1, PSA 105.25, QED 0.21
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1Cc1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: SPHDWHDDODMVFM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Anti-androgenic activity at androgen receptor (unknown origin) expressed in HEK293 cells by BRET assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 537.57, ALogP 5.32, HBA 5, HBD 2, PSA 102.46, QED 0.34
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(C(=O)C2(C(=O)NCC#CCN3CCN(CC#Cc4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)C1
InChIKey: JVILDGDDHHLSGF-CYUWIZFFSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 914.04, ALogP 3.36, HBA 13, HBD 3, PSA 201.22, QED 0.11
Compound (SMILES): CC(C)(C)N1C[C@@H](C(=O)Nc2nccn2Cc2ccccc2N2CCOCC2)[C@H](c2ccc(F)cc2F)C1.Cl
InChIKey: NEWSCJRJKWDXHN-KZDWWKKTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R assessed as increase in alpha-MSH induced cAMP level
Measurement: EC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 523.63, ALogP 4.5, HBA 6, HBD 1, PSA 62.63, QED 0.52
Compound (SMILES): CCCCCCCCCCCC[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: DDKLZDILUXXVQV-QBPKDAKJSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human GCase assessed as reduction of 4-methylumbelliferone liberation using 4-methylumbelliferyl-beta-glucopyranoside as substrate preincubated with enzyme for 45 mins followed by substrate addition and measured after 30 mins by fluorescence spectrophotometry
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 301.47, ALogP 2.35, HBA 4, HBD 4, PSA 72.72, QED 0.42
Compound (SMILES): Cc1cc(C(=O)Nc2ccc3c(c2)OCO3)ccc1N(CCN1CCCC1)C(=O)Nc1ccc(Cl)cc1
InChIKey: ANZCQTPWKWZVSS-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of sEH (unknown origin)
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 521.02, ALogP 5.76, HBA 5, HBD 2, PSA 83.14, QED 0.41
Compound (SMILES): Cn1cc(CCc2nnc(Cc3ccc(Cl)c(Cl)c3)n2CCCc2c[nH]cn2)c2ccccc21
InChIKey: HAVOYAUVXMOTJN-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST2A receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 493.44, ALogP 5.81, HBA 5, HBD 1, PSA 64.32, QED 0.28
Compound (SMILES): CC(C)(C)NC(CO)c1cc(Br)c(N)c(C(F)(F)F)c1.Cl
InChIKey: FIQVNJQBZHMDEC-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at beta2 adrenoceptor (unknown origin) expressed in HEK293 cells assessed as cAMP accumulation incubated for 60 mins by microplate reader analysis
Measurement: EC50 = 1855 nM (pChEMBL 5.730000019073486)
Descriptors: MW 355.2, ALogP 3.47, HBA 3, HBD 3, PSA 58.28, QED 0.73
Compound (SMILES): COc1cccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)NC(C)(C)C)NC(=O)CCNC(=O)CCl)c1
InChIKey: CQFJDWHWMZSDSZ-DQEYMECFSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S proteasome subunit beta-5i (unknown origin) using Ac-ANW-AMC as substrate and measured after 30 mins
Measurement: IC50 = 18.72 nM (pChEMBL 7.730000019073486)
Descriptors: MW 616.16, ALogP 1.96, HBA 6, HBD 5, PSA 154.73, QED 0.18
Compound (SMILES): Cc1ccc(CCC(=O)N2CCN(C(=O)C3COc4ccccc4O3)CC2)cc1Cl
InChIKey: XKAKTSTYDINARL-UHFFFAOYSA-N
Target: Aminoacyl tRNA synthase complex-interacting multifunctional protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13155
Assay: Inhibition of AIMP2-DX2 in human A549 cells by luciferase assay
Measurement: IC50 = 5728 nM (pChEMBL 5.239999771118164)
Descriptors: MW 428.92, ALogP 3.09, HBA 4, HBD 0, PSA 59.08, QED 0.75
Compound (SMILES): COc1cc(C(=O)c2csc(-c3ccc(NC(=O)CCCC(=O)Nc4ccccc4N)cc3)n2)cc(OC)c1OC
InChIKey: LXUOJZKROYWPPV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human HDAC1 (1 to 482 residues) expressed in Baculovirus system using Ac-Leu-Gly-Lys (Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 9040 nM (pChEMBL 5.039999961853027)
Descriptors: MW 574.66, ALogP 5.4, HBA 9, HBD 3, PSA 141.87, QED 0.15
Compound (SMILES): COCc1cc(-c2cnn(C)c2-c2sc3ccccc3c2C#N)cc2c(CN)n[nH]c(=O)c12
InChIKey: IQALKKMHCBOQHR-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity in MTAP knockout human HCT-116 cells assessed as inhibition of PRMT5-mediated SDMA modification level incubated for 96 hrs by In-cell Western analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 456.53, ALogP 3.68, HBA 8, HBD 2, PSA 122.61, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NN(Cc1c[nH]cn1)C(=O)CCl
InChIKey: PFDKLEKNOWSPFG-KRWDZBQOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro expressed in Escherichia coli BL21 DE3 using FAM-KTSAVLQSGFRKMEK-TAMRA fluorogenic peptide as substrate preincubated for 1 hr followed by substrate addition measured after 30 mins by FRET assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 435.91, ALogP 2.35, HBA 5, HBD 3, PSA 116.42, QED 0.41