lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCC(N)c1cncc(NC(=O)c2c(N)ncn(-c3c(Cl)cc(OC4CC4)cc3Cl)c2=O)c1
InChIKey: RURJMUCIKWMHPY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of full length human GSK3beta extracted from baculovirus expression system using 5-FAM-KRREILSRRPpSYR-COOH as substrate preincubated for 45 mins followed by substrate addition measured after 120 mins
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 505.36, ALogP 2.96, HBA 9, HBD 3, PSA 147.38, QED 0.42
Compound (SMILES): CCCCCCCCCCCCCNC(=O)NNC(=O)c1cccc(Br)c1
InChIKey: DVASFKYVXPQHIS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 440.43, ALogP 5.7, HBA 2, HBD 3, PSA 70.23, QED 0.27
Compound (SMILES): Nc1c(-c2ccc(F)c3[nH]ncc23)c2ncc(C3CC3)cc2[nH]c1=O
InChIKey: DNSFMHRAKCZUGN-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to NanoLuc-fused PKMYT1 (unknown origin) transfected in HEK293T cells preincubated with compound for 2 hrs followed by substrate addition and measured after 5 mins by NanoBRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 335.34, ALogP 3.07, HBA 4, HBD 3, PSA 100.45, QED 0.52
Compound (SMILES): COc1cccc(C(CCN(C)C)Oc2cccc3c2OCO3)c1.O=C(O)C(=O)O
InChIKey: AUNCDZVFFVLGKG-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]-nisoxetine from NET in rat hippocampal membrane incubated for 8 hrs by liquid scintillation counting method
Measurement: Ki = 267.7 nM (pChEMBL 6.570000171661377)
Descriptors: MW 329.4, ALogP 3.5, HBA 5, HBD 0, PSA 40.16, QED 0.78
Compound (SMILES): CCCCC(=O)N1Cc2cc(-c3ccccc3-c3nnn[nH]3)ccc2C1C
InChIKey: OYKLMNASTXDTLQ-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 expressed in CHO-K1 cells overexpressing GNA14 assessed as induction of IP-1 accumulation incubated for 90 mins by HTRF assay
Measurement: EC50 = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 361.45, ALogP 4.13, HBA 4, HBD 1, PSA 74.77, QED 0.74
Compound (SMILES): O=C(Cc1nnn[nH]1)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIKey: VTMYTKVXWPETQT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by stopped-flow technique
Measurement: Ki = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 340.31, ALogP 1.11, HBA 5, HBD 1, PSA 78.01, QED 0.91
Compound (SMILES): O=C(CN1C(=O)COc2ccc(C(F)(F)F)cc21)NC1(C(=O)O)CCCCC1
InChIKey: VRMMXLWWSJINEN-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of ERAP1 in human HeLa cells assessed as reduction in SINFEKL presentation
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 400.35, ALogP 2.33, HBA 4, HBD 2, PSA 95.94, QED 0.81
Compound (SMILES): NC(=S)c1cccc(-c2cn(C3CCOCC3)c3c(Cl)c(CNC(=O)C4CC5(CCN(CCNC(=O)c6cccnc6)CC5)C4)ccc23)c1
InChIKey: IFTGTOGCFXNOAY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET domain (2046 to 2330 residues)(unknown origin) incubated for 1 hr by FP assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 699.32, ALogP 5.88, HBA 7, HBD 3, PSA 114.51, QED 0.18
Compound (SMILES): CSc1nc(-c2cccc(NC(=O)c3cccc(O)c3CN3Cc4ccccc4C3=O)c2)c(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)c2)[nH]1
InChIKey: DBLFPZMZQSDENE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible inhibition of EGFR L858R mutant (696 to 1022 residues) (unknown origin) extracted from baculovirus infected Sf9 insect cells in presence of ATP by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 722.87, ALogP 7.13, HBA 9, HBD 5, PSA 138.51, QED 0.09
Compound (SMILES): O=C(CCCCCCC(=O)N[C@@H]1C[C@H]1c1ccccc1)NO
InChIKey: PPPFTXGZZMYUJQ-LSDHHAIUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 0.239 nM (pChEMBL 9.619999885559082)
Descriptors: MW 304.39, ALogP 2.5, HBA 3, HBD 3, PSA 78.43, QED 0.37
Compound (SMILES): COc1cc(C#N)ccc1OCc1nccc(OC2CCN(Cc3nc4sc(C(=O)O)cc4n3C[C@@H]3CCO3)CC2)n1
InChIKey: ZYMYOTRWAMOKQD-FQEVSTJZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as beta-arrestin2 recruitment incubated for 5 mins by bioluminescence based Envision multiplate reader analysis
Measurement: EC50 = 7.78 nM (pChEMBL 8.109999656677246)
Descriptors: MW 590.66, ALogP 3.88, HBA 12, HBD 1, PSA 144.85, QED 0.27
Compound (SMILES): CCCCCn1nc(C(=O)NC(C)(C)CO)cc1-c1sccc1C
InChIKey: BLPAANDOYZDCMD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: EC50 = 273.8 nM (pChEMBL 6.559999942779541)
Descriptors: MW 349.5, ALogP 3.61, HBA 5, HBD 2, PSA 67.15, QED 0.72
Compound (SMILES): O=C(Nc1cnn(-c2cccc(NC(=O)C3CC3)c2)c1)Nc1cccc2ccccc12
InChIKey: MGVBOSVPSSRLFY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 2568 nM (pChEMBL 5.590000152587891)
Descriptors: MW 411.47, ALogP 5.02, HBA 4, HBD 3, PSA 88.05, QED 0.43
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCCCCCCO)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: DAASBTWOHWEFFH-PLQXJYEYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 732.95, ALogP 8.64, HBA 9, HBD 1, PSA 133.27, QED 0.13
Compound (SMILES): Cc1ccc(OCCN(C)C)cc1C(=O)N[C@H](C)c1cc(-c2cccs2)cc(-c2cccs2)c1
InChIKey: PKKXMVUNJPXGBH-HXUWFJFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS-CoV-2 Main protease assessed as inhibition constant by SPR analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 490.69, ALogP 6.88, HBA 5, HBD 1, PSA 41.57, QED 0.28
Compound (SMILES): Fc1cc(NC2=NCC3(CCC3)CO2)cc(F)c1Oc1ccnc2[nH]cc(C3(C(F)(F)F)CC3)c12
InChIKey: FHYVCYAAFTUCPT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of MAP4K1 in human PBMC assessed as inhibition of SLP76 phosphorylation at Ser376 residue incubated for 30 mins in presence of anti-CD3 antibody, anti-IgG crosslinking antibody and PGE2 by HTRF assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 492.45, ALogP 6.2, HBA 5, HBD 2, PSA 71.53, QED 0.43
Compound (SMILES): NC(=O)NC[C@@H](CCCB(O)O)[C@H](N)C(=O)O
InChIKey: WAUDLIJXVMCCRM-RITPCOANSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of recombinant human Arg2 extracted from Escherichia coli incubated for 30 mins by Ellman's method
Measurement: IC50 = 5180 nM (pChEMBL 5.289999961853027)
Descriptors: MW 247.06
Compound (SMILES): COCCOc1cccc(-c2ccccc2-c2ccc(C(=O)Nc3ccc(OC)cc3C(=O)O)o2)c1
InChIKey: UKNJHRXYBPKQDY-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at wildtype human GPR17 expressed in human 1321N1 cells co-expressing pLVX-IRES assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition and measured immediately by plate reader analysis
Measurement: IC50 = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 487.51, ALogP 5.6, HBA 6, HBD 2, PSA 107.23, QED 0.28
Compound (SMILES): CC(C)c1ccccc1-c1ccc(C(=O)Nc2ccc(F)cc2C(=O)O)o1
InChIKey: NHSIOYLSAIRKOM-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at wildtype human GPR17 expressed in human 1321N1 cells co-expressing pLVX-IRES assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition and measured immediately by plate reader analysis
Measurement: IC50 = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 367.38, ALogP 5.16, HBA 3, HBD 2, PSA 79.54, QED 0.65
Compound (SMILES): COC[C@H](NC(=O)c1ccn(S(C)(=O)=O)c1)C(=O)Nc1nc(-c2cccc(-c3ccncc3)c2)cs1
InChIKey: AXMLAOCXALIIRY-FQEVSTJZSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of C-terminal his6/FLAG-tagged BRG1 (unknown origin) (1 to 1647 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 525.61, ALogP 2.86, HBA 9, HBD 2, PSA 132.28, QED 0.34
Compound (SMILES): COc1ccccc1-c1nc(C(=O)O)cs1
InChIKey: CUVKRPUNVDDPKG-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Inhibition of [3H]NCS-382 binding to CaMKIIalpha in rat brain cortical membrane assessed as inhibition constant incubated for 1 hrs by TopCount NXT microplate scintillation counter analysis
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 235.26, ALogP 2.52, HBA 4, HBD 1, PSA 59.42, QED 0.89
Compound (SMILES): CCOc1ccc2cc(C(=O)NS(=O)(=O)c3ccccc3-c3ccccc3)oc2c1
InChIKey: MDPWIRLDPDLLMP-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of KAT6A in human MVLN cells assessed as decrease in estrogen receptor level incubated for 24 hrs by gene reporter assay
Measurement: IC50 = 9750 nM (pChEMBL 5.010000228881836)
Descriptors: MW 421.47, ALogP 4.62, HBA 5, HBD 1, PSA 85.61, QED 0.49
Compound (SMILES): O=C(Nc1ccc(-c2nc(-c3ccc(Br)cc3)cs2)cc1)C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIKey: FQNGSMPXSNPOJY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH using CMNPC as substrate by microplate reader analysis
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 616.99, ALogP 6.93, HBA 5, HBD 1, PSA 79.37, QED 0.25
Compound (SMILES): CN1CC2CCC(C1)N2C(=O)c1ccc(Nc2ncc(Br)c(Nc3ccccc3C(N)=O)n2)cc1
InChIKey: IWUWSCPGMKRZBW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin)
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 536.43, ALogP 3.74, HBA 7, HBD 3, PSA 116.48, QED 0.44
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(-c4c(Cl)ccc(C(F)F)c4F)c(F)cn3)n(-c3ccncn3)c2C1
InChIKey: UZUWMPNBECRTLN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 514.87, ALogP 5.29, HBA 6, HBD 0, PSA 76.8, QED 0.27
Compound (SMILES): CC(C)(C)CC(C)(C)n1nnnc1CNCC1CCN(c2ncc(C(=O)NO)cn2)CC1
InChIKey: KXFPKSRJLCRJRO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged recombinant full length human HDAC6 (1 to 1215 residues) extracted from baculovirus infected Sf9 cells using ZMAL (Z-Lys(Ac)-AMC) as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 445.57, ALogP 1.76, HBA 10, HBD 3, PSA 133.98, QED 0.41
Compound (SMILES): N#Cc1csc(NC(=O)c2cc(O[C@@H]3CCOC3)c3sccc3n2)n1
InChIKey: CMXSWJVBAUBUCH-SNVBAGLBSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated with compound for 140 secs followed by treated with glutamate EC20 for 125 sec and treated with glutamate EC80 for 90 sec by Fluo-4 AM dye based fluorescence assay relative to glutamate
Measurement: IC50 = 559 nM (pChEMBL 6.25)
Descriptors: MW 372.43, ALogP 3.04, HBA 8, HBD 1, PSA 97.13, QED 0.76
Compound (SMILES): CCCCC(=O)NC1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21
InChIKey: DFGLQVCWODCDJP-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 expressed in CHO-K1 cells overexpressing GNA14 assessed as induction of IP-1 accumulation incubated for 90 mins by HTRF assay
Measurement: EC50 = 1093.96 nM (pChEMBL 5.960000038146973)
Descriptors: MW 361.45, ALogP 3.83, HBA 4, HBD 2, PSA 83.56, QED 0.7
Compound (SMILES): CN1CCC(N[C@H]2CC[C@H](Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)CC2)CC1
InChIKey: ZYJAVFUBRKRSIN-MXVIHJGJSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK4/cyclin D3 (unknown origin) using FAM-P8 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by caliper EZ II reader analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 467.66, ALogP 3.66, HBA 7, HBD 2, PSA 78.32, QED 0.68
Compound (SMILES): NC(=O)Nc1ccc(Oc2ccnc(-c3cnn(CCCCCCC(=O)NO)c3)c2)cc1
InChIKey: DPLVPGMXLSGALC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed substrate addition and measured after 1 hr by caliper EZ reader II analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.49, ALogP 3.68, HBA 7, HBD 4, PSA 144.39, QED 0.2
Compound (SMILES): N/C(=N\O)c1cccc(NC(=O)Nc2ccccc2F)c1
InChIKey: YJCRRVGQXCVCRC-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 = 11280 nM (pChEMBL 4.949999809265137)
Descriptors: MW 288.28, ALogP 2.56, HBA 3, HBD 4, PSA 99.74, QED 0.3
Compound (SMILES): C[C@@H](c1oc(=O)c2ccccc2c1-c1ccccc1)n1nc(-c2cncc(O)c2)c2c(N)ncnc21
InChIKey: UHYUYJPGCLWAHM-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma 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 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 476.5, ALogP 4.56, HBA 9, HBD 2, PSA 132.95, QED 0.38
Compound (SMILES): O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N(Cc1ccc(CCc2nnn[nH]2)cn1)CC1CC1
InChIKey: PFYAWAABCNNTAX-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) using cofilin as substrate by RapidFire assay
Measurement: IC50 = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 517.62, ALogP 3.23, HBA 7, HBD 2, PSA 133.83, QED 0.31
Compound (SMILES): COCCN[C@H]1CC[C@H](Nc2ncc3cc(C(=O)N(C)C)n(C4CCCC4)c3n2)CC1
InChIKey: IDXOSVOMFWVEFR-IYARVYRRSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK4/cyclin D3 (unknown origin) using FAM-P8 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by caliper EZ II reader analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 428.58, ALogP 3.21, HBA 7, HBD 2, PSA 84.31, QED 0.63
Compound (SMILES): Cn1cc(-c2oc3ncnc(Oc4ccc(NC(=O)c5cn(C)n(-c6ccc(C(F)(F)F)cc6)c5=O)cc4)c3c2-c2cccc(N)c2)cn1
InChIKey: SFMADZBJMFIDOW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro3 (unknown origin) incubated for 3 hrs in presence of substrate/ATP by ADP-Glo assay
Measurement: IC50 = 451.2 nM (pChEMBL 6.349999904632568)
Descriptors: MW 666.62, ALogP 6.43, HBA 11, HBD 2, PSA 148.02, QED 0.19
Compound (SMILES): C=C(C)C1CCC(C)=CC1O
InChIKey: OLAKPNFIICOONC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor extracted from HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by liquid scintillation spectrophotometric analysis
Measurement: Ki = 374.5 nM (pChEMBL 6.429999828338623)
Descriptors: MW 152.24, ALogP 2.28, HBA 1, HBD 1, PSA 20.23, QED 0.57
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccc(F)cc4)cc32)c(C)c1NC(=O)c1ccc2ncoc2c1
InChIKey: HSBOKDQOGNQOLT-SNNLMFDCSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human GRK6 expressed in Sf9 cells using porcine brain tubulin as substrate incubated for 30 secs followed by [gamma-32P]ATP addition measured after 5 mins by phosphor imaging screen analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 563.59, ALogP 6.15, HBA 5, HBD 4, PSA 129.12, QED 0.18
Compound (SMILES): Cc1cn(C)nc1Nc1cc2cc(-c3cnccn3)nc(N)c2cn1
InChIKey: PQSSDPYTYIGHKN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase greatwall (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GX5
Assay: Inhibition of MASTL in human MDA-MB-231 cells assessed as reduction in ENSA phosphorylation incubated for 1 hr by sandwich ELISA
Measurement: IC50 = 1182 nM (pChEMBL 5.929999828338623)
Descriptors: MW 332.37, ALogP 2.45, HBA 8, HBD 2, PSA 107.43, QED 0.59
Compound (SMILES): COCC(=O)N1CCc2[nH]c3c(Cl)c(Cl)ccc3c2[C@@H]1C
InChIKey: DWCKYKBOPOOIPJ-QMMMGPOBSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS in human THP-1 cells transfected with dsDNA and lipofectamine assessed as accumulation of cGAMP measured after 120 mins by QExective analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 327.21, ALogP 3.57, HBA 2, HBD 1, PSA 45.33, QED 0.92
Compound (SMILES): Cc1nn(C)cc1-c1ccnc(Nc2ccc3c(c2)N(C(C)C)[C@H](C)C(=O)N3C)n1
InChIKey: DVXVGILCHCLRNN-OAHLLOKOSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURKA (unknown origin) using caliper substrate CTD3 by mobility shift assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 405.51, ALogP 3.51, HBA 7, HBD 1, PSA 79.18, QED 0.72
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3ccc4nc(C)c(=O)[nH]c4c3)CC2)c(F)n1
InChIKey: LNZPMMKTRIAVPX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of N-terminal 6His-tagged full-length recombinant human PARP2 by fluorescence anisotropy assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 410.45, ALogP 1.45, HBA 6, HBD 2, PSA 94.22, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccccc2-c2cn([C@@H]3[C@@H](O)[C@@H](Sc4ccccc4)O[C@H](CO)[C@@H]3O)nn2)cc1
InChIKey: KXZSRACEQIYWQK-RSFKBIFASA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human Galectin-3 assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 18000 nM (pChEMBL 4.75)
Descriptors: MW 599.65, ALogP 2.43, HBA 12, HBD 4, PSA 189.94, QED 0.16
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1ccc(-c2ccccc2OCCc2ccccc2)o1
InChIKey: OMHAQLMBSZZZTB-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at wildtype human GPR17 expressed in human 1321N1 cells co-expressing pLVX-IRES assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition and measured immediately by plate reader analysis
Measurement: IC50 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 427.46, ALogP 5.52, HBA 4, HBD 2, PSA 88.77, QED 0.39
Compound (SMILES): CCCCN(CCCC)CCCOc1c2c(c(C(=O)C(C)C)c3c1[C@@H](C(C)C)C1=C(O3)C(C)(C)C(=O)C(C)(C)C1=O)OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]2C(C)C
InChIKey: KBZBDNZQRHGKOS-RNPORBBMSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 802.11, ALogP 10.38, HBA 9, HBD 0, PSA 116.28, QED 0.1
Compound (SMILES): CCc1c(N2CCN(C(=O)C3=C4NC=NC4CC=N3)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIKey: YYJSMUXMOHQDKF-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal GST-tagged WRN (500 to 946 residues) (unknown origin) expressed in Escherichia coli BL21 cells preincubated with compound for 15 mins followed by DNA and ATP addition by fluorometric helicase assay
Measurement: IC50 = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 692.7, ALogP 2.56, HBA 12, HBD 2, PSA 150.82, QED 0.38
Compound (SMILES): CC(C)c1cnc(N2CC(CS(C)(=O)=O)C2)c2cnc(Nc3ccnc(N4CCC(O)C(C)(F)C4)n3)cc12
InChIKey: KBRHRZPPQDIMOA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin)
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 543.67, ALogP 3.07, HBA 10, HBD 2, PSA 124.44, QED 0.46
Compound (SMILES): CC(c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)N1CC(Cc2ccc(C(=O)Nc3ccccc3N)cc2)C1
InChIKey: INDDKWKJTWMRQK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 511.63, ALogP 4.3, HBA 7, HBD 3, PSA 121.93, QED 0.32
Compound (SMILES): Cc1cc(C)c(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3CC(F)(F)F)c2-c2ccc(C#N)c(F)c2)cc1C
InChIKey: PPLKLWMLYWFKLF-QFIPXVFZSA-N
Target: Lysine-specific histone demethylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB78
Assay: Inhibition of N-terminal GST-tagged recombinant full length human LSD2 expressed in Baculovirus using Bio- H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 535.59, ALogP 6.4, HBA 5, HBD 1, PSA 70.87, QED 0.3
Compound (SMILES): C[C@@H](NC(=S)Nc1ccccc1)c1ccc(Br)cc1
InChIKey: QFOOMDSCOQUQNB-LLVKDONJSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 44700 nM (pChEMBL 4.349999904632568)
Descriptors: MW 335.27, ALogP 4.5, HBA 1, HBD 2, PSA 24.06, QED 0.81
Compound (SMILES): COC[C@H](NC(=O)c1ccn(C(C)(C)C#N)n1)C(=O)Nc1nc(-c2cccc(N3C[C@@H](C)O[C@@H](C)C3)n2)cs1
InChIKey: POODMQRETKLDHW-QKLQHJQFSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of C-terminal his6/FLAG-tagged BRG1 (unknown origin) (1 to 1647 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 552.66, ALogP 2.66, HBA 11, HBD 2, PSA 147.29, QED 0.41
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(nn(C)c5c3)N(C)C(=O)N4)CC2)c(F)n1
InChIKey: JFSMDYNIXNKPAE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of N-terminal GST-tagged human PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 cells measured after 2 hrs by ELISA
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 452.49, ALogP 1.77, HBA 7, HBD 2, PSA 98.63, QED 0.59
Compound (SMILES): CC(=O)N1CCC(Nc2ccc3c(c2)C(=O)N(C[C@H](O)CN2CCc4ccccc4C2)CC32CC2)CC1
InChIKey: IRYXSELPLSAVII-AREMUKBSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 502.66, ALogP 3.02, HBA 5, HBD 2, PSA 76.12, QED 0.64
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(C(=O)NCCCCCC(=O)NO)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: NUIWWTJUSIMSHA-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) by fluorescence based assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 625.15, ALogP 4.84, HBA 7, HBD 5, PSA 140.03, QED 0.09
Compound (SMILES): CSc1ccccc1[C@H]1CCCN1C(=O)CNC(=O)N(Cc1ccc(N)c(Cl)c1)Cc1nnn(C)n1
InChIKey: BIUCYKAPVPAYSR-HXUWFJFHSA-N
Target: Peptidyl-prolyl cis-trans isomerase F, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P30405
Assay: Binding affinity to human full length N-terminal CypD (42 to 207 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant by SPR method
Measurement: Kd = 180 nM (pChEMBL 6.75)
Descriptors: MW 529.07, ALogP 3.24, HBA 8, HBD 2, PSA 122.27, QED 0.34
Compound (SMILES): O=C(O)C(Cc1ccccc1)(OCc1n[nH]c2cc(-n3nnc4cnc(Cl)cc43)ccc12)C(=O)O
InChIKey: MYQZCJMMKDOLNV-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 in human MDA-MB-231 cells by malachite green phosphate assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 492.88, ALogP 3.01, HBA 8, HBD 3, PSA 156.11, QED 0.22
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2ccccc2C(F)(F)F)s1)C(=O)O
InChIKey: CADVOLMVMDOCSN-SNVBAGLBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Agonist activity at recombinant rat GluN1/GluN2C NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 358.34, ALogP 2.58, HBA 4, HBD 3, PSA 92.42, QED 0.77
Compound (SMILES): CCCNNC(=O)CCCCNCc1ccc(-c2cccc(-c3ccccc3)c2C)nc1OC
InChIKey: MDQMXDZIXPLRSO-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Ac-Leu-Gly-Lys (Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 45 mins by TECAN microtiter plate reader analysis
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 460.62, ALogP 5.02, HBA 5, HBD 3, PSA 75.28, QED 0.25
Compound (SMILES): Cn1nncc1-c1cc2cc(Nc3nn(C)c4c3[C@@H]3CC[C@H]4N(C4CCC4)C3)ncc2c(N)n1
InChIKey: YQUPBUZGYSZTET-FZKQIMNGSA-N
Target: Serine/threonine-protein kinase greatwall (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GX5
Assay: Inhibition of MASTL in human MDA-MB-231 cells assessed as reduction in ENSA phosphorylation incubated for 1 hr by sandwich ELISA
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 456.56, ALogP 3.27, HBA 10, HBD 2, PSA 115.6, QED 0.48
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c(Cc3ccc(-c4ccc5occc5c4)c(Cl)c3)sc3c2CCOC3)cc1
InChIKey: PCWCUBUEFWCMDO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at EP4 receptor (unknown origin) expressed in HEK293 cells preincubated for 30 mins followed by PGE2 stimulation by GloSensor cAMP assay
Measurement: IC50 = 7.87 nM (pChEMBL 8.100000381469727)
Descriptors: MW 558.06, ALogP 7.11, HBA 5, HBD 2, PSA 88.77, QED 0.22
Compound (SMILES): COc1cccc2cc(C(=O)NCc3cnnn3Cc3ccccc3Cl)c(=O)oc12
InChIKey: PMJSCTBAQLNCGM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 15420 nM (pChEMBL 4.809999942779541)
Descriptors: MW 424.84, ALogP 3.02, HBA 7, HBD 1, PSA 99.25, QED 0.48
Compound (SMILES): COc1ccc2c(c1)C(=O)/C(=C/c1ccc(C(=O)Nc3ccccc3N)cc1)S2
InChIKey: DCPPOIUUDCBLGV-MTJSOVHGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr under 470 nm illumination by fluorogenic assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 402.48, ALogP 4.86, HBA 5, HBD 2, PSA 81.42, QED 0.48
Compound (SMILES): Cc1oc2ccc(OCc3cc(F)ccc3Cl)cc2c1C(=O)O
InChIKey: DPRSUHAPJSCANX-UHFFFAOYSA-N
Target: Solute carrier family 26 member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXS9
Assay: Inhibition of SLC26A6 (unknown origin) transfected in rat FRT cells by YFP fluorescence quenching assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 334.73, ALogP 4.81, HBA 3, HBD 1, PSA 59.67, QED 0.74
Compound (SMILES): Oc1ccc(NC(=S)Nc2cc(Cl)cc(Cl)c2)cc1
InChIKey: YLVBHDCCNJRHMH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 57800 nM (pChEMBL 4.239999771118164)
Descriptors: MW 313.21, ALogP 4.51, HBA 2, HBD 3, PSA 44.29, QED 0.56
Compound (SMILES): CSc1ccc2c(c1)c(CCN)c(C)n2Cc1ccc(Cl)cc1Cl.Cl
InChIKey: LUUTYBXTNDLJKI-UHFFFAOYSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15357
Assay: Inhibition of SHIP-2 (unknown origin) by malachite green solution based fluorescence polarization analysis
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 379.36, ALogP 5.53, HBA 3, HBD 1, PSA 30.95, QED 0.59
Compound (SMILES): COCCNc1ccc(CN(CC2CC2)C(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)nc1
InChIKey: HQDBONKFHNHOIU-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) using cofilin as substrate by RapidFire assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 494.62, ALogP 3.99, HBA 6, HBD 2, PSA 100.63, QED 0.37
Compound (SMILES): O=C1CC(=O)N(c2ccc(NS(=O)(=O)c3ccc(B(O)O)cc3Cl)cc2)c2ccc3ccccc3c2N1
InChIKey: PXXFMWOJHMQYLO-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 = 891 nM (pChEMBL 6.050000190734863)
Descriptors: MW 535.77
Compound (SMILES): CCO/C(C)=N/Oc1ccc(/C=C/C(=O)c2ccc(C)cc2)cc1
InChIKey: DTUWVASNTOJEIG-SUKHYTALSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB reagent based Ellman's method
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 323.39, ALogP 4.64, HBA 4, HBD 0, PSA 47.89, QED 0.26
Compound (SMILES): C=C(C(=O)Nc1ccc(C(=O)c2ccccc2)cc1)C(F)(F)F
InChIKey: LJNYGIIVPODFNB-UHFFFAOYSA-N
Target: Protein disulfide-isomerase A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30101
Assay: Inhibition of recombinant PDIA3 (unknown origin) preincubated for 1 hrs followed by bovine insulin addition and measured after 80 mins by absorbance based reductase assay
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 319.28, ALogP 3.97, HBA 2, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: LDKMRKUZLFJRJY-ZGGCLWGFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to N-terminal his-tagged SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by ITC analysis
Measurement: Kd = 4798 nM (pChEMBL 5.320000171661377)
Descriptors: MW 1550.81
Compound (SMILES): C[C@@H]1CN(c2cccc(-c3csc(N(C)C(=O)CNC(=O)c4ccn(S(C)(=O)=O)c4)n3)n2)C[C@H](C)O1
InChIKey: NRBUPMVPVXUHGG-IYBDPMFKSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of C-terminal his6/FLAG-tagged BRG1 (unknown origin) (1 to 1647 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 532.65, ALogP 1.82, HBA 10, HBD 1, PSA 126.73, QED 0.49
Compound (SMILES): COc1ccc(CNC2=C(c3ccccc3)C(=O)N(Cc3ccccc3)C2=O)cc1
InChIKey: OYMNOTRXACQUBG-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GST-tagged LXRbeta LBD (unknown origin) measured after 6 hrs in presence of fluorescein-TRAP220/DRIP-2 by TR-FRET assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 398.46, ALogP 3.77, HBA 4, HBD 1, PSA 58.64, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(O)c(NC(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)c1
InChIKey: FQYGMNQDIWNLGV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins prior to assay by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 96.5 nM (pChEMBL 7.010000228881836)
Descriptors: MW 545.55, ALogP 1.88, HBA 8, HBD 4, PSA 175.27, QED 0.35
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(C)(C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCC)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)C(N)=O)C(=O)O)C(=O)O)C(=O)O
InChIKey: FIZVTRIZEQPPIJ-GBKKEIANSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in 2%HSA treated human OVCAR-5 cells assessed as intracellular cAMP accumulation incubated for 30 mins with 2% HSA pretreated compound by HTRF assay
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 4041.75
Compound (SMILES): Clc1ccc(C(c2ccccc2)N2CCN(Cc3nnc(-c4ccc(Cl)cc4Cl)o3)CC2)cc1
InChIKey: MRQNMVQACJDAEV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate in presence of hemin by TMPD reagent-based colorimetry
Measurement: IC50 = 30320 nM (pChEMBL 4.519999980926514)
Descriptors: MW 513.86, ALogP 6.6, HBA 5, HBD 0, PSA 45.4, QED 0.29
Compound (SMILES): CCCCC(=O)N1CCC2(CC1)CN(c1ccccc1-c1nnn[nH]1)C2
InChIKey: DPLLAGCUVRNQGA-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 expressed in CHO-K1 cells overexpressing GNA14 assessed as induction of IP-1 accumulation incubated for 90 mins by HTRF assay
Measurement: EC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 354.46, ALogP 2.49, HBA 5, HBD 1, PSA 78.01, QED 0.89
Compound (SMILES): CN1CCC(Oc2ccc(-c3ccc4c(n3)C(=O)C(N)=CC4=O)cc2)CC1
InChIKey: CUVYSEVOHBYZIN-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of TGase 2 in HREC (human retinal microvascular endothelial cells) assessed as 5-(biotinamido)pentylamine and sulfo-cyanine3 (Cy3)-labeled streptavidin by measuring fluorescence intensity by confocal microscopy
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 363.42, ALogP 2.44, HBA 6, HBD 1, PSA 85.52, QED 0.9
Compound (SMILES): COc1cccc2c(N3CCC(F)(CNS(N)(=O)=O)CC3)ncnc12
InChIKey: FKCWOUIXAHGQRR-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 in human MDA-MB-231 cells using p-NPh-5TMP as substrate at pH 9.5 measured after 60 mins
Measurement: IC50 = 2.88 nM (pChEMBL 8.539999961853027)
Descriptors: MW 369.42, ALogP 0.74, HBA 6, HBD 2, PSA 110.44, QED 0.8
Compound (SMILES): CC1(C)NC(=O)[C@H](CCCCCC(=O)[C@H](O)CO)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: MCPVEPXHYRIJGU-NNXSRULWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Binding affinity to HDAC1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 5650 nM (pChEMBL 5.25)
Descriptors: MW 544.65, ALogP -0.03, HBA 7, HBD 5, PSA 165.14, QED 0.26
Compound (SMILES): Nc1ccc(CN(CC2CC2)C(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)nc1
InChIKey: FSMYDOMJSZIHRO-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) using cofilin as substrate by RapidFire assay
Measurement: IC50 = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 436.54, ALogP 3.52, HBA 5, HBD 2, PSA 105.39, QED 0.56
Compound (SMILES): CCC(=O)Nc1ccc(OC)c(Nc2cc(-c3[nH]c(SC)nc3-c3cccc(NC(=O)c4cccc(O)c4CN4Cc5ccccc5C4=O)c3)ccn2)c1
InChIKey: BKYDUWBNJIRNBO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible inhibition of EGFR L858R mutant (696 to 1022 residues) (unknown origin) extracted from baculovirus infected Sf9 insect cells in presence of ATP by HTRF assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 739.86, ALogP 8.08, HBA 9, HBD 5, PSA 161.57, QED 0.08
Compound (SMILES): CCCc1cc(NC(=O)Cc2ccc(-n3cnc4cc(-c5cnn(C)c5)ccc43)cc2)on1
InChIKey: UCXVLBQPSPSVRG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 440.51, ALogP 4.55, HBA 7, HBD 1, PSA 90.77, QED 0.4
Compound (SMILES): O=C(Nc1ccc2c(c1)OC(F)(F)O2)Nc1c[nH]c2ccc(Br)cc12
InChIKey: KZQILGOYJAIOBN-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Inhibition of mouse STING in mouse RAW cells assessed as secreted luciferase reporter of interferon stimulated gene (ISG) measured after 24 hrs incubation by QUANTI-Luc detection assay
Measurement: IC50 = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 410.17, ALogP 4.9, HBA 3, HBD 3, PSA 75.38, QED 0.56
Compound (SMILES): CC(C)(O)c1nc([S@](N)(=O)=NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cs1
InChIKey: ZMEAOBWKTURBPF-MUUNZHRXSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Antagonist activity against NLRP3 in human Whole blood cells assessed as inhibition of LPS-induced IL-1beta secretion pretreated for 1 hr followed by LPS stimulation measured after 18 hrs by HTRF analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 420.56, ALogP 3.28, HBA 5, HBD 3, PSA 117.67, QED 0.71
Compound (SMILES): [2H]C([2H])([2H])n1cc(-c2ccnc(Nc3cc(NC(=O)C=C)c(N4CCC(CNC(=O)OC(C)(C)C)CC4)cc3OC)n2)c2ccccc21
InChIKey: SCPIZSGBEMNGAT-VPYROQPTSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) using Glu/Tyr as substrate incubated for 1 hr by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 611.75, ALogP 6.25, HBA 9, HBD 3, PSA 122.64, QED 0.19
Compound (SMILES): O=C1CC(=O)N(c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)c2ccc3ccccc3c2N1
InChIKey: CRGONHOFLDXTQH-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 = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 475.5, ALogP 4.79, HBA 4, HBD 2, PSA 95.58, QED 0.42
Compound (SMILES): O=C(Nc1cccc(Br)c1)NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)nc2)cc1
InChIKey: XSUFBECJJQUMKB-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of N-terminus SYYHHHHHH-tagged human fructose 1,6-bisphosphatase C179S mutant extracted from Escherichia coli BL21 (DE3) cells using fructose1,6-bisphosphate as substrate assessed as NADP+ reduction to NADPH in presence of NADP+, PGI and G6PDH by spectrophotometric analysis
Measurement: IC50 = 7830 nM (pChEMBL 5.110000133514404)
Descriptors: MW 509.77, ALogP 4.26, HBA 5, HBD 3, PSA 117.26, QED 0.44
Compound (SMILES): COc1cc(-c2cc(-c3cnn(C4CCOCC4)c3)cnc2N)cc(OC(F)F)c1C(=O)NC1CC1
InChIKey: WVJLEXKNGVZDAH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of recombinant full length human SIK2 assessed as luminescence signal using AMARAtide/ATP as substrate measured after 120 mins by microplate reader
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 499.52, ALogP 4.05, HBA 8, HBD 2, PSA 113.52, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1
InChIKey: JCHYNIFGJCKLAU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins prior to assay by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 68.3 nM (pChEMBL 7.170000076293945)
Descriptors: MW 543.58, ALogP 1.85, HBA 7, HBD 3, PSA 155.04, QED 0.43
Compound (SMILES): N#Cc1nccc(C(=O)NCc2c[nH]c3ccccc23)n1
InChIKey: SJQMMYCDPIWIQP-UHFFFAOYSA-N
Target: Deubiquitinase and deneddylase Dub1 (SINGLE PROTEIN), Chlamydia trachomatis serovar L2 (strain ATCC VR-902B / DSM 19102 /434/Bu)
UniProt: B0B9A0
Assay: Inhibition of recombinant Chlamydia trachomatis DUB1 (130 to 401 residues) using Ub-Rh110Gly as fluorogenic substrate incubated for 60 mins by enzymatic analysis
Measurement: IC50 = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 277.29, ALogP 1.76, HBA 4, HBD 2, PSA 94.46, QED 0.76
Compound (SMILES): C=CCC1(O)CCOC2(CCN(Cc3ccccc3)CC2)C1
InChIKey: VMGMRYZJAOSIEH-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]di-o-tolylguanidine from sigma 2 receptor in rat liver membrane assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 808 nM (pChEMBL 6.090000152587891)
Descriptors: MW 301.43, ALogP 3.14, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCN[C@@H](Cc2c[nH]cn2)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: ZFVKTQKOLREBDY-YRGUDCOPSA-N
Target: D-histidine 2-aminobutanoyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain Mu50 / ATCC 700699)
UniProt: A0A0H3JXA8
Assay: Inhibition of N-terminal his6-tagged Staphylococcus aureus ATCC 700699 CntL using SAM as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 25 mins in presence of NADPH by microplate reader analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 464.51, ALogP -1.23, HBA 12, HBD 6, PSA 197.32, QED 0.2
Compound (SMILES): COc1nn([C@H]2C[C@H](C)N(C)C2)cc1-c1cnc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)cc1OC(C)C
InChIKey: VHGJTSQWVHFZSO-ICSRJNTNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged wild-type human EGFR (669 to 1210 residues) expressed in Sf21 cells using BML-P243 as substrate incubated for 90 mins in presence of ATP by AlphaLISA assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 593.71, ALogP 3.74, HBA 13, HBD 1, PSA 142.18, QED 0.29
Compound (SMILES): Cn1cc(-c2cnc(N)c(C(=O)N[C@H]3CCC[C@@H]3OCc3ccc(-c4ccc5c(c4)CC[C@@H]5N4CCN(CCO)CC4)cc3)c2)cn1
InChIKey: HCSBCYBDUWUOCM-IMKBVMFZSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of N-terminal His-tagged recombinant human Axl (473 to end residues) expressed in baculovirus-infected Sf9 cells using biotin-labeled TK and ATP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 635.81, ALogP 4.2, HBA 9, HBD 3, PSA 121.77, QED 0.24
Compound (SMILES): CCn1ccc2c([C@@](O)(CC)c3ccc(C(F)(F)F)nc3)n(C)nc2c1=O
InChIKey: MLDKDKGVWZTJSR-QGZVFWFLSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged recombinant human DHODH (29 to 395 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 380.37, ALogP 2.81, HBA 6, HBD 1, PSA 72.94, QED 0.76
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2
InChIKey: SRUVYUBLNQJMKF-PMCHYTPCSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to NanoLuc-fused CRBN (unknown origin) transfected in live HEK293 cells using NanoGlo as substrate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 263.7 nM (pChEMBL 6.579999923706055)
Descriptors: MW 786.27, ALogP 4.11, HBA 13, HBD 2, PSA 191.25, QED 0.12
Compound (SMILES): O=[N+]([O-])c1ccc(SSC(=S)N2CCC(O)CC2)cc1
InChIKey: OTKGNBZJSQESCK-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PL protease
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 330.46, ALogP 3.08, HBA 6, HBD 1, PSA 66.61, QED 0.4
Compound (SMILES): O=C(Nc1ccc(-c2nc(-c3ccc(Cl)cc3)no2)cc1)[C@@H]1CC(=O)N(C[C@H]2CCCNC2)C1
InChIKey: RBZIYGFPUJDENM-QFBILLFUSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Negative allosteric modulation of human RXFP3 receptor expressed in CHO-K1 cell membrane assessed as inhibition of relaxin-3-induced stimulation of [35S]GTPgammaS binding followed by relaxin-3 addition and measured after 1 hr
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 479.97, ALogP 3.84, HBA 6, HBD 2, PSA 100.36, QED 0.56
Compound (SMILES): CCc1nc(C(C)C)c(-c2cc3c(=O)n(C)cc(-c4cc(C(C)(C)O)c(F)cc4Oc4c(C)cc(F)cc4C)c3o2)[nH]1
InChIKey: FJMDUDCBRAGNFT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD2 (348 to 464 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 214.99 nM (pChEMBL 6.670000076293945)
Descriptors: MW 575.66, ALogP 7.79, HBA 6, HBD 2, PSA 93.28, QED 0.21