lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)Nc1cccc2c(=O)[nH]c(-c3ccccc3)nc12
InChIKey: ZZYODWDFNUFJBY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human recombinant His/MBP-tagged TNKS2 (873 to 1161 residues) incubated for 20 hrs in presence of NAD+ by fluorescence based microplate reader analysis
Measurement: IC50 = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 291.31, ALogP 2.71, HBA 3, HBD 2, PSA 74.85, QED 0.73
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCNC(=O)CCCOc2ccc(CCc3nc4cc(-c5c(C)noc5C)ccc4n3CCN3CCOCC3)cc2)C(C)(C)C)cc1
InChIKey: POZFADFQRIDRRV-MPZHPWTRSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by FRET assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 1178.46
Compound (SMILES): CCn1c(=O)c2cc(OC)c(OC)cc2c2cccc(/C=N/c3nc[nH]n3)c21
InChIKey: KJUZYQIRFVMPLL-UFFVCSGVSA-N
Target: Nucleoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTC9
Assay: Binding affinity to SARS-CoV-2 N-pro assessed as dissociation constant by SPR analysis
Measurement: Kd = 63700 nM (pChEMBL 4.199999809265137)
Descriptors: MW 377.4, ALogP 3.06, HBA 7, HBD 1, PSA 94.39, QED 0.43
Compound (SMILES): O=C(c1cccc2ccccc12)N1CCN(c2ncccn2)CC1
InChIKey: OSLMLCZKLRYEQF-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL overexpressing HEK293T cell membrane using 4-NPA as substrate preincubated for 30 mins followed by substrate addition and measured every 1 min for 30 mins by absorption based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.38, ALogP 2.59, HBA 4, HBD 0, PSA 49.33, QED 0.73
Compound (SMILES): Cc1ccc(C#Cc2cc3c(C(=O)NO)cccc3[nH]2)cc1
InChIKey: HJUNDGADBSTNNG-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of full length human recombinant HDAC11 (1 to 347 end residues) expressed in Sf9 cells using AcetylETDKmyr-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 30 mins by fluorescence analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 290.32, ALogP 3, HBA 2, HBD 3, PSA 65.12, QED 0.37
Compound (SMILES): N=S(=O)(/C=C/c1ncccc1C(F)(F)F)c1ncccc1F
InChIKey: IJRNHOVTWORBQP-VMPITWQZSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of human Nrf2 expressed in human U2OS cells assessed as release of Nrf2 from Keap1 by measuring beta-galactosidase mediated substrate hydrolysis incubated for 6 hrs by chemiluminescent signal based nuclear translocation assay
Measurement: EC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 331.29, ALogP 3.71, HBA 4, HBD 1, PSA 66.7, QED 0.87
Compound (SMILES): Nc1c(Cl)cc(C(=O)NC2CCN(CCC(=O)NCCOCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCOCCNC(=O)CCN3CCC(NC(=O)c4cc(Cl)c(N)c5c4OCC5)CC3)CC2)c2c1CCO2
InChIKey: CVVXLVXPFMGLLP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at full-length human 5-HT4R stably expressed in HEK293 cells assessed as increase in intracellular cAMP level incubated for 30 mins under dark condition by reporter gene assay
Measurement: EC50 = 6.71 nM (pChEMBL 8.170000076293945)
Descriptors: MW 1224.3
Compound (SMILES): CSc1nc(-c2cccc(NC(=O)c3c(F)cccc3CN3Cc4ccccc4C3=O)c2)c(-c2ccnc(NC(C)=O)c2)[nH]1
InChIKey: UBTQOOLXSYFXMI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible inhibition of wildtype EGFR (696 to 1022 residues) (unknown origin) extracted from baculovirus infected Sf9 insect cells in presence of ATP by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 606.68, ALogP 6.37, HBA 6, HBD 3, PSA 120.08, QED 0.18
Compound (SMILES): Nc1ccccc1C(=O)/C=C/c1cnc2c(c1)OCO2
InChIKey: KPRFSOUAOXESRX-AATRIKPKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 268.27, ALogP 2.29, HBA 5, HBD 1, PSA 74.44, QED 0.52
Compound (SMILES): COc1cncc(-c2cn(Cn3ccc(N4CCC[C@@H](NCC5CCC5)C4)cc3=O)nn2)c1
InChIKey: HGCNOKYWRQJTAQ-HXUWFJFHSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 449.56, ALogP 2.37, HBA 9, HBD 1, PSA 90.1, QED 0.56
Compound (SMILES): CCOC(=O)[C@H](C)NCc1cc(OC)nc(Nc2cccc(-c3ccccc3)c2C)n1
InChIKey: ZJIZVBHTEZNWAX-KRWDZBQOSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Inhibition of C-terminal His-tagged wild-type human VISTA (1 to 194 residues) extracted from Expi293F cells by MST assay
Measurement: IC50 = 24740 nM (pChEMBL 4.610000133514404)
Descriptors: MW 420.51, ALogP 4.25, HBA 7, HBD 2, PSA 85.37, QED 0.5
Compound (SMILES): C[C@H]1CN(c2ccc(F)cn2)CCN1c1ncc(NC(=O)c2ccc(N3CC(F)C3)nc2)cn1
InChIKey: WFRYVYFCSJYRTR-HNNXBMFYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Displacement of [3H]-1 from alpha-synuclein (unknown origin) in human brain homogenate assessed as inhibition constant incubated for 90 mins by radioligand binding assay
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 466.5, ALogP 2.53, HBA 8, HBD 1, PSA 90.38, QED 0.61
Compound (SMILES): O=C(Nc1nnc(Sc2ncnc3oc(-c4ccccc4)c(-c4ccccc4)c23)s1)Nc1ccc(F)cc1F
InChIKey: DIBVXONQYSBVJU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant FLT3-ITD mutant expressed in baculovirus-infected Sf9 cells using AGLT (poly(Ala,Glu,Lys,Tyr)6:2:5:1 hydrobromide) as substrate in presence of ATP and [gamma-33P]ATP
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 558.6, ALogP 7.48, HBA 8, HBD 2, PSA 105.83, QED 0.16
Compound (SMILES): COc1cc(F)cc(-c2ccc3c(/C=C/c4ccc(C(=O)N5CCNCC5)cc4)n[nH]c3c2)c1
InChIKey: GIRJETHGPPJUPS-RUDMXATFSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using KKKSPGEYVNIEFG as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counter analysis
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 456.52, ALogP 4.59, HBA 4, HBD 2, PSA 70.25, QED 0.46
Compound (SMILES): COc1cncc(-c2cn(Cc3ccc(N4CC5(CCCC5NCC5CCC5)C4)nn3)nn2)c1
InChIKey: HCWXGBDYRGULNQ-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 460.59, ALogP 2.94, HBA 9, HBD 1, PSA 93.88, QED 0.55
Compound (SMILES): CC(=O)c1cccc(COc2ccccc2C(N)=O)c1
InChIKey: BQQFADMIJDPHLT-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of human PARP10 catalytic domain expressed in bacterial expression system assessed as reduction in enzyme mediated autoPARylation using NAD+ as substrate measured after 2 hrs by immunoblot analysis
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 269.3, ALogP 2.57, HBA 3, HBD 1, PSA 69.39, QED 0.85
Compound (SMILES): O=C(c1cnc(N2Cc3ccccc3C2)s1)N1CCC2(CCOCC2)C1
InChIKey: MEYGTJKADUFXKT-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of recombinant human vanin-1 using pantetheine-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader assay
Measurement: IC50 = 2163 nM (pChEMBL 5.670000076293945)
Descriptors: MW 369.49, ALogP 3.31, HBA 5, HBD 0, PSA 45.67, QED 0.81
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(Oc4cccc(F)n4)c(F)cc3F)n(-c3ccncc3)c2C1
InChIKey: ZUXUUGQNZNFDHM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 463.42, ALogP 4.57, HBA 6, HBD 0, PSA 73.14, QED 0.32
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCOCCNC(=O)CCCCC[N+]2=C(/C=C/C=C/C=C3/N(C)c4ccccc4C3(C)C)C(C)(C)c3ccccc32)C1c1cccc(Cl)c1Cl
InChIKey: HWDVPHCNAYDKIY-UHFFFAOYSA-O
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Antagonist activity at Cav1.2 (unknown origin) stably expressed in HEK293 cells assessed as inhibition of LTCC current by Whole cell patch clamp assay
Measurement: IC50 = 7480 nM (pChEMBL 5.130000114440918)
Descriptors: MW 908.99, ALogP 10.14, HBA 8, HBD 2, PSA 109.21, QED 0.06
Compound (SMILES): C/C(=N\OCc1cn(-c2ccccc2C)nn1)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: MWRXBFIQBUCCDW-MFKUBSTISA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 assessed as CO2 hydration by zinc-based catalytic mechanism based assay
Measurement: Ki = 82.8 nM (pChEMBL 7.079999923706055)
Descriptors: MW 466.53, ALogP 2.05, HBA 10, HBD 1, PSA 143.17, QED 0.32
Compound (SMILES): CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1cccc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(C)=O)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
InChIKey: BXVRDWXKSQDUAB-WFXFPESJSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to Avi-tagged Cyclophilin A (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 1146 nM (pChEMBL 5.940000057220459)
Descriptors: MW 779, ALogP 6.25, HBA 9, HBD 2, PSA 135.1, QED 0.2
Compound (SMILES): COc1cc(CNC(=O)Cc2ccc(NS(=O)(=O)c3ccccc3)cc2)ccc1-c1c[nH]c(N)n1
InChIKey: DAAPNXNYZGANOR-UHFFFAOYSA-N
Target: Mannan-binding lectin serine protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00187
Assay: Inhibition of human MASP-2 (287 to 686 residues) using Z-Lys-SBzl as substrate incubated for 1 hr by plate reader based analysis
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 491.57, ALogP 3.33, HBA 6, HBD 4, PSA 139.2, QED 0.28
Compound (SMILES): O=C(NO)c1ccc(CN2CN(c3ccccc3)C3(CCN(C(=O)c4ccc(-c5ccccc5)o4)CC3)C2=O)c(F)c1
InChIKey: UPOLHJDEDWDJTB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged human full length recombinant HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using Fluor-de-Lys green as substrate preincubated with compound for 60 mins followed by substrate addition and measured after 25 mins by multilabel plate reader analysis
Measurement: IC50 = 176.4 nM (pChEMBL 6.75)
Descriptors: MW 568.61, ALogP 4.69, HBA 6, HBD 2, PSA 106.33, QED 0.26
Compound (SMILES): O=[N+]([O-])c1ccc(NC(=S)Nc2ccc3c(c2)B(O)OCC3)cc1
InChIKey: YGIVKFGVFMMLGK-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 stopped-flow carbon dioxide hydration assay
Measurement: Ki = 522.6 nM (pChEMBL 6.28000020980835)
Descriptors: MW 343.17
Compound (SMILES): O=C1COc2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2N1
InChIKey: HMRLNXQKADQRFT-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL using 4-nitrophenylacetate as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by microplate reader assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 350.42, ALogP 3.11, HBA 3, HBD 1, PSA 58.64, QED 0.93
Compound (SMILES): CC/C(=C(/c1ccc(-c2ccc(C(=O)O)cc2)cc1)c1ccc(-c2cnn(C)c2)cc1)c1ccc(F)cc1Cl
InChIKey: PMFDKPJQJIZWBZ-UUDCSCGESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluormone ES2 from full length human estrogen receptor alpha incubated for 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 53.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 537.03, ALogP 8.61, HBA 3, HBD 1, PSA 55.12, QED 0.21
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3nnc(-c4cc(O)c(O)c(O)c4)o3)ccc12
InChIKey: UPUZNJOAQQVVRG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylcholine iodide as substrate incubated for 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 28680 nM (pChEMBL 4.539999961853027)
Descriptors: MW 382.33, ALogP 2.85, HBA 9, HBD 3, PSA 139.05, QED 0.36
Compound (SMILES): CCCCCC(=O)Nc1nc(C)c(-c2ccc(OC)c(S(=O)(=O)NCCc3ccc(F)cc3)c2)s1
InChIKey: RQISGEIRNZQQKU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4KIII-beta (unknown origin)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 519.66, ALogP 5.31, HBA 6, HBD 2, PSA 97.39, QED 0.32
Compound (SMILES): Cn1nc(-c2ccccc2)cc1S(=O)(=O)N1CC2(CN(C3CCOCC3)C2)C1
InChIKey: FNOGYLJIBAYFGA-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Displacement of [3H]ifenprodil from FLAG-tagged EBP (unknown origin) overexpressing human Expi293F cells measured after 20 mins by Microbeta microplate counter
Measurement: IC50 < 15 nM (pChEMBL 7.823999881744385)
Descriptors: MW 402.52, ALogP 1.57, HBA 6, HBD 0, PSA 67.67, QED 0.78
Compound (SMILES): COC(=O)CCCCCNC(=O)c1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)c(F)c3)CC2)cc1
InChIKey: CJRFBTMVWFUSES-XYWHTSSQSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 583.58, ALogP 5.7, HBA 6, HBD 3, PSA 114.99, QED 0.17
Compound (SMILES): COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5/C=C/CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)cc2c1
InChIKey: TURDJRKWZMHVRY-BFVSIRNMSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepacivirus C
UniProt: C1KIQ2
Assay: Inhibition of Hepatitis C virus genotype 1b NS3 protease
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 773.95, ALogP 6.66, HBA 10, HBD 4, PSA 168.42, QED 0.17
Compound (SMILES): O=C(NCCCc1cccnc1)Nc1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)C2CCCC2)cc1
InChIKey: UEQMSVUEQHCNKX-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) using NAM as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by fluorescence based microtiter plate reader analysis
Measurement: IC50 = 4.53 nM (pChEMBL 8.34000015258789)
Descriptors: MW 510.64, ALogP 5.11, HBA 4, HBD 2, PSA 91.4, QED 0.37
Compound (SMILES): Cc1cccc(-c2nnc(CN3CCN(C(c4ccccc4)c4ccc(Cl)cc4)CC3)o2)c1
InChIKey: ZVDDRJPLZLMVNA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of recombinant ovine COX-2 using arachidonic acid as substrate in presence of hemin by TMPD reagent-based colorimetry
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 458.99, ALogP 5.61, HBA 5, HBD 0, PSA 45.4, QED 0.38
Compound (SMILES): Cc1c(-c2ccc(S(C)(=O)=O)cc2)ccc2nc(-c3cccc(CNCCO)c3)[nH]c12
InChIKey: CFURAMDPXWWOJM-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Inhibition of human VISTA assessed as dissociation constant by Surface plasmon resonance (SPR) analysis
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 435.55, ALogP 3.69, HBA 5, HBD 3, PSA 95.08, QED 0.38
Compound (SMILES): Cc1oc(-c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1nc(CC(C)(O)C(F)(F)F)ns1
InChIKey: XIRVHGWJKAXMFR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days by synergy H1 microplate reader analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 479.4, ALogP 5.23, HBA 6, HBD 2, PSA 88.25, QED 0.49
Compound (SMILES): CC(c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)C1CC(Cc2ccc(C(=O)NO)cc2)C1
InChIKey: JCCMVBSQBIPXKL-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9 (unknown origin)
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 435.53, ALogP 3.73, HBA 6, HBD 3, PSA 112.9, QED 0.4
Compound (SMILES): Oc1ccc(-c2cnc3nnc(NCc4ccncc4)n3n2)cc1
InChIKey: PEIIWFGIDIVOKR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu,Tyr) 4:1 as substrate incubated for 30 mins by ADP-Glo reagent based analysis
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 319.33, ALogP 1.9, HBA 8, HBD 2, PSA 101.12, QED 0.59
Compound (SMILES): Cc1cnc(Nc2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)s1
InChIKey: LSTOOEHVZGXGKP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by Kinase-Glo assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 362.44, ALogP 2.38, HBA 8, HBD 3, PSA 122.89, QED 0.64
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(/N=N/c2c(C)nn(C3=NCCN3)c2C)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1
InChIKey: QPNHXVVVENSJDY-OMMJROCXSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Inhibition of CENP-E (unknown origin) ATPase activity in absence of light illumination
Measurement: IC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 565.08, ALogP 4.25, HBA 9, HBD 3, PSA 134.36, QED 0.33
Compound (SMILES): C[C@H](c1cccc2ccccc12)N(C)Cc1cc(O)cc(O)c1
InChIKey: TYQNXSCLBQUGAH-CQSZACIVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His-tagged SARS-CoV-2 papain-like protease (PLpro) incubated for 30 mins by FRET assay
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 307.39, ALogP 4.44, HBA 3, HBD 2, PSA 43.7, QED 0.75
Compound (SMILES): Nc1nc(-c2ccc(CNC(=O)Cc3ccc(NS(=O)(=O)C4CCOCC4)nc3)cc2)c[nH]1
InChIKey: VRABSGFXQJIXQH-UHFFFAOYSA-N
Target: Mannan-binding lectin serine protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00187
Assay: Inhibition of human MASP-2 (287 to 686 residues) using Z-Lys-SBzl as substrate incubated for 1 hr by plate reader based analysis
Measurement: IC50 = 95.2 nM (pChEMBL 7.019999980926514)
Descriptors: MW 470.56, ALogP 1.83, HBA 7, HBD 4, PSA 152.09, QED 0.39
Compound (SMILES): CC(C)(C(=O)NCCOCCOCCNC(=O)CCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1)C(=O)NCCOCCOCCNC(=O)CCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1
InChIKey: SAXQXTHXEWUSDK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at full-length human 5-HT4R stably expressed in HEK293 cells assessed as increase in intracellular cAMP level incubated for 30 mins under dark condition by reporter gene assay
Measurement: EC50 = 5.46 nM (pChEMBL 8.260000228881836)
Descriptors: MW 1092.13
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1nccc(-n2cc(/C=C/c3cccc(Br)c3)c(C(N)=O)n2)n1
InChIKey: ZOUQDBYXIPNVNP-VOTSOKGWSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counter analysis
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 589.5, ALogP 4.2, HBA 9, HBD 2, PSA 114.43, QED 0.31
Compound (SMILES): CCc1cnc(N2CCC(COc3ccc(C4=CCC(C(=O)N5CC[C@@H](O)C5)CC4)cc3)CC2)nc1
InChIKey: WBARMXBTRKACDP-FXDYGKIASA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells assessed as cAMP level measured after 90 mins by HTRF based assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 490.65, ALogP 4.11, HBA 6, HBD 1, PSA 78.79, QED 0.63
Compound (SMILES): COc1cc(OC)cc(-c2cc3[nH]nc(/C=C/c4ccc(C(=O)N5C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C5)cc4)c3cc2C)c1
InChIKey: ACNGZLKEJARFIT-CCVGHMBXSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using KKKSPGEYVNIEFG as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counter analysis
Measurement: IC50 = 722 nM (pChEMBL 6.139999866485596)
Descriptors: MW 610.76, ALogP 7.2, HBA 6, HBD 1, PSA 96.99, QED 0.25
Compound (SMILES): COc1cc(F)ccc1Oc1nc(C(F)(F)F)ccc1C(=O)Nc1cccc(S(C)(=O)=O)c1
InChIKey: HGJYGFZYBVLOOR-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of Nav1.8 (unknown origin) over expressed in HEK cells assessed as reduction in deltamethrin-stimulated channel activation by FLIPR assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 484.43, ALogP 4.7, HBA 6, HBD 1, PSA 94.59, QED 0.51
Compound (SMILES): Cc1cc2[nH]c(=O)c(N)c(-c3ccc(F)c4[nH]ncc34)c2nc1Cl
InChIKey: SPOLXGJDJICNND-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of recombinant human full-length PKMYT1 expressed in insect cells measured after 15 mins by ADP-glo assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 343.75, ALogP 3.15, HBA 4, HBD 3, PSA 100.45, QED 0.46
Compound (SMILES): COc1cc2c(=O)n(CCN(C)C)c3c4cc5c(cc4ccc3c2cc1OCCN1CCN(C)CC1)OCO5
InChIKey: HQSFEMSBRUVECV-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) assessed as substrate cleavage using 5'-Cy5-GATCTAAAAGACTT-pY-3' DNA substrate measured after 15 mins by gel-based assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 532.64, ALogP 3.23, HBA 9, HBD 0, PSA 68.64, QED 0.32
Compound (SMILES): CN(C)C(=O)c1ccn2c(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)cnc2c1
InChIKey: YICLHOQBVMCSTP-ZFWWWQNUSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 = 2192 nM (pChEMBL 5.659999847412109)
Descriptors: MW 368.42, ALogP 1.82, HBA 6, HBD 2, PSA 74.56, QED 0.73
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1NC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: SFUINKYZAUBLPR-UHFFFAOYSA-N
Target: Sodium-dependent organic anion transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q3KNW5
Assay: Inhibition of C-terminal GFP-fused human SOAT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]DHEAS transport preincubated for 5 mins followed by [3H]DHEAS addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 461.88, ALogP 4.31, HBA 6, HBD 2, PSA 127.64, QED 0.4
Compound (SMILES): CC1=CC(=O)[C@](C)(O)C(=O)/C1=C\Nc1ccc(Cc2ccccc2)cc1
InChIKey: VDYFLXKKXFAYAX-DJAVKIJBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) by Ellman's method
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 347.41, ALogP 3.42, HBA 4, HBD 2, PSA 66.4, QED 0.66
Compound (SMILES): COc1ccc(-c2c[nH]c3ccc(-c4ccc(N5CCN(C(=O)CCCCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cc4)cc23)cc1OC
InChIKey: BWENVBAHQLWXKE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin)
Measurement: IC50 = 614.4 nM (pChEMBL 6.210000038146973)
Descriptors: MW 782.9, ALogP 6.24, HBA 9, HBD 3, PSA 153.38, QED 0.09
Compound (SMILES): C[C@@H](c1oc(=O)c2ccccc2c1C1=CCCN(CCN2CCS(=O)(=O)CC2)C1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: UHXOXVLJQGRMPH-FQEVSTJZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 0.309 nM (pChEMBL 9.510000228881836)
Descriptors: MW 659.74, ALogP 3.46, HBA 12, HBD 2, PSA 160.68, QED 0.26
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(N4CCC[C@@H](NC(C)C5CCC5)C4)nn3)nn2)c2cn[nH]c2c1
InChIKey: LKNOQSUHDWFIJB-WHCXFUJUSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 487.61, ALogP 3.42, HBA 9, HBD 2, PSA 109.67, QED 0.39
Compound (SMILES): Cc1c(-c2ccccc2)cccc1[C@H]1C[C@@H]1c1cc(OCc2cccc(C#N)c2)c(CNCCS(=O)(=O)O)cc1Cl
InChIKey: HQDSLKGHVDTXEP-IHLOFXLRSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 587.14, ALogP 7.01, HBA 5, HBD 2, PSA 99.42, QED 0.14
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@H]1Cc2cnnn2CC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: DKFPSCZFZTUYNL-AAWCNGQVSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Agonist activity at CXCR4 (unknown origin)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 999.11, ALogP -3.37, HBA 14, HBD 15, PSA 424.19, QED 0.03
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)Oc3c(c(O)cc4oc(-c5ccc(O)cc5)c(O)c(=O)c34)C[C@@H]12
InChIKey: WYSSNLIALNRXJV-RPPIVITFSA-N
Target: Oxysterol-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22059
Assay: Binding affinity to OSBP (unknown origin) ORD domain assessed as dissociation constant by FRET assay
Measurement: Kd = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 438.48, ALogP 4.07, HBA 7, HBD 4, PSA 120.36, QED 0.45
Compound (SMILES): COc1cc2c(=O)n(CCN(C)C)c3c4cc5c(cc4ccc3c2cc1OCCCN1CCCC1)OCO5
InChIKey: BEOVMEQRLAHYGP-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) assessed as substrate cleavage using 5'-Cy5-GATCTAAAAGACTT-pY-3' DNA substrate measured after 15 mins by gel-based assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 517.63, ALogP 4.47, HBA 8, HBD 0, PSA 65.4, QED 0.24
Compound (SMILES): Cc1cccnc1-c1ccc(-c2n[nH]c3ncc(-c4ccc5c(c4)CC[C@@H](N4C[C@@H]6C[C@H]4CO6)CC5)cc23)cc1
InChIKey: UEDKBGBTBFEZKX-DTXPUJKBSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human AXL measured after 150 mins by ATP-competitive HTRF based biochemical assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 527.67, ALogP 6.38, HBA 5, HBD 1, PSA 66.93, QED 0.27
Compound (SMILES): Nc1nc(-c2ccc(CNC(=O)CC3CC4(C3)CC(NS(=O)(=O)c3ccccc3)C4)cc2)c[nH]1
InChIKey: RPIWREXAUXEKFV-UHFFFAOYSA-N
Target: Mannan-binding lectin serine protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00187
Assay: Inhibition of human MASP-2 (287 to 686 residues) using Z-Lys-SBzl as substrate incubated for 1 hr by plate reader based analysis
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 479.61, ALogP 3.2, HBA 5, HBD 4, PSA 129.97, QED 0.39
Compound (SMILES): Cn1c(C(=O)NC2(C)CCS(=O)(=O)CC2)nc2ccc(Oc3ncc(Cl)cc3OCC(F)(F)F)cc21
InChIKey: QNWUUUWEUJXOGJ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human DGAT2 expressed in baculovirus infected Sf9 cells using diolein/13C oleoyl-CoA as substrate by measuring [13C]18-triolein production by LC/MS/MS analysis
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 546.96, ALogP 4.05, HBA 8, HBD 1, PSA 112.41, QED 0.5
Compound (SMILES): COc1cccc(Nc2ncc3c(n2)CCCC3=O)c1
InChIKey: KYPQKAGFNLYYKI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells assessed as inhibition constant using kynuramine as substrate preincubated with compound for 2 mins followed by substrate addition
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 269.3, ALogP 2.75, HBA 5, HBD 1, PSA 64.11, QED 0.93
Compound (SMILES): C=CC(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cncc(C)n23)cc1
InChIKey: ZYPZTXUDFKPFDZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 504.55, ALogP 5.09, HBA 7, HBD 2, PSA 124.5, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2ccc(NC(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)cc2)cc1
InChIKey: PIWOPXKFUZRZOO-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 prior to assay by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 648.67, ALogP 3.43, HBA 8, HBD 4, PSA 184.14, QED 0.23
Compound (SMILES): O=C1CC(=O)N(c2ccc(NS(=O)(=O)Cc3ccc(B(O)O)cc3Cl)cc2)c2ccc3ccccc3c2N1
InChIKey: FKDZSUPMCNOHPN-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 549.8
Compound (SMILES): O=C(NC(Cc1ccccc1)C(=O)O)c1c(O)c2ccccc2n(OCC2CC2)c1=O
InChIKey: OGMYLSCPVCWCOB-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of full-length recombinant human BBOX using GBB/2-OG as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by SPE-MS analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 422.44, ALogP 1.97, HBA 6, HBD 3, PSA 117.86, QED 0.51
Compound (SMILES): O=C(O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(C6CC(F)(F)C6)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1
InChIKey: DULTYCOIEPAOCQ-SANMLTNESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal hemagglutinin-tagged human GLP-1R expressed in CHO cells co-transfected with pcDNA3.0 assessed as increase in intracellular cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 0.088 nM (pChEMBL 10.0600004196167)
Descriptors: MW 620.67, ALogP 6.53, HBA 7, HBD 1, PSA 89.71, QED 0.22
Compound (SMILES): O=C1CCCc2cc(C(=O)CSc3nnc[nH]3)ccc2N1
InChIKey: CRLVXNXSEHJLCL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of His-tagged recombinant ARK1C3 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 302.36, ALogP 2.05, HBA 5, HBD 2, PSA 87.74, QED 0.67
Compound (SMILES): S=C(SSc1ccccc1)N1CCCC1
InChIKey: DSEBBDGBFYEDFV-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 N/C terminal 6his tagged 3CL protease extracted from Escherichia coli BL21(DE3) using CA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as fluorescent substrate preincubated for 1 hr followed by substrate addition and measured after 20 mins by FRET analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 255.43, ALogP 3.81, HBA 3, HBD 0, PSA 3.24, QED 0.58
Compound (SMILES): CNCC1OC(COC)Cc2ccsc21
InChIKey: CAMJJLTWERWLHX-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 extracted from CHO-K1 cell membrane coexpressing AGTRL1/Gi by cAMP assay
Measurement: EC50 = 38016 nM (pChEMBL 4.420000076293945)
Descriptors: MW 227.33, ALogP 1.6, HBA 4, HBD 1, PSA 30.49, QED 0.85
Compound (SMILES): COc1cc2[nH]ncc2cc1-n1cc(CN[C@@H]2C[C@H]2c2ccc(F)c(F)c2)nn1.Cl
InChIKey: JGCFFMFWXGFGHT-QLOBERJESA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 (852 residues) incubated for 1 hr by HTRF method
Measurement: IC50 = 3.46 nM (pChEMBL 8.460000038146973)
Descriptors: MW 396.4, ALogP 3.08, HBA 6, HBD 2, PSA 80.65, QED 0.52
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2cnc(-c3ccc4ccccc4c3)[nH]2)cc1
InChIKey: BCVAPGYUPRHFAH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated with compounds for 10 mins measured followed by 60 mins of substrate addition
Measurement: IC50 = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 461.53, ALogP 4.99, HBA 4, HBD 4, PSA 112.9, QED 0.27
Compound (SMILES): Cc1ccc(-c2cc3c(NCC4CCN(C(=O)C5CCC(=O)CC5)CC4)ccnc3[nH]2)c(-c2ccccc2)c1
InChIKey: YYTBRKQEWJUEPA-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (2 to 257 residues) (unknown origin) expressed in transetta cells preincubated for 20 mins followed by probe addition and measured after 1 hr by fluorescence polarization analysis
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 520.68, ALogP 6.62, HBA 4, HBD 2, PSA 78.09, QED 0.3
Compound (SMILES): Cc1ccc(-c2c(C(=O)O)[nH]c3c2CCc2ccccc2-3)c(F)c1
InChIKey: XZZSFLUYUXSLNB-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of N-terminal truncated NDM1 (1 to 49N residues) (unknown origin) extracted from Escherichia coli BL21(DE3) cells using FC5 as substrate preincubated for 10 mins followed by substrate addition and measured immediately by fluorescence based analysis
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 321.35, ALogP 4.59, HBA 1, HBD 2, PSA 53.09, QED 0.72
Compound (SMILES): Fc1cc(NC2=N[C@@H]3COC[C@@H]3CO2)cc(F)c1Oc1ccnc2[nH]cc(C3(C(F)(F)F)CC3)c12
InChIKey: PQIBGACOGHJDKX-BDJLRTHQSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Displacement of Tracer222 from N-terminal GST-tagged/TEV-fused human full length wild type MAP4K1 expressed in baculovirus-infected Sf9 cells incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 494.42, ALogP 5.04, HBA 6, HBD 2, PSA 80.76, QED 0.5
Compound (SMILES): CC(=O)N(C)CC#Cc1ccc2[nH]cc(-c3ccnc(N)n3)c2c1
InChIKey: XLAQAWDEJXBCJZ-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin) expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of K8 tracer by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.37, ALogP 2.04, HBA 4, HBD 2, PSA 87.9, QED 0.71
Compound (SMILES): COc1ccc(CC(=O)N2CCC(NC(=O)NCC(C)C)CC2)cc1OC
InChIKey: PJRAUUWWKXLSKJ-UHFFFAOYSA-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 HPLC-MS analysis
Measurement: IC50 = 20.18 nM (pChEMBL 7.699999809265137)
Descriptors: MW 377.49, ALogP 2.19, HBA 4, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): Cc1nn(-c2cncc(C(F)(F)F)c2)c(C)c1-c1cc(N2CC3CCC(C2)O3)nc2c(-c3ccn[nH]3)cnn12
InChIKey: XGIRAFNETJTZQM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) assessed as reduction in p53 phosphorylation level incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 535.53, ALogP 4.37, HBA 9, HBD 1, PSA 102.05, QED 0.36
Compound (SMILES): COc1cc2c(C3CCC(=O)NC3=O)nn(C)c2cc1N1CCC(N(C)C(=O)OC(C)(C)C)CC1
InChIKey: ZUEKNESJOYMJCO-UHFFFAOYSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of degradation of ePL tagged AIOLOS in human DF15 cells incubated for 4 hrs by luminescence based analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.59, ALogP 2.94, HBA 8, HBD 1, PSA 106, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)c2cc3[nH]ccc3cc2Cl)cc1
InChIKey: BZZHCDDKYNOYFR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at Gal4-fused human Nurr1 LBD transfected in HEK293T cells cotransfected with pFR-Luc and pRL-SV40 incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 300.75, ALogP 4.08, HBA 2, HBD 2, PSA 54.12, QED 0.77
Compound (SMILES): C[C@@H]1CN(c2nc(=O)n(C)c3c2cnn3C)[C@@H](C)CN1C(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: IHXFKEMKLJZLON-SJORKVTESA-N
Target: Diacylglycerol kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P23743
Assay: Inhibition of recombinant human DGKalpha using DLG as substrate preincubated with compound followed by substrate addition and measured after 90 mins in presence of ATP by ADP-Glo reagent based analysis
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 478.55, ALogP 3.63, HBA 7, HBD 0, PSA 59.19, QED 0.45
Compound (SMILES): CC(C)CNC(=O)NCCCCCNC(=O)Cc1ccc2c(c1)OCO2
InChIKey: ZFWFBHRYORRSOM-UHFFFAOYSA-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 HPLC-MS analysis
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 363.46, ALogP 2.2, HBA 4, HBD 3, PSA 88.69, QED 0.56
Compound (SMILES): O=C(NCc1noc(-c2ccccc2)n1)c1cc(-c2ccco2)ccc1Cl
InChIKey: HQKWRELDRYIZHA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of tetracycline-inducible wild type human mGLU1 receptor expressed in human T-REx-293 cells incubated for 2.5 mins by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 379.8, ALogP 4.58, HBA 5, HBD 1, PSA 81.16, QED 0.55
Compound (SMILES): CN(C)Cc1ccc(-c2cccc3c2NC(=O)/C3=C\c2ccnc3ccccc23)cc1
InChIKey: KORBVNYBLWKDCD-JLPGSUDCSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 1 hr by fluorescence based multifunctional microplate reader analysis
Measurement: IC50 = 660.1 nM (pChEMBL 6.179999828338623)
Descriptors: MW 405.5, ALogP 5.46, HBA 3, HBD 1, PSA 45.23, QED 0.46
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)c(F)c1)N[C@H]1CC[C@H](Oc2ccc(O)cc2)CC1
InChIKey: XXZFDQPPLKUBBR-NNUKFRKNSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 428.38, ALogP 4.94, HBA 4, HBD 3, PSA 79.82, QED 0.59
Compound (SMILES): Cl.Clc1c(-c2ccc3c(c2)CNC3)cccc1-c1ccc2c(c1)OCCO2
InChIKey: PUQDCRCONDBPRI-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of PD-1/PD-L1 (unknown origin) by HTRF analysis
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 363.84, ALogP 5.05, HBA 3, HBD 1, PSA 30.49, QED 0.69
Compound (SMILES): COC(=O)c1ccc(-c2ccc3c(c2)CC(=S)N3)cc1
InChIKey: OFDRGFCLYIVHJU-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Botulinum neurotoxins A light chain using SNAPtideflP6 as substrate by SNAPtide assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 283.35, ALogP 3.44, HBA 3, HBD 1, PSA 38.33, QED 0.68
Compound (SMILES): COC(=O)c1ncccc1-n1cc(Cn2cc(OC)c(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc2=O)nn1
InChIKey: BSQWSMCUZQBONG-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human Factor XIa using Boc-Glu(OBzl)-Ala-Arg-AMC assessed as AMC release preincubated for 15 mins followed by substrate addition and measured after 10 mins by microplate fluorescence reader analysis
Measurement: IC50 = 2001 nM (pChEMBL 5.699999809265137)
Descriptors: MW 553.37, ALogP 3.22, HBA 12, HBD 0, PSA 131.84, QED 0.28
Compound (SMILES): CC[C@H](NC(=O)c1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: GIGAMMZXPMERQQ-INIZCTEOSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 365.46, ALogP 3.96, HBA 4, HBD 2, PSA 71.09, QED 0.69
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1ncccc1F
InChIKey: CBVPCHSXBLLCKT-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of recombinant human WEE1 kinase extracted from in presence of [gamma33P]ATP by radiometric protein kinase assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 460.52, ALogP 2.8, HBA 9, HBD 1, PSA 84.11, QED 0.44
Compound (SMILES): O=C(CCCCCN1C(=O)C=CC1=O)NCCCCCCNC(=O)CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
InChIKey: JFKZRMIIIBJHLC-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293T cells assessed as cAMP production incubated for 30 mins by HTRF assay
Measurement: EC50 = 165.6 nM (pChEMBL 6.78000020980835)
Descriptors: MW 803.79, ALogP 7.02, HBA 8, HBD 2, PSA 141.25, QED 0.09
Compound (SMILES): CCn1ncc2cc(-n3cc(CN[C@@H]4C[C@H]4c4ccc(F)c(F)c4)nn3)ccc21.Cl
InChIKey: UWYLFLQLFAWXFF-YFUYRHFLSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 (852 residues) incubated for 1 hr by HTRF method
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 394.43, ALogP 3.56, HBA 6, HBD 1, PSA 60.56, QED 0.54
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccc(/C(N)=N/O)c2)cc1
InChIKey: ZAUKDJZSTWLANN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using BTCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 17890 nM (pChEMBL 4.75)
Descriptors: MW 284.32, ALogP 2.73, HBA 3, HBD 4, PSA 99.74, QED 0.3
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCCC[C@H](NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cncn4CCCCCCCCc4ccccc4)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]4CCCN4C(C)=O)C(N)=O)cc3OC)nc2N1C1CCCC1
InChIKey: OFNSSWDLIVGTMM-WTUNZCRBSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Displacement of biotin-Ahx-PMQSpTPLN from myc-tagged Plk1 in cytosolic lysates (unknown origin) preincubated for 1 hr followed by biotinylated probe addition and measured after 1 hr by ELISA
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1913.25
Compound (SMILES): CCCc1cc(=O)[nH]c(SCC(=O)c2ccc(NC(C)=O)cc2)n1
InChIKey: RTSTYWHXRGWCRL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of His-tagged recombinant ARK1C1 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 345.42, ALogP 2.66, HBA 5, HBD 2, PSA 91.92, QED 0.46
Compound (SMILES): O=C(O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5cccc6c5oc5ccccc56)n4)cc3F)n(C[C@@H]3CCO3)c2c1
InChIKey: QVKMAPWJBFIRTB-SANMLTNESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells coexpressing CRE LUC incubated for 5 hrs by luciferase based microplate reader analysis
Measurement: EC50 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 613.65, ALogP 7.79, HBA 7, HBD 1, PSA 99.61, QED 0.18
Compound (SMILES): Cn1ccc2c(COc3cccc(-c4ccc(Cc5nc6ccc(C(=O)O)cc6n5C[C@@H]5CCO5)c(F)c4)n3)cccc21
InChIKey: MJKJGQVFDPHRHA-VWLOTQADSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells coexpressing CRE LUC incubated for 5 hrs by luciferase based microplate reader analysis
Measurement: EC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 576.63, ALogP 6.39, HBA 7, HBD 1, PSA 91.4, QED 0.21
Compound (SMILES): C[C@H]1CC[C@H](c2ccc3sc(C4CCN(C)CC4)nc3c2)N(C(=O)C(=O)Nc2cnc(N)c3cn[nH]c23)C1
InChIKey: FIZCZKBFOSTXBR-YCRPNKLZSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells assessed as decrease in SDMA level incubated for 24 hrs by ICW assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 532.67, ALogP 3.9, HBA 8, HBD 3, PSA 133.13, QED 0.34