lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cnccc1Nc1cnnc(-c2cc(Cl)ccc2F)c1
InChIKey: HZQABRKKTOXSFQ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK5 (80 to end residues) expressed in baculovirus infected Sf9 insect cells using ALK5 peptide as substrate incubated for 2 hrs in presence of ATP by ADP-Glo assay
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 330.75, ALogP 4.08, HBA 5, HBD 1, PSA 59.93, QED 0.78
Compound (SMILES): Fc1ccc(F)c(CNCCCCCCCCNc2ccnc3cc(Cl)ccc23)c1
InChIKey: YTWBSMIHHCQMRI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE by DTNB reagent based Ellman's method
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 431.96, ALogP 6.71, HBA 3, HBD 2, PSA 36.95, QED 0.31
Compound (SMILES): Cc1ccc(N2CCN(C(=N)N)CC2)cc1C(=O)NC1(c2cccc3ccccc23)CC1
InChIKey: YNSVUXQWPORDSR-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 427.55, ALogP 3.58, HBA 3, HBD 3, PSA 85.45, QED 0.44
Compound (SMILES): N#Cc1cccc(C2SCCC(=O)N2c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: MJBSKDCRJUYNTR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant by stopped-flow carbon dioxide hydrase assay
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 373.46, ALogP 2.37, HBA 5, HBD 1, PSA 104.26, QED 0.89
Compound (SMILES): COc1ccc(-c2cnn3c(N4CCOCC4)cc(C(C)C)nc23)cc1
InChIKey: MVDFSBCODGXAKF-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor in human Huh-7 cells transfected with CYP1A1 regulated luciferase reporter gene assessed as inhibition of TCDD-induced receptor activation incubated for 20 hrs by dual luciferase assay
Measurement: IC50 = 15280 nM (pChEMBL 4.820000171661377)
Descriptors: MW 352.44, ALogP 3.36, HBA 6, HBD 0, PSA 51.89, QED 0.72
Compound (SMILES): O=C(O)c1csc(-c2ccc(-c3ccccc3)cc2)n1
InChIKey: ZJCHELCCQOJGRW-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Inhibition of [3H]HOPCA 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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 281.34, ALogP 4.18, HBA 3, HBD 1, PSA 50.19, QED 0.78
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2=NN(C3CC3)C(=O)[C@]2(Cc2ccccn2)C1
InChIKey: SQDPQXZKGQFSCT-RNWIMVQKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: Agonist activity at rat GHSR expressed in CHO cells incubated for 60 min by FLIPR assay
Measurement: EC50 = 0.021 nM (pChEMBL 10.680000305175781)
Descriptors: MW 532.65, ALogP 1.64, HBA 7, HBD 2, PSA 130.22, QED 0.48
Compound (SMILES): Cc1ccc(-c2cc3c(NCCN4CCN(C(=O)C5C(C)(C)C5(C)C)CC4)ccnc3[nH]2)c(-c2ccccc2)c1
InChIKey: FTGUIBHZIINXKL-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 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 535.74, ALogP 6.44, HBA 4, HBD 2, PSA 64.26, QED 0.29
Compound (SMILES): COC(=O)c1ccccc1-n1cc(Cn2cc(OC)c(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc2=O)nn1
InChIKey: IMBNMDYAFBDCOA-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 = 1662 nM (pChEMBL 5.78000020980835)
Descriptors: MW 552.38, ALogP 3.83, HBA 11, HBD 0, PSA 118.95, QED 0.28
Compound (SMILES): O=C(O)c1[nH]c2c(c1-c1ccc(Cl)cc1)CCc1ccccc1-2
InChIKey: SXMPTSJVTDNQRO-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 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 323.78, ALogP 4.8, HBA 1, HBD 2, PSA 53.09, QED 0.71
Compound (SMILES): C[C@@H](Nc1nc(NC2CC2)nc(C2=CC(O)CCC2)n1)C(F)(F)F
InChIKey: GCASMSAIRBQKHO-RZZZFEHKSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate preincubated with compound for 16 hrs followed by substrate addition and measured after 1 hr in presence of NADPH by fluorescence based analysis
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 343.35, ALogP 2.74, HBA 6, HBD 3, PSA 82.96, QED 0.76
Compound (SMILES): CCc1nnc(N2Cc3ccc(-c4ccccc4-c4nnn[nH]4)cc3C2)o1
InChIKey: MTDMASZXVJEPMB-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 359.39, ALogP 3, HBA 7, HBD 1, PSA 96.62, QED 0.6
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3ccc(C(=O)NCCNc4ncc5c(C)cc(=O)n(C6CCCC6)c5n4)cc3)nc2c1
InChIKey: MJCYLHXYCLMOLM-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of full length recombinant human CDK6/CyclinD3 co-expressed by baculovirus in Sf9 insect cells using histone H1 as substrate by ADP-glo kinase assay
Measurement: IC50 = 667.52 nM (pChEMBL 6.179999828338623)
Descriptors: MW 595.66, ALogP 3.98, HBA 10, HBD 3, PSA 153.12, QED 0.21
Compound (SMILES): COc1ccc(C2C=C(Nc3cccc(S(N)(=O)=O)c3)C(=O)N2c2cccc(S(N)(=O)=O)c2)cc1O
InChIKey: ASHPAZHCNASWNY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA-I incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 86.4 nM (pChEMBL 7.059999942779541)
Descriptors: MW 530.58, ALogP 1.78, HBA 8, HBD 4, PSA 182.12, QED 0.36
Compound (SMILES): Cc1ccc(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3CC(F)(F)F)c2-c2ccc(C#N)c(F)c2)cc1C
InChIKey: WNZNPRGUODEYEU-QFIPXVFZSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal GST-tagged recombinant human LSD1 (172 to 852 residues) expressed in Baculovirus insect cells using Bio-H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 521.56, ALogP 6.09, HBA 5, HBD 1, PSA 70.87, QED 0.32
Compound (SMILES): COc1nc(O)c(C(=O)[C@@H](C)C[C@H](C)[C@H](Cl)CCl)c(O)c1OC
InChIKey: OVULNOOPECCZRG-XHNCKOQMSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase
Measurement: IC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 366.24, ALogP 3.2, HBA 6, HBD 2, PSA 88.88, QED 0.54
Compound (SMILES): CCn1ccc(Oc2ccc(Nc3ncc4cc(-c5c(Cl)cccc5Cl)c(=O)n(C)c4n3)nc2)n1
InChIKey: BRZXYICGEPSDLC-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to PKMYT1 (unknown origin) assessed as dissociation constant
Measurement: Kd <= 10 nM (pChEMBL 8)
Descriptors: MW 508.37, ALogP 5.45, HBA 9, HBD 1, PSA 99.75, QED 0.33
Compound (SMILES): CCn1cc(-n2nc(C(=O)Nc3cccc(C(=O)O)c3)c3c2C(=O)N(Cc2ccccc2)CC3)cn1
InChIKey: DLOVGDOKQKDLND-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC16:0 as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate analysis
Measurement: IC50 = 189.6 nM (pChEMBL 6.71999979019165)
Descriptors: MW 484.52, ALogP 3.24, HBA 7, HBD 2, PSA 122.35, QED 0.42
Compound (SMILES): CC1(C)CNC(=O)c2ccc(-c3ccnc(Nc4ccc(C5(S(C)(=O)=O)CC5)cc4)n3)cc21
InChIKey: SMGLLCUZNKITFM-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of N-terminal GST-tagged recombinant full-length wildtype human CDK9/Cyclin K extracted from baculovirus infected Sf9 cells using RNA polymerase CTD peptide as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 30 mins by ADP-Glo reagent based assay
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 462.58, ALogP 3.94, HBA 6, HBD 2, PSA 101.05, QED 0.6
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc3c(c2)C(=O)N(C)C3=O)n1
InChIKey: PJQFZDDYCMBHEA-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 425.45, ALogP 4.39, HBA 7, HBD 1, PSA 108.21, QED 0.48
Compound (SMILES): CC(C)[C@H]1C(=O)N(Cc2cccc3ccccc23)C[C@@H]2N(C(=O)NCCCC(F)(F)F)CCC(=O)N12
InChIKey: SWLJLSWREGBQGK-GGAORHGYSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Agonist activity at Staphylococcus aureus ClpP extracted from Escherichia coli BL21 (DE3) cells using alpha-casein as substrate assessed as substrate hydrolysis preincubated for 15 mins followed by substrate addition and measured after 2 hrs by SDS-PAGE analysis
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 504.55, ALogP 4.12, HBA 3, HBD 1, PSA 72.96, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1
InChIKey: XMOAMARSGUQDEL-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 = 717 nM (pChEMBL 6.139999866485596)
Descriptors: MW 571.63, ALogP 1.3, HBA 8, HBD 3, PSA 155.04, QED 0.35
Compound (SMILES): CCOC(=O)c1ncn2c1c(C)c(C(=O)NCCCCCCCCNC(=O)OC(C)(C)C)c1ccccc12
InChIKey: MCMZWQYCKXIRPA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flumazenil from human recombinant alpha1-beta3-gamma2 GABAA receptors expressed in mouse LTK- cells incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 524.66, ALogP 5.57, HBA 7, HBD 2, PSA 111.03, QED 0.24
Compound (SMILES): O=C1Cc2cc(F)ccc2N1
InChIKey: DDIIYGHHUMKDGI-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at Luc-fused AhR (unknown origin) transcriptional activity expressed in human LS174T cells incubated for 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 151.14, ALogP 1.32, HBA 1, HBD 1, PSA 29.1, QED 0.59
Compound (SMILES): CC(=O)N1CCC2(CC1)CC(=O)c1ccc(-c3nc(Nc4ccc(N5CCCCC5)cn4)ncc3F)cc1O2
InChIKey: XFZLFRADCKWMHP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) incubated for 60 mins in presence of ATP by plate reader based analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 530.6, ALogP 4.76, HBA 8, HBD 1, PSA 100.55, QED 0.52
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)Nc3cccc([N+](=O)[O-])c3Cl)cc2)c2c(N)noc2n1
InChIKey: VRTFBIWZYMVVFF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin) using Abltide as substrate incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 438.83, ALogP 4.99, HBA 7, HBD 3, PSA 149.21, QED 0.3
Compound (SMILES): O=C(CCSc1ccc(-c2ccc(F)cc2)cn1)NCc1ccc(F)cc1
InChIKey: JSTGWNCFBGUIOB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-induced human HeLa cells incubated for 48 hrs by absorbance based assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 384.45, ALogP 4.83, HBA 3, HBD 1, PSA 41.99, QED 0.59
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(N3CCN(S(C)(=O)=O)CC3)c(C#N)c2)ncc1-c1ccc(N)nc1
InChIKey: BPSIRIHIBFHFJX-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation in cDNA preincubated with compound for 1 hr in presence of biotin-labeled dNTPs by ELISA
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 621.73, ALogP 4.76, HBA 11, HBD 2, PSA 174.15, QED 0.26
Compound (SMILES): C=CC(=O)Nc1cc(N(C(=O)NCc2ccccc2)[C@H]2CC[C@H](Nc3ccc(C#N)cn3)CC2)ccc1N1CCN(C)[C@@H](C)C1
InChIKey: YDIVNOFTOAKGJU-FMYROPPKSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 209.1 nM (pChEMBL 6.679999828338623)
Descriptors: MW 606.78, ALogP 5.36, HBA 7, HBD 3, PSA 116.63, QED 0.28
Compound (SMILES): CC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cccc(F)c1
InChIKey: KSPQRJSIKCGAOM-JKPRVCTESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Binding affinity to human Cathepsin L assessed as inhibition constant using Cbz-FR-AMC as substrate preincubated for 20 mins at room temperature followed by substrate addition measured after 10 mins by FRET assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 471.57, ALogP 3.05, HBA 4, HBD 3, PSA 104.37, QED 0.46
Compound (SMILES): CN[C@H]1COc2c(S(=O)(=O)NC(=O)Nc3c(-c4ccc([N+](=O)[O-])cc4)ccc4c3CCC4)cnn2C1
InChIKey: DJECSAWNPNIWLZ-MRXNPFEDSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in PMA-differentiated human THP-1 cells assessed as reduction in LPS/MSU-induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins prior to MSU addition and measured after 4 hrs by ELISA method
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 512.55, ALogP 2.44, HBA 9, HBD 3, PSA 157.49, QED 0.34
Compound (SMILES): O=S1(C2CC2)=N[Se]c2ccccc21
InChIKey: QEUMGXLRKRZJCI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone pan-PPAR green from recombinant GST-tagged human PPAR-gamma ligand binding domain (E235 to Y505 residues) extracted from Escherichia coli BL21 (DE3) cells by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 258.2
Compound (SMILES): CCCCCC(=O)Nc1nc(C)c(-c2ccc(OC)c(S(=O)(=O)NCc3cc(F)c(F)c(F)c3)c2)s1
InChIKey: VWLTYYCPNZAUNT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4KIII-beta (unknown origin)
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 541.62, ALogP 5.54, HBA 6, HBD 2, PSA 97.39, QED 0.25
Compound (SMILES): C[C@@H](C(=O)Nc1cc(Cl)cc(-c2ccccc2)c1)N(C)C(=O)c1cccnc1C(=O)O
InChIKey: PWWPDOQZSOKGPD-AWEZNQCLSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of human cGAS using ATP,GTP and dsDNA as substrate incubated for 3 hrs by Kinase-glo max luminescent kinase assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 437.88, ALogP 4.2, HBA 4, HBD 2, PSA 99.6, QED 0.6
Compound (SMILES): CCC(C(=O)Nc1cc(NC2CCNCC2)ccc1C)n1cc(Cl)cc2nc(SCc3ccc(F)cc3)nc1-2
InChIKey: QSDIPHPGFOUBGA-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS-CoV-2 3CL protease assessed as dissociation constant by SPR analysis
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 567.13, ALogP 6.53, HBA 7, HBD 3, PSA 83.87, QED 0.2
Compound (SMILES): CS(=O)(=O)n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(N4CCCC4)n3)cs2)c1
InChIKey: VUOGCEZTGZAUGI-UHFFFAOYSA-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 474.57, ALogP 1.78, HBA 9, HBD 2, PSA 126.29, QED 0.53
Compound (SMILES): FC(F)(F)c1ccc2c(NCCCCCCCCNC3NCCN3)ccnc2c1
InChIKey: YVVOPGSBZNHOIK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Non-competitive inhibition of recombinant human AChE by DTNB reagent based Ellman's method
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 409.5, ALogP 4.07, HBA 5, HBD 4, PSA 61.01, QED 0.42
Compound (SMILES): CN1CCN(c2ccc(-c3ccc4nc(-c5ccc(C(=O)Nc6cccc(F)c6)cc5)[nH]c4c3)cc2)CC1
InChIKey: ZHKSOJXKDAFGIZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of full-length recombinant human PAK4 (1 to 591 residues) expressed in baculovirus expression system by ADP-Glo Max assay
Measurement: IC50 = 22.26 nM (pChEMBL 7.650000095367432)
Descriptors: MW 505.6, ALogP 6.04, HBA 4, HBD 2, PSA 64.26, QED 0.31
Compound (SMILES): CCn1c(=O)sc2cc(-c3ccc(C(=O)O)c(O)c3)ccc21
InChIKey: UFYYXZSXTSDLDM-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin)
Measurement: IC50 = 30240 nM (pChEMBL 4.519999980926514)
Descriptors: MW 315.35, ALogP 3.15, HBA 5, HBD 2, PSA 79.53, QED 0.78
Compound (SMILES): C[C@@H]1CN(C(=O)C(=O)Nc2cnc(N)c3cn[nH]c23)[C@@H](c2ccccc2)CN1C(=O)C1(C)CC1
InChIKey: PDLPKTWJEDILBM-RDTXWAMCSA-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 461.53, ALogP 2.08, HBA 6, HBD 3, PSA 137.31, QED 0.51
Compound (SMILES): CCOC(=O)/C=C/C(=O)NNC(=O)CCc1ccccc1C(=O)N[C@H](C)c1cccc(-c2ccsc2)c1
InChIKey: NGNIZYCYXXXQSI-JKIKYLSZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PL protease using Dabcyl-FTLRGG/APTKV-Edans as substrate preincubated for 30 mins followed by substrate addition measured for 1 hr by FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 519.62, ALogP 4.11, HBA 6, HBD 3, PSA 113.6, QED 0.21
Compound (SMILES): COc1cc(-c2ccc3cc(N)ccc3c2)cc(OC)c1OC
InChIKey: XBHDBLPHLXFYMQ-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of recombinant human NQO2 using DCPIP and EPR as substrate measured over 1 min in presence of FAD by spectrophotometric analysis
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 309.37, ALogP 4.11, HBA 4, HBD 1, PSA 53.71, QED 0.74
Compound (SMILES): CC[C@H](O)C(C[C@@H](C)N)(c1ccccc1)c1ccccc1
InChIKey: IZZIQFNJHDNHIZ-QAPCUYQASA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Antagonist activity at GluN1/GluN2A receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 283.42, ALogP 3.48, HBA 2, HBD 2, PSA 46.25, QED 0.85
Compound (SMILES): COc1nc(NC2CCN(C(C)=O)CC2F)nn2ccc(-c3ccc4nnn(CC(F)F)c4c3)c12
InChIKey: INAMSYBCRFHRPX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 488.47, ALogP 2.79, HBA 9, HBD 1, PSA 102.47, QED 0.45
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(NC(=O)N3CCC(O)CC3)cc2)ncc1Cl
InChIKey: URPNUGYEFTWQSQ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) in presence of substrate/ATP incubated for 40 mins by kinase-Glo plus luminescence kinase assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 495.97, ALogP 3.97, HBA 7, HBD 5, PSA 131.51, QED 0.35
Compound (SMILES): COC(=O)c1cc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3c2)cnc1OC
InChIKey: UCKVICOINRMESB-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta (unknown origin) using PIP2:3PS as substrate preincubated for 20 mins followed by ATP addition and measured after 1 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 1.59 nM (pChEMBL 8.800000190734863)
Descriptors: MW 491.55, ALogP 2.93, HBA 9, HBD 1, PSA 115.77, QED 0.52
Compound (SMILES): O=C(NCc1ccc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1CCCCCN1C2
InChIKey: HVCVPYDLKHSRAA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by microtiter plate integration assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 418.4, ALogP 1.58, HBA 6, HBD 2, PSA 94.88, QED 0.79
Compound (SMILES): O=C(O)[C@@H]1CC(F)(F)CN1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIKey: PYVBXWNGNWKILL-ZTCKUSIGSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Displacement of [3H]GX-545 from Nav1.7 VSD4 (unknown origin)
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 477.52, ALogP 5.23, HBA 3, HBD 1, PSA 66.84, QED 0.61
Compound (SMILES): C[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: IRDYLEQSFOIALU-KWDXPJCYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-NECA from human A3 receptor extracted from human HeLa cell membrane assessed as inhibition of radioligand binding incubated for 180 mins by by microplate beta scintillation counter analysis
Measurement: Ki = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 501.71, ALogP 2.34, HBA 8, HBD 3, PSA 105.32, QED 0.37
Compound (SMILES): C[C@H](c1cccc2ccccc12)N(C)Cc1cnccn1
InChIKey: FOZZIIDBLCEYQW-CQSZACIVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 papain-like protease (PLpro) (1564 to 1876 residues) extracted from Escherichia coli BL21 (DE3) cells using Dabcyl-KTSAVLQ/SGFRKME as substrate incubated for 60 mins by FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 277.37, ALogP 3.82, HBA 3, HBD 0, PSA 29.02, QED 0.73
Compound (SMILES): N=C(N)NCCC[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N(CC(N)=O)CCNC(=O)NCCCCCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: QFQGBQOOSBQRII-YTCPBCGMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at MOR (unknown origin)
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 708.87, ALogP -0.36, HBA 8, HBD 9, PSA 262.09, QED 0.08
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(n(C)nc5c3)N(C)C(=O)N4)CC2)c(F)n1
InChIKey: DTULUEGCUXDWAQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) measured after 2 hrs by ELISA
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 452.49, ALogP 1.77, HBA 7, HBD 2, PSA 98.63, QED 0.59
Compound (SMILES): Cc1ccc(NC[C@]2(C)CCCN2)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: ICWYHFADYMCXSX-BCHFMIIMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease extracted from Escherichia coli BL21 (DE3) cells measured for 60 mins by FRET based analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 401.55, ALogP 5.19, HBA 3, HBD 3, PSA 53.16, QED 0.53
Compound (SMILES): COc1cc(-c2ccccc2NCCCn2ccnc2)ccc1OCc1ccccc1
InChIKey: ZNEMAEZSCJHCAC-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin) using H-Gln-AMC as substrate incubated for 60 mins at pH 7.0 HEPES buffer by fluorescence-based assay method
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 413.52, ALogP 5.64, HBA 5, HBD 1, PSA 48.31, QED 0.34
Compound (SMILES): CCOC(=O)Cn1cnc2c(OCc3cccc(Oc4ccccc4)c3)nc(N)nc21
InChIKey: HPVNXZGUVKJDAI-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of full length pin1 (unknown origin) expressed in Escherichia coli
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 419.44, ALogP 3.34, HBA 9, HBD 1, PSA 114.38, QED 0.43
Compound (SMILES): O=C(OC1Cc2ccccc2C1)c1c(-c2ccc3ccccc3c2)nc2occn12
InChIKey: JFWHBRFUYAELFW-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR expressed in human HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by Luciferase reporter gene assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 394.43, ALogP 5.07, HBA 5, HBD 0, PSA 56.74, QED 0.4
Compound (SMILES): N#Cc1ccc2c(c1)c(-c1cccc(N)c1)cn2CCCCCCC(=O)NO
InChIKey: JINRBDXNBXQNOM-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4Me2 as substrate by fluorescence based HRP-coupled amplex red assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 376.46, ALogP 4.22, HBA 5, HBD 3, PSA 104.07, QED 0.24
Compound (SMILES): O=C(c1cnn2c(C(F)F)cc(-c3ccc(Cl)cc3)nc12)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: REXFQEKQLYGOSA-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of human TLR4 in LPS-stimulated HEK-Blue hTLR4 cells assessed as reduction in SEAP activity incubated for 24 hrs by microplate reader assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 594.01, ALogP 6.81, HBA 5, HBD 0, PSA 53.74, QED 0.2
Compound (SMILES): O=C(Nc1ccccc1F)c1ccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)o1
InChIKey: MQYVDLRYHQIXBD-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQI as substrate incubated for 40 mins in presence of Mg/ATP mix by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.47, ALogP 5.27, HBA 5, HBD 2, PSA 72.09, QED 0.44
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCO[C@H](c2ccccc2)C1)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1
InChIKey: CHPSNDRDIUDYHG-KCHLEUMXSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Binding affinity to N-terminal his6-tgged STAT6 (unknown origin) (113 to 658 residues) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 697.7, ALogP 5.06, HBA 6, HBD 3, PSA 136.48, QED 0.21
Compound (SMILES): CNC[C@@H](Cc1ccc(Cl)cc1)N(C)C(=O)C[C@H]1Cc2ccccc2N1C(=O)c1cncc2ccccc12
InChIKey: YBERSSZLPKXNCB-CLJLJLNGSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N/C terminal SARS-CoV-2 main protease extracted from Escherichia coli using EDANS-VNSTLQSGLRK-(Dabcyl)M as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 527.07, ALogP 5.14, HBA 4, HBD 1, PSA 65.54, QED 0.35
Compound (SMILES): CC(C)n1ccc2c(Cc3ccc(C(F)(F)F)nc3)n(C)nc2c1=O
InChIKey: LIODZYDSYLQHJI-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (158 to 569 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 350.34, ALogP 3.32, HBA 5, HBD 0, PSA 52.71, QED 0.73
Compound (SMILES): C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCC4CN(CCCCCCC(=O)NO)N=N4)cn1c23
InChIKey: WBBVEPRDFVEKPT-OYKVQYDMSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 586.67, ALogP 2.08, HBA 11, HBD 3, PSA 144.1, QED 0.21
Compound (SMILES): Cc1ccc(-c2cc3c(NCCC4CCNCC4)ccnc3[nH]2)c(-c2ccccc2)c1
InChIKey: SQGOINSMSLOZGM-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 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 410.57, ALogP 6.01, HBA 3, HBD 3, PSA 52.74, QED 0.36
Compound (SMILES): COc1cc2c(cc1OCCCCCC1CCSS1)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: QNMCYVJUCOUFTD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured after 15 mins by Ellman's method
Measurement: IC50 = 7.63 nM (pChEMBL 8.119999885559082)
Descriptors: MW 539.81, ALogP 7.45, HBA 6, HBD 0, PSA 38.77, QED 0.21
Compound (SMILES): CC(=O)N1CCC(Nc2ccc3c(c2)C(=O)N(C[C@H](O)CN2CCc4ccccc4C2)CC32CCC2)CC1
InChIKey: PAVNJZBDTZTDRC-HHHXNRCGSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant N-terminal FLAG-tagged human full-length PRMT5/full length human MEP50 extracted from baculovirus expression system using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by multimode plate reader analysis
Measurement: IC50 = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 516.69, ALogP 3.41, HBA 5, HBD 2, PSA 76.12, QED 0.62
Compound (SMILES): COc1cccc(CNC(=O)c2c(C)cc(N3C[C@@H]4C[C@H]3CO4)nc2OCC(F)(F)F)c1
InChIKey: UDEPVPGEDYESQZ-RDJZCZTQSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Induction of Kv7.2/3 (unknown origin) channel opening overexpressed in HEK293 cells by FLIPR potassium assay
Measurement: EC50 = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 451.45, ALogP 3.25, HBA 6, HBD 1, PSA 72.92, QED 0.7
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3ccc(C(=O)NCCCNc4ncc5c(C)cc(=O)n(C6CCCC6)c5n4)cc3)nc2c1
InChIKey: BOJFRNIQSWGVLV-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of full length recombinant human CDK6/CyclinD3 co-expressed by baculovirus in Sf9 insect cells using histone H1 as substrate by ADP-glo kinase assay
Measurement: IC50 = 218.52 nM (pChEMBL 6.659999847412109)
Descriptors: MW 609.69, ALogP 4.37, HBA 10, HBD 3, PSA 153.12, QED 0.2
Compound (SMILES): COc1ccc(-c2cnc3[nH]cc(-c4csc(C)n4)c3c2)cc1Cl
InChIKey: SRRKMGSKLXGQDC-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Displacement of 4X tracer 222 from AAK1 (unknown origin) incubated for 1 hr by LanthaScreen Europium Kinase Binding assay
Measurement: IC50 = 867.8 nM (pChEMBL 6.059999942779541)
Descriptors: MW 355.85, ALogP 5.32, HBA 4, HBD 1, PSA 50.8, QED 0.54
Compound (SMILES): S=C(NCCc1ccccc1)Nc1cc(Cl)cc(Cl)c1
InChIKey: DHVBCEPPCAYPQL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 325.26, ALogP 4.52, HBA 1, HBD 2, PSA 24.06, QED 0.81
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](N)CSSC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCNC(=N)N)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)O)NC1=O
InChIKey: XXWFKQUFOYYKFP-RRCVVGCZSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Binding affinity to SmBit-tagged RXFP3 (unknown origin) expressed in HEK cells assessed as inhibition constant incubated for 1 hr by NanoBiT assay
Measurement: Ki = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 3497.09
Compound (SMILES): CCOc1nc(-c2cccc(NC(=O)c3cccc(O)c3CN3Cc4ccccc4C3=O)c2)c(-c2ccnc(NC(C)=O)c2)[nH]1
InChIKey: QWBLDHGXJWBXGU-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 < 10 nM (pChEMBL 8)
Descriptors: MW 602.65, ALogP 5.61, HBA 7, HBD 4, PSA 149.54, QED 0.17
Compound (SMILES): Cn1cnc2ccc(-c3nc4ccc(C5CC5)nc4n(-c4ccc(OC(F)F)cc4)c3=O)cc21
InChIKey: CCSIOPVACBKPQW-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) using L-methionine and ATP as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins by kinase-glo max reagent based microplate reader analysis
Measurement: IC50 = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 459.46, ALogP 4.81, HBA 7, HBD 0, PSA 74.83, QED 0.38
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CN)c1c[nH]c2ccc(OC)cc12)c1nc(-c2ccc(C(F)(F)F)cc2)c[nH]1
InChIKey: MQHHWZJTDBCQKZ-OFNKIYASSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) incubated for 30 mins by ALIS assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 513.56, ALogP 5.68, HBA 4, HBD 4, PSA 108.82, QED 0.22
Compound (SMILES): CCn1ccc(-c2cc(-c3cnn(C)c3)cc([C@@H](C)NC(=O)c3ccccc3CCC(=O)NNC(=O)C34CC(C3)C4)c2)n1
InChIKey: DWQLATQRWOYACM-KGUSEGQSSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PL protease preincubated for 30 mins followed by substrate addition measured after 3 hrs
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 579.71, ALogP 4.34, HBA 7, HBD 3, PSA 122.94, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1F
InChIKey: GNXCGKKQCHJWOK-ISRFRVOZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 1.5 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.49, ALogP 3.3, HBA 3, HBD 2, PSA 75.27, QED 0.47
Compound (SMILES): O=C(O)c1ccc(Br)c(NS(=O)(=O)c2ccc(Cl)s2)c1
InChIKey: WENFWRMHBPFEQN-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of human PDHK1 using myelin basic protein as substrate pre-incubated for 20 min followed by addition of [gamma-33P]-ATP measured after 2 hrs by Radiometric Hotspot kinase assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 396.67, ALogP 3.66, HBA 4, HBD 2, PSA 83.47, QED 0.83
Compound (SMILES): Cc1ccc2nc(-c3ccc(F)cc3)c(CC(=O)N3CCCC3)n2c1.O=C(O)C(O)C(O)C(=O)O
InChIKey: YYGNDELGNQHFSB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by automated patch clamp method
Measurement: IC50 = 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 337.4, ALogP 3.61, HBA 3, HBD 0, PSA 37.61, QED 0.73
Compound (SMILES): COc1cc2ncnc(Nc3n[nH]c4ccc(F)cc34)c2cc1OC
InChIKey: REXSAHRBCIOTQV-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of human NOD1 expressed in HEK-Blue hNOD1 cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 30 mins followed by C12-iE-DAP addition and measured after 18 hrs by absorbance based spectrophotometric analysis
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 339.33, ALogP 3.41, HBA 6, HBD 2, PSA 84.95, QED 0.59
Compound (SMILES): COc1ccc(Cc2ccccc2)c(OC2CCN(C)CC2)c1
InChIKey: GZMBYYLECHHZAF-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-mepyramine from human histamine H1 receptor expressed in HEK293T cells assessed as inhibition constant incubated for 4 hrs by competitive binding assay
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 311.43, ALogP 3.76, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: JVGYLJAWYIPVEX-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 439.3, ALogP 5.19, HBA 3, HBD 2, PSA 75.27, QED 0.58
Compound (SMILES): CS(=O)(=O)N1CC2(CC2C(=O)N[C@@H](CCCCNC(=O)c2c(O)cccc2F)c2ncc(-c3ccc4ccccc4c3)[nH]2)C1
InChIKey: SVYXQGTVWLXVMZ-YNMFNDETSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) incubated for 30 mins by ALIS assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 619.72, ALogP 4.11, HBA 6, HBD 4, PSA 144.49, QED 0.19
Compound (SMILES): C[C@H]1C[C@@H](C(=O)O)N(C(=O)c2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)C1
InChIKey: POJJOFIAOXQXCM-AQXQMQBTSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Displacement of [3H]GX-545 from Nav1.7 VSD4 (unknown origin)
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 455.57, ALogP 5.23, HBA 3, HBD 1, PSA 66.84, QED 0.64
Compound (SMILES): COc1cc(C)c2cc(C(=O)NS(=O)(=O)c3cccc4ccc(C)nc34)oc2c1
InChIKey: TYZPXPROVSZCBE-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of his-tagged human recombinant KAT6A (194 to 810 residues) expressed in baculovirus-infected Sf9 insect cells using H4-derived peptide as substrate incubated for 40 mins in presence of AcCoA by TR-FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 410.45, ALogP 3.73, HBA 6, HBD 1, PSA 98.5, QED 0.55
Compound (SMILES): O=C(COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2cccc(O)c2)cc1)NC1CC1
InChIKey: BHOFUGAOODOWEN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of PTPN22 (unknown origin) using pNPP as substrate incubated for 60 mins by spectrophotometry
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 483.48, ALogP 4.27, HBA 6, HBD 4, PSA 129.23, QED 0.3
Compound (SMILES): CO[C@@H]1CCN(c2nccc(Nc3cc4n(C5CC6(C5)OCCO6)c(C)cn4n3)n2)C[C@@H]1F
InChIKey: KVJFMIYJTOPYST-DLBZAZTESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to EGFR L858R/T790M/C797S mutant (unknown origin) assessed as inhibition constant incubated for 30 mins in presence of ATP by Real-time fluorescence based analysis
Measurement: Ki = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 457.51, ALogP 2.62, HBA 10, HBD 1, PSA 90.97, QED 0.63
Compound (SMILES): Cc1nc2cnccc2c(=O)n1-c1ccc(Cl)c(NS(=O)(=O)c2ccccc2F)c1
InChIKey: VTJUAWGDHVDHEF-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK-Blue cells assessed as decrease in SEAP secretion incubated for 3 hrs followed by C12-iE-DAP stimulation for 20 hrs by spectrophotometry
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 444.88, ALogP 3.68, HBA 6, HBD 1, PSA 93.95, QED 0.52
Compound (SMILES): FC(F)(F)Oc1ccccc1-c1ccccc1NCCCn1ccnc1
InChIKey: HFODEGNQPATTIH-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin) using H-Gln-AMC as substrate incubated for 60 mins at pH 7.0 HEPES buffer by fluorescence-based assay method
Measurement: IC50 = 21820 nM (pChEMBL 4.659999847412109)
Descriptors: MW 361.37, ALogP 4.95, HBA 4, HBD 1, PSA 39.08, QED 0.61
Compound (SMILES): C[C@H](c1cccc2ccccc12)N(C)Cc1n[nH]c2cccc(O)c12
InChIKey: PDFRTTZGSMTZBQ-CQSZACIVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 papain-like protease (PLpro) (1564 to 1876 residues) extracted from Escherichia coli BL21 (DE3) cells using Dabcyl-KTSAVLQ/SGFRKME as substrate incubated for 60 mins by FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 331.42, ALogP 4.61, HBA 3, HBD 2, PSA 52.15, QED 0.57
Compound (SMILES): COc1cc2nccc(Nc3ccc(C4(C(=O)NO)CCOCC4)cc3)c2cn1
InChIKey: ZJJTZIGABCFFPJ-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ECD-His-tagged human recombinant ENPP1 using 2',3'-cGAMP as substrate preincubated with enzyme for 15 mins followed by substrate addition and incubated in R1 reaction buffer for 1 hr and treated in R2 reaction buffer for 1 hr measured at pH 7.5 by luminescence based analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 394.43, ALogP 2.94, HBA 7, HBD 3, PSA 105.6, QED 0.45
Compound (SMILES): Brc1ccccc1/C=N/Nc1ncnc2sc3c(c12)CCNC3
InChIKey: VUDDJUNWMQIFNM-QPSGOUHRSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant N-terminal his-6 tagged human CK2alpha extracted from Escherichia coli C41 (DE3) cells using H-RRRDDDSDDD-NH2 as substrate incubated for 10 mins in presence of ATP by radiometric kinase assay
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 388.29, ALogP 3.55, HBA 6, HBD 2, PSA 62.2, QED 0.53
Compound (SMILES): CN1CCN(c2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc6c(c5)CC[C@@H]6NC(=O)c5ccc(O)c(C=O)c5)c4n3)c2)CC1
InChIKey: YJKDLAZZWZDSMR-XIFFEERXSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Nano Luc-fused wild type AKT1 (unknown origin) expressed in HEK293 cells using luciferase substrate preincubated for 2 hrs followed by substrate added by NanoBRET Live cell target engagement assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 664.77, ALogP 5.42, HBA 10, HBD 3, PSA 142.5, QED 0.19
Compound (SMILES): Cc1nc(NC(=O)Nc2ccc(F)cc2)ccc1Oc1c[nH]c2ncc(Cl)cc12
InChIKey: GYVJJHMPTZMJSH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R (unknown origin)
Measurement: IC50 = 85.62 nM (pChEMBL 7.070000171661377)
Descriptors: MW 411.82, ALogP 5.5, HBA 4, HBD 3, PSA 91.93, QED 0.41
Compound (SMILES): C#CCNc1ccc(-c2cc(-c3ccc(OCCN4CCOCC4)cc3)nc(N)n2)cc1
InChIKey: NFOULVLFLSISCN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A assessed as fluorescence measured after 30 mins by Amplex Red reagent assay
Measurement: IC50 = 9940 nM (pChEMBL 5)
Descriptors: MW 429.52, ALogP 3.15, HBA 7, HBD 2, PSA 85.53, QED 0.53
Compound (SMILES): CCc1ccccc1-c1nc(NS(=O)(=O)c2cccc(N(CCCC(=O)O)C(C)C)n2)ccc1C(F)(F)F
InChIKey: ZIYASZCUZMNRMG-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of CFTR F508del mutant (unknown origin)
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 550.6, ALogP 5.61, HBA 6, HBD 2, PSA 112.49, QED 0.32
Compound (SMILES): O=C(NCCn1ncccc1=O)Nc1ccc(F)c(Cl)c1
InChIKey: QOJZSDIVHHPQPA-UHFFFAOYSA-N
Target: Glutaryl-CoA dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q92947
Assay: Binding affinity to recombinant wildtype human GCDH extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant by ITC analysis
Measurement: Kd = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 310.72, ALogP 1.86, HBA 4, HBD 2, PSA 76.02, QED 0.9
Compound (SMILES): COC(=O)c1cccc(-n2cc(Cn3cc(OC)c(-c4cc(Cl)ccc4-n4cc(Cl)nn4)cc3=O)nn2)c1
InChIKey: FLFXKSCSBBHITL-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 = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 552.38, ALogP 3.83, HBA 11, HBD 0, PSA 118.95, QED 0.28