lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CSc1nc(=O)c(S(=O)(=O)c2ccc3ccccc3c2)c[nH]1)Nc1ccc(C(F)(F)F)cc1
InChIKey: WROPRVLRIQAUBO-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at eYFP-tagged human CMKLR1b transfected in C9-stimulated HEK293 cells co-transfected with Galpha-delta6qi4myr assessed as inhibition of G protein activation mediated Ca2+ flux by measuring C9 EC50 at 30 uM by Fluo-2 AM based FlexstationIII analysis (Rvb = 0.8 nM)
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 519.53, ALogP 4.51, HBA 6, HBD 2, PSA 108.99, QED 0.29
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc4ncnn4c2/C=C/C(C)(C)O)CCC3)n1
InChIKey: BYCPDENNYMQIQG-VAWYXSNFSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbetaR1 (unknown origin) in presence of ATP
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 400.49, ALogP 3.69, HBA 7, HBD 1, PSA 81.13, QED 0.56
Compound (SMILES): C/C(=N\N=C1/CS(=O)(=O)N(C)c2ccccc21)c1ccc(Br)s1
InChIKey: IRFLRPPFSVLHFV-VZRGJMDUSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B measured after 25 mins by Amplex Red reagent based fluorescence analysis
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 412.33, ALogP 3.5, HBA 5, HBD 0, PSA 62.1, QED 0.56
Compound (SMILES): O=C(CSc1[nH]c2ccccc2c1SCC(=O)Nc1ccc(Cl)c(Cl)c1)NCc1cccc(Cl)c1
InChIKey: AWPXEWIIYWSZIL-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-Cov-2 RdRp expressed in HEK293T cells co-transfected with pCoV-Gluc and pCOVID-nsp12/7/8 incubated for 24 hrs by microplate luminometric analysis
Measurement: EC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 564.95, ALogP 7.27, HBA 4, HBD 3, PSA 73.99, QED 0.19
Compound (SMILES): O=C(N/N=C/c1cccc(F)c1O)c1ccc(CSc2cccc3cccnc23)cc1
InChIKey: YLNDRYAYRMGLOF-MZJWZYIUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 nsp13 by FRET assay
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 431.49, ALogP 5.14, HBA 5, HBD 2, PSA 74.58, QED 0.25
Compound (SMILES): CN(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc3nonc3nc2Nc2cccc(Cl)c2)c1O
InChIKey: UUYLLMGEGFPUQC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in human U87/CD4/CCR5 cells assessed as inhibition of LD78beta-induced intracellular calcium flux preincubated with compound for 1 mins and measured after 10 mins by FLIPR calcium-6 assay
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 496.34, ALogP 3.76, HBA 10, HBD 3, PSA 146.37, QED 0.34
Compound (SMILES): Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)c4ccc(COc5ccccc5Cl)o4)[C@H]3SC2)s1
InChIKey: VLNDJOCMVMIVQR-DYESRHJHSA-N
Target: Speckle-type POZ protein (SINGLE PROTEIN), Homo sapiens
UniProt: O43791
Assay: Inhibition of recombinant GST-tagged SPOP (unknown origin) extracted from Escherichia coli BL21-CodonPlus (DE3)-RIPL cells using FITC-LACDEVTSTTSSSTA as substrate by fluorescence polarization assay
Measurement: IC50 = 4510 nM (pChEMBL 5.349999904632568)
Descriptors: MW 579.08, ALogP 3.82, HBA 10, HBD 2, PSA 134.86, QED 0.28
Compound (SMILES): COc1cc2sc(C(=O)NCCCC(=O)O)c(F)c2cc1OC
InChIKey: HKKCUXAXDPEKBZ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING HAQ variant in human THP1-Blue ISG cells assessed as fold change in stimulation activity measured after 24 hrs incubation by QUANTI-Blue based microplate reader
Measurement: EC50 = 54600 nM (pChEMBL 4.260000228881836)
Descriptors: MW 341.36, ALogP 2.65, HBA 5, HBD 2, PSA 84.86, QED 0.76
Compound (SMILES): Cc1nc(OC(C)C)ccc1-c1nc(NC2CCN(S(C)(=O)=O)CC2)ncc1F
InChIKey: QESTZYDQWLHSDD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) pre-incubated for 10 mins followed by ATP/substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 423.51, ALogP 2.61, HBA 7, HBD 1, PSA 97.31, QED 0.76
Compound (SMILES): Cc1c(COc2ccc3cc(CNC(C)(C)C(=O)O)ccc3c2)cccc1-c1cccc(OCCCN2CCC(O)C2)c1
InChIKey: SYIYJXZTBLYFLU-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 1 hrs by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 582.74, ALogP 6.18, HBA 6, HBD 3, PSA 91.26, QED 0.16
Compound (SMILES): C[C@@H]1CN(c2ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)cc2)C[C@@H]1N(C)C
InChIKey: GWMJTAIWWMYQEH-BEFAXECRSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of N-terminal GST-fused human full length CHK1 (1 to 476 residues) expressed in baculovirus-infected Sf21 cells using STK1 S1 as substrate preincubated for 30 mins in presence of ATP followed by MgCl2 addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 388.48, ALogP 2.66, HBA 8, HBD 1, PSA 85.9, QED 0.72
Compound (SMILES): CC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(-c4c(O)cccc4Cl)cc3)CC2)nn1
InChIKey: IUXINLDHRIMQRT-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of full length human recombinant CK2alpha expressed in Sf21 cells using RRREDEESDDE peptide as substrate incubated for 40 mins
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 651.16, ALogP 5.48, HBA 8, HBD 3, PSA 133.21, QED 0.17
Compound (SMILES): COc1cc(Cl)cc(NC(=O)c2nc(-c3ccccc3)cs2)c1
InChIKey: DYNLUPLOIMIKGK-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate incubated under dark condition for 30 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 17.27 nM (pChEMBL 7.760000228881836)
Descriptors: MW 344.82, ALogP 4.72, HBA 4, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): C=CC(=O)Nc1cc(CN2CCOCC2)ccc1-c1cc(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c(C)c(N(CC)C2COC2)c1
InChIKey: VMTRHZTWJMFOMD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin) by HTRF assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 645.83, ALogP 4.49, HBA 8, HBD 3, PSA 116, QED 0.2
Compound (SMILES): CCc1c(N2CCN(C(=O)c3nccc4c(Br)c[nH]c34)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIKey: IAQNJCILUWSCLD-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal FLAG-tagged human full length WRN expressed in baculovirus-infected Sf9 cells assessed as inhibition of ATPase activity using M13ssDNA and ATP as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by ADP-Glo kinase assay based luminescence analysis
Measurement: IC50 = 568 nM (pChEMBL 6.25)
Descriptors: MW 789.01, ALogP 5.17, HBA 10, HBD 2, PSA 142.75, QED 0.23
Compound (SMILES): CCCNc1c/c(=N\c2ccc(F)c(Cl)c2)n(C)c(=O)n1C
InChIKey: IRBVJMHTWVNNME-XMHGGMMESA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based multifunctional ELISA reader
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 324.79, ALogP 2.57, HBA 5, HBD 1, PSA 51.32, QED 0.94
Compound (SMILES): CCOc1ccc(-c2cn(C)c3cc(NC(=O)c4ccc(C)c(Nc5cc(-c6cccnc6)ccn5)c4)ccc23)cn1
InChIKey: GUJIBCSSFIGJLW-UHFFFAOYSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to N-terminal poly his tagged recombinant human ROR1 (Met453 to Asn783 residues) extracted from Baculovirus infected in Insect cell immobilized in CM5 sensor chip assessed as dissociation constant measured up to 120 secs by surface plasmon resonance assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 554.65, ALogP 7.4, HBA 7, HBD 2, PSA 93.96, QED 0.2
Compound (SMILES): Cc1cc(Nc2nc(N(C)c3c(F)cc(S(C)(=O)=O)cc3F)nc(-c3cn4c(n3)COCC4)c2C2CC2)n[nH]1
InChIKey: WGZNKAITZTYSPZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Binding affinity to NanoLuc-fused PLK4 (unknown origin) transfected in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 556.6, ALogP 3.97, HBA 10, HBD 2, PSA 130.92, QED 0.35
Compound (SMILES): CN1CC2(CCN(c3nc(Nc4cn(C5CC5)cn4)cnc3C#N)C2)C1
InChIKey: JUQGODMUTCATNX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of N-terminal GST-fused human full length CHK1 (1 to 476 residues) expressed in baculovirus-infected Sf21 cells using STK1 S1 as substrate preincubated for 30 mins in presence of ATP followed by MgCl2 addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 350.43, ALogP 1.77, HBA 8, HBD 1, PSA 85.9, QED 0.9
Compound (SMILES): O=C(Nc1cccc(C(=O)N2CCOCC2)c1)Nc1cc(-c2ccc(F)c(F)c2)ccn1
InChIKey: UBGGKLRUWVXCLC-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of His-tagged full length human recombinant CDK9/cyclinT1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 438.43, ALogP 4.14, HBA 4, HBD 2, PSA 83.56, QED 0.64
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(c3ccc(-c4cc(-c5ccccc5O)nnc4N)cc3)CC2)C(C)(C)C)cc1
InChIKey: JJBQRWFCCHVDLC-LBSCOLLHSA-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 SMARCA2 (unknown origin) measured after 1 hr by HTRF assay
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 773.96, ALogP 5.93, HBA 10, HBD 5, PSA 183.66, QED 0.11
Compound (SMILES): COc1ccc(-c2cccnc2)cc1C(=O)N[C@H]1[C@@H](C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@H]2CC[C@@H]1C2=C(C)C
InChIKey: VXDYILFYQBCIAX-BBBCUWFFSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q6R6I7
Assay: Agonist activity at mouse RXFP1 stably expressed in HEK293 cells assessed as intracellular cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 567.58, ALogP 6.64, HBA 4, HBD 2, PSA 80.32, QED 0.26
Compound (SMILES): CC(C)Oc1cc(F)ccc1-c1ccnc(NC(=O)Nc2ccc(C(=O)N3CCC(F)(F)CC3)cc2)c1
InChIKey: KQEFYLYAQDZRQA-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of His-tagged full length human recombinant CDK9/cyclinT1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 512.53, ALogP 6.19, HBA 4, HBD 2, PSA 83.56, QED 0.41
Compound (SMILES): O=C(Nc1cccc(C(=O)N2CCOCC2)c1)Nc1cc(-c2ccc(F)cc2)ccn1
InChIKey: BMEQABLIUGKPOP-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of His-tagged full length human recombinant CDK9/cyclinT1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 420.44, ALogP 4, HBA 4, HBD 2, PSA 83.56, QED 0.67
Compound (SMILES): COc1ncc(-c2cc(OCCCCCCCCCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: OLKRXPSHNFCIHT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin) using PIP2 as substrate incubated for 1 hr under dark condition in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 912.03, ALogP 8.27, HBA 12, HBD 3, PSA 198.88, QED 0.04
Compound (SMILES): N[C@H](Cc1cc(F)c(F)cc1F)Cn1cc(CO)nn1
InChIKey: QZIHJEFUJITTSB-MRVPVSSYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of His6-tagged recombinant DPP4 (unknown origin) extracted from baculovirus infected high five cells using Ala-Pro-AMC as substrate
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 286.26, ALogP 0.76, HBA 5, HBD 2, PSA 76.96, QED 0.8
Compound (SMILES): CC(C)(C)c1ccc(N2C(=O)c3ccccc3C(C(=O)O)C2c2cc3cc(-c4ccc(C(=O)Nc5ccc(O)c(NS(C)(=O)=O)c5)cc4)ccc3s2)cc1Cl
InChIKey: NCQCRORQWTXEBU-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of cGAMP-induced STING HAQ mutant transfected in human THP1-Blue ISG cells preincubated with compound for 6 hrs followed by cGAMP addition and measured after 18 hrs by QUANTI-Blue based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 794.35, ALogP 9.42, HBA 7, HBD 4, PSA 153.11, QED 0.09
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c[nH]c(SCC(=O)Nc3ccccc3C(C)C)nc2=O)cc1Cl
InChIKey: CUJXIAIAFQHZTR-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at eYFP-tagged human CMKLR1b transfected in C9-stimulated HEK293 cells co-transfected with Galpha-delta6qi4myr assessed as inhibition of G protein activation mediated Ca2+ flux by measuring C9 EC50 at 30 uM by Fluo-2 AM based FlexstationIII analysis (Rvb = 0.8 nM)
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 492.02, ALogP 4.42, HBA 6, HBD 2, PSA 108.99, QED 0.37
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@@H](Cc3cccc(F)c3)C(=O)N[C@@H](CCn3nc[nH]c3=O)C(=O)COc3c(F)c(F)c(C(C)(C)O)c(F)c3F)cc12
InChIKey: MVPGULNWSQCKAW-VXKWHMMOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant human cathepsin L using Z-Leu-Arg-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 0.3311 nM (pChEMBL 9.479999542236328)
Descriptors: MW 744.67, ALogP 3.55, HBA 9, HBD 5, PSA 180.43, QED 0.08
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c[nH]c(SCCC(=O)Nc3ccc(C(F)(F)F)cc3)nc2=O)cc1Cl
InChIKey: DRVBTTFRXJINKZ-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at eYFP-tagged human CMKLR1b transfected in C9-stimulated HEK293 cells co-transfected with Galpha-delta6qi4myr assessed as inhibition of G protein activation mediated Ca2+ flux by measuring C9 EC50 at 30 uM by Fluo-2 AM based FlexstationIII analysis (Rvb = 0.8 nM)
Measurement: EC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 531.97, ALogP 4.7, HBA 6, HBD 2, PSA 108.99, QED 0.34
Compound (SMILES): O=[N+]([O-])c1cc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cs2)ccc1Cl
InChIKey: LCFVDZUNXUNVHL-UFWORHAWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha phosphorylation in human OVCAR-4 cells by ELISA
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 393.26, ALogP 5.47, HBA 6, HBD 1, PSA 80.42, QED 0.35
Compound (SMILES): CC1=CC(=O)N(Nc2ccc(C(F)(F)F)c(N3CCC3)n2)C1=O
InChIKey: ZARHCBHOVYXJRO-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of XPO1 in PMA/ionomycin-activated human Jurkat cells expressing IL-2 promoter reporter gene assessed as suppression of IL-2 transcriptional activity incubated for 6 hrs by Bright-Glo Luciferase assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 326.28, ALogP 1.95, HBA 5, HBD 1, PSA 65.54, QED 0.86
Compound (SMILES): C=CC(=O)Nc1cc(CN2CCN(C)CC2)ccc1-c1cc(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c(C)c(N(CC)C2CCOCC2)c1
InChIKey: QRPLCSCLMQIXLO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin) by HTRF assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 686.92, ALogP 5.19, HBA 8, HBD 3, PSA 110.01, QED 0.18
Compound (SMILES): CCOc1ccc(OC)cc1/C=C(C)/C=C/COc1cccc(C(CC(=O)O)C2CC2)c1
InChIKey: HVCAVKYPOIHMOS-VDCZPCNBSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in HEK293 cells assessed as intracellular cAMP level incubated for 30 mins by LANCE Ultra cAMP kit based multiplate reader analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.55, ALogP 6.1, HBA 4, HBD 1, PSA 64.99, QED 0.41
Compound (SMILES): O=C(c1ccc(/C=C/c2n[nH]c3ccc(-c4cccnc4)cc23)cc1)N1CCNCC1
InChIKey: DGABUHJHFMZLSC-WEVVVXLNSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of His-tagged human recombinant FLT3 catalytic domain (564 to 958 residues) expressed in insect cells using ATP as substrate incubated for 60 mins by LanthaScreen analysis
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 409.49, ALogP 3.84, HBA 4, HBD 2, PSA 73.91, QED 0.54
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2nc(-c3ccccc3)cs2)c1
InChIKey: KJCLFQVVBIJGGK-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate incubated under dark condition for 30 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 21.97 nM (pChEMBL 7.659999847412109)
Descriptors: MW 340.4, ALogP 4.08, HBA 5, HBD 1, PSA 60.45, QED 0.76
Compound (SMILES): CN(C)S(=O)(=O)N(C)CC1CCOC2(CCN(C(=O)C3(c4ccccc4)CCCC3)CC2)C1
InChIKey: ZDTYFROCJYWACF-UHFFFAOYSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of N-terminal 6-His/SUMO-tagged CHIKV 181/25 nsP2 extracted from Escherichia coli Rosetta 2 preincubated for 30 mins followed by ATP addition measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 477.67, ALogP 3.02, HBA 4, HBD 0, PSA 70.16, QED 0.63
Compound (SMILES): CCOC(=O)c1c(C2CN(c3cc(=O)n4ccccc4n3)C2)nc2ccccn12
InChIKey: ZCQKNIUIABFWAZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (449 to 770 residues) (unknown origin) extracted from Escherichia coli BL21 using 3H-cAMP as substrate incubated for 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 389.42, ALogP 2.12, HBA 8, HBD 0, PSA 81.21, QED 0.5
Compound (SMILES): C[C@@H]1O[C@H](CNC(=O)c2cccc(CN)c2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: FUYKIPIYQVGZKH-CWTILBNLSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Binding affinity to Pseudomonas aeruginosa PAO1 LecB expressed in Escherichia coli BL21 (DE3) incubated for 5 hrs by fluorescence polarization assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 310.35, ALogP -1.25, HBA 6, HBD 5, PSA 125.04, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c[nH]c(SCC(=O)Nc3ccc(C(F)(F)F)cc3)nc2=O)cc1
InChIKey: NDLKWAGMWYNXCH-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at eYFP-tagged human CMKLR1b transfected in C9-stimulated HEK293 cells co-transfected with Galpha-delta6qi4myr assessed as inhibition of G protein activation mediated Ca2+ flux by measuring C9 EC50 at 30 uM by Fluo-2 AM based FlexstationIII analysis (Rvb = 0.8 nM)
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 483.49, ALogP 3.66, HBA 6, HBD 2, PSA 108.99, QED 0.41
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)CCCC(=O)Nc2ccc(C[C@@H](NC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)cc2)[C@H](O)[C@H](C)O1
InChIKey: VODFSFIMWPCZAC-WRTNKERUSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human recombinant PSMA
Measurement: IC50 = 40.8 nM (pChEMBL 7.389999866485596)
Descriptors: MW 992.94, ALogP 0.58, HBA 17, HBD 12, PSA 391.28, QED 0.05
Compound (SMILES): O=C(NC1CC1)c1ccnc(C#Cc2ccc(Nc3ncc(-c4ccccn4)c(NC4CCCCC4)n3)cc2)c1
InChIKey: LSTWRMHHXYJVQW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 529.65, ALogP 5.71, HBA 7, HBD 3, PSA 104.72, QED 0.26
Compound (SMILES): CN(C)[C@H]1CCN(c2ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)cc2)C1
InChIKey: MSQDCBLMCCHPQS-SFHVURJKSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of N-terminal GST-fused human full length CHK1 (1 to 476 residues) expressed in baculovirus-infected Sf21 cells using STK1 S1 as substrate preincubated for 30 mins in presence of ATP followed by MgCl2 addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 374.45, ALogP 2.42, HBA 8, HBD 1, PSA 85.9, QED 0.73
Compound (SMILES): Cc1cc(Nc2nc(N(C)c3c(F)cc(S(C)(=O)=O)cc3F)nc(-c3ccnnc3)c2C2CC2)n[nH]1
InChIKey: PEZMXEJSKHGVDE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Binding affinity to NanoLuc-fused PLK4 (unknown origin) transfected in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 512.55, ALogP 4.04, HBA 9, HBD 2, PSA 129.65, QED 0.38
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@@H](Cc3cccc(F)c3)C(=O)N[C@@H](C[C@@H]3CC(=O)NC3=O)C(=O)COc3c(F)c(F)c(C(C)O)c(F)c3F)cc12
InChIKey: AOUOZJQXYIMYTR-IBLMPBIGSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant human cathepsin L using Z-Leu-Arg-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 730.64, ALogP 3.45, HBA 8, HBD 5, PSA 175.92, QED 0.07
Compound (SMILES): N#Cc1cccc(-c2nc(C(F)F)c(C(=O)O)n2OCc2csc(N)n2)c1
InChIKey: MXPSOPHIGNUVCS-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49651
Assay: Antagonist activity at P2Y1 receptor in platelet-rich plasma of rat assessed as inhibition of ADP-induced cytosolic Ca2+ level pretreated for 5 mins followed by ADP addition by FLUO-4 AM dye based analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 391.36, ALogP 2.73, HBA 8, HBD 2, PSA 127.05, QED 0.66
Compound (SMILES): CN(C)S(=O)(=O)NCC1CCOC2(CCN(C(=O)C3(c4ccccc4)CCCC3)CC2)C1
InChIKey: WHLSRSDPIBWLLG-UHFFFAOYSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of N-terminal 6-His/SUMO-tagged CHIKV 181/25 nsP2 extracted from Escherichia coli Rosetta 2 preincubated for 30 mins followed by ATP addition measured after 1 hr by ADP-Glo assay
Measurement: IC50 > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 463.64, ALogP 2.68, HBA 4, HBD 1, PSA 78.95, QED 0.7
Compound (SMILES): COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(C)(=O)=O)cc2F)nc1-c1cnn(C)c1
InChIKey: FJLZJNQOPTWLOT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Binding affinity to NanoLuc-fused PLK4 (unknown origin) transfected in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 489.56, ALogP 3.35, HBA 10, HBD 2, PSA 127.68, QED 0.38
Compound (SMILES): CC1=CC(=O)N(Nc2ccc(C(F)(F)F)c(N(C)C)n2)C1=O
InChIKey: GLQHXHYWQKYCJU-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of XPO1 in PMA/ionomycin-activated human Jurkat cells expressing IL-2 promoter reporter gene assessed as suppression of IL-2 transcriptional activity incubated for 6 hrs by Bright-Glo Luciferase assay
Measurement: EC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 314.27, ALogP 1.81, HBA 5, HBD 1, PSA 65.54, QED 0.86
Compound (SMILES): CCOC(=O)c1sc(NNC(=O)c2ccc([N+](=O)[O-])cc2)nc1C
InChIKey: AULRRHDRGKOCDY-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 PLpro using TLKGGI-AMC as substrate assessed as assessed as inhibition constant ny measuring fluorescence signal measured after 15 mins
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 350.36, ALogP 2.29, HBA 8, HBD 2, PSA 123.46, QED 0.47
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OCc3cn(CCCCC(=O)NCc4ccc(-c5ccccc5)cc4)nn3)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: DLAHSWRMJHULCS-WFCSWSGSSA-N
Target: 4-galactosyl-N-acetylglucosaminide 3-alpha-L-fucosyltransferase FUT6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51993
Assay: Inhibition of human FUT6
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 789.64, ALogP 1.52, HBA 17, HBD 7, PSA 301.38, QED 0.05
Compound (SMILES): O=C(c1ccccc1)N1OCC[C@H]1c1ccccc1
InChIKey: DZODJTBNSHINSO-HNNXBMFYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) using MBP as substrate preincubated for 15 mins followed by substrate/ATP addition measured after 2 hrs by ADP-Glo kinase assay
Measurement: IC50 = 37.3 nM (pChEMBL 7.429999828338623)
Descriptors: MW 253.3, ALogP 3.21, HBA 2, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): O=C(CSc1nc(=O)c(S(=O)(=O)c2ccc(-c3ccccc3)cc2)c[nH]1)Nc1ccc(C(F)(F)F)cc1
InChIKey: WTVJYXZPVCEVIT-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at eYFP-tagged human CMKLR1b transfected in C9-stimulated HEK293 cells co-transfected with Galpha-delta6qi4myr assessed as inhibition of G protein activation mediated Ca2+ flux by measuring C9 EC50 at 30 uM by Fluo-2 AM based FlexstationIII analysis (Rvb = 0.8 nM)
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 545.56, ALogP 5.02, HBA 6, HBD 2, PSA 108.99, QED 0.25
Compound (SMILES): OCCc1ccc(N=C=S)cc1
InChIKey: AEALBEZJYDCIQP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human recombinant COX-1 using arachidonic acid as substrate at 10 uM preincubated for 10 mins followed by substrate addition and measured after 30 secs
Measurement: IC50 = 52230 nM (pChEMBL 4.28000020980835)
Descriptors: MW 179.24, ALogP 1.96, HBA 3, HBD 1, PSA 32.59, QED 0.57
Compound (SMILES): CNC(=O)[C@@H](CC1CCCCC1)NC(=O)[C@@H]1CN(C(=O)CC2CCC(C(F)(F)F)CC2)CC[C@@H]1NC(=O)CCn1c(=O)[nH]c2ccccc21
InChIKey: CKRSLWRLXUDJEC-INTQUEEQSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of full-length human WRN extracted from baculovirus infected Sf9 cells using TTTTTTTTTTTTTTTTTTTTTTCCAAGTAAAACGACGGCCAGTGC(BHQ) and (Cyanine5)GCACTGGCCGTCGTTTTACGGTCGTGACT as dsDNA substrate assessed as reduction in unwinding activity preincubated for 40 mins followed by substrate addition measured after 5 mins in presence of ATP by FRET assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 690.81, ALogP 4.01, HBA 6, HBD 4, PSA 145.4, QED 0.28
Compound (SMILES): COc1cc2sc(C(=O)NCCC(=O)NS(C)(=O)=O)c(F)c2cc1OC
InChIKey: MMDWPIMQUNSEPU-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING HAQ variant in human THP1-Blue ISG cells assessed as fold change in stimulation activity measured after 24 hrs incubation by QUANTI-Blue based microplate reader
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.44, ALogP 1.25, HBA 7, HBD 2, PSA 110.8, QED 0.72
Compound (SMILES): O=S(=O)(/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)c1ccccc1
InChIKey: XQRTVPNJBHFDFY-FYWRMAATSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha (unknown origin) assessed as dissociation constant by ITC analysis
Measurement: Kd = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 387.46, ALogP 4.38, HBA 5, HBD 0, PSA 64.85, QED 0.51
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@H](Cc3cccc(F)c3)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)COc3c(F)c(F)c(CO)c(F)c3F)cc12
InChIKey: USZSPNRJPLHYAU-PDIWNELESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant human cathepsin L using Z-Leu-Arg-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 21379.62 nM (pChEMBL 4.670000076293945)
Descriptors: MW 702.63, ALogP 3.36, HBA 7, HBD 5, PSA 158.85, QED 0.1
Compound (SMILES): C[C@H]1CCCN(Cc2cc3c(C4CC4)cn(-c4cccc([C@@H](c5nncn5C)C5CCC5)c4)c(=O)c3[nH]2)C1
InChIKey: KHJCGZMFMDRKTO-MMTVBGGISA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity to Cbl-b (unknown origin) assessed as inhibition constant incubated for 60 mins by TR-FRET assay
Measurement: Ki = 38.24 nM (pChEMBL 7.420000076293945)
Descriptors: MW 510.69, ALogP 5.49, HBA 6, HBD 1, PSA 71.74, QED 0.36
Compound (SMILES): COc1cccc(OC)c1-c1ccc(S(=O)(=O)NCCN2CCC(Cn3cc(-c4c(C(C)=O)[nH]c5ccc(F)cc45)nn3)CC2)cc1C
InChIKey: LWXQLXNECUBYKJ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of full length human recombinant CK2alpha expressed in Sf21 cells using RRREDEESDDE peptide as substrate incubated for 40 mins
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 674.8, ALogP 5.45, HBA 9, HBD 2, PSA 131.44, QED 0.17
Compound (SMILES): CC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(-c4c(O)cccc4F)c(C(F)(F)F)c3)CC2)nn1
InChIKey: KJVKLFCFZIKDBE-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of full length human recombinant CK2alpha expressed in Sf21 cells using RRREDEESDDE peptide as substrate incubated for 40 mins
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 702.71, ALogP 5.99, HBA 8, HBD 3, PSA 133.21, QED 0.12
Compound (SMILES): CCc1sc(C(=O)Nc2cc(Cl)cc(Cl)c2)nc1-c1ccc(F)cc1
InChIKey: PUGMOMUTWRLLRT-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate incubated under dark condition for 30 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 395.29, ALogP 6.07, HBA 3, HBD 1, PSA 41.99, QED 0.58
Compound (SMILES): Cc1cn(-c2cccc(C3(Cc4nncn4C)COC3)c2)c(=O)c2[nH]c(CN3CCC[C@H](C)C3)cc12
InChIKey: AZCKXVZRERCKMU-IBGZPJMESA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity to Cbl-b (unknown origin) assessed as inhibition constant incubated for 60 mins by TR-FRET assay
Measurement: Ki = 2.36 nM (pChEMBL 8.630000114440918)
Descriptors: MW 486.62, ALogP 3.5, HBA 7, HBD 1, PSA 80.97, QED 0.45
Compound (SMILES): Cc1nc(-c2cc(F)c(O)c(F)c2)sc1C(=O)N1C[C@@H](C)O[C@@H](C)C1
InChIKey: RHZKNJKBTBKHFT-DTORHVGOSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of human HSD17B13 using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based assay
Measurement: IC50 > 450 nM (pChEMBL 6.3470001220703125)
Descriptors: MW 368.4, ALogP 3.35, HBA 5, HBD 1, PSA 62.66, QED 0.88
Compound (SMILES): Cc1nc(-c2cc(F)c(F)c(O)c2F)sc1C(=O)N1CCc2ccccc2C1
InChIKey: MQIXIDLASXJWFH-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of human HSD17B13 using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based assay
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 404.41, ALogP 4.44, HBA 4, HBD 1, PSA 53.43, QED 0.64
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN(C)CCO)cc2Cl)cccc1-c1cccc(OCCOCCN2CCC(O)C2)c1
InChIKey: ADPCWXSVQGOVAV-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 1 hrs by HTRF assay
Measurement: IC50 = 55.9 nM (pChEMBL 7.25)
Descriptors: MW 700.28, ALogP 6.23, HBA 9, HBD 2, PSA 107.65, QED 0.12
Compound (SMILES): COC(=O)CS(=O)(=O)N1OCC[C@H]1c1ccccc1
InChIKey: WBXZHDDQOIKYDB-NSHDSACASA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) using MBP as substrate preincubated for 15 mins followed by substrate/ATP addition measured after 2 hrs by ADP-Glo kinase assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 285.32, ALogP 0.87, HBA 5, HBD 0, PSA 72.91, QED 0.77
Compound (SMILES): CCn1c2c(c(=O)[nH]c1=O)C1C(=C(C)N2)C(=O)OCc2ccccc2OCCCCOc2ccccc21
InChIKey: NLODGOXWKXNADX-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Binding affinity to N-terminal hexa histidine-tagged human BRDT BD1 extracted from Escherichia coli BL21 (DE3) cells assessed as inhibition constant incubated for 1 hrs by fluorescence polarization assay
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 503.56, ALogP 3.68, HBA 8, HBD 2, PSA 111.65, QED 0.49
Compound (SMILES): CCn1c2c(c(=O)[nH]c1=O)C1C(=C(C)N2)C(=O)OCCCCOc2ccccc21
InChIKey: MVAWNCACPLQVSE-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Binding affinity to N-terminal hexa histidine-tagged human BRDT BD1 extracted from Escherichia coli BL21 (DE3) cells assessed as inhibition constant incubated for 1 hrs by fluorescence polarization assay
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 397.43, ALogP 2.1, HBA 7, HBD 2, PSA 102.42, QED 0.71
Compound (SMILES): Cc1c(N2CC[C@H](O)C2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCc1nccn1C.Cl
InChIKey: PUOYACJLSVTFPZ-AKXYIILFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor IIa in Tris buffer using Boc-Asp(OBzl)-Pro-Arg-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 610.11, ALogP 1.4, HBA 10, HBD 3, PSA 159.93, QED 0.28
Compound (SMILES): CCS(=O)(=O)NCC1CCOC2(CCN(C(=O)C3(c4ccccc4)CCCC3)CC2)C1
InChIKey: KMOUMLTYTWLLRW-UHFFFAOYSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of N-terminal 6-His/SUMO-tagged CHIKV 181/25 nsP2 extracted from Escherichia coli Rosetta 2 preincubated for 30 mins followed by ATP addition measured after 1 hr by ADP-Glo assay
Measurement: IC50 > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 448.63, ALogP 3.23, HBA 4, HBD 1, PSA 75.71, QED 0.73
Compound (SMILES): C=CC(=O)Nc1cc(CN2CCOCC2)ccc1-c1cc(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c(C)c(N(CC)C2CCN(CC(F)(F)F)CC2)c1
InChIKey: PESNQHLPQPYRNJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin) by HTRF assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 754.92, ALogP 6.12, HBA 8, HBD 3, PSA 110.01, QED 0.14
Compound (SMILES): O=C(c1cccc(F)c1)N1CCC(c2cc(-c3ccnc4[nH]ccc34)[nH]n2)CC1
InChIKey: WPELNYSUQDMIHU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) incubated for 40 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 842 nM (pChEMBL 6.079999923706055)
Descriptors: MW 389.43, ALogP 4.11, HBA 3, HBD 2, PSA 77.67, QED 0.55
Compound (SMILES): CCc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCn1ccnc1
InChIKey: WJZMWONIKBYRQI-SFHVURJKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor IIa in Tris buffer using Boc-Asp(OBzl)-Pro-Arg-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 594.12, ALogP 2.61, HBA 9, HBD 2, PSA 139.7, QED 0.31
Compound (SMILES): CC(C)Cn1cc(-c2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2F)cc(F)c1=O
InChIKey: OGOUIUSNGDLTHM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) pre-incubated for 10 mins followed by ATP/substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 441.5, ALogP 2.08, HBA 7, HBD 1, PSA 97.19, QED 0.74
Compound (SMILES): CCOc1ccccc1NC(=O)CSc1c(SCC(=O)NCc2ccccc2C)[nH]c2ccccc12
InChIKey: UBVWEFWKHDMLMY-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-Cov-2 RdRp expressed in HEK293T cells co-transfected with pCoV-Gluc and pCOVID-nsp12/7/8 incubated for 24 hrs by microplate luminometric analysis
Measurement: EC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 519.69, ALogP 6.01, HBA 5, HBD 3, PSA 83.22, QED 0.21
Compound (SMILES): O=C(NC1CC1)c1ccnc(C#Cc2ccc(Nc3ncc(-c4ccc(S(=O)(=O)N5CCOCC5)cn4)c(N[C@H]4CC[C@H](O)CC4)n3)cc2)c1
InChIKey: BDIWSAYZRMOONV-RBVBKHBDSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 694.82, ALogP 3.71, HBA 11, HBD 4, PSA 171.56, QED 0.19
Compound (SMILES): O=S(=O)(Nc1ccc(F)cc1F)c1c[nH]c2ncccc12
InChIKey: VBIVOZFRTRAGSY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) preincubated with compound for 30 mins followed by substrate and ATP addition and measured after 120 mins by ADP-Glo kinase assay
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 309.3, ALogP 2.64, HBA 3, HBD 2, PSA 74.85, QED 0.78
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCNC(=O)COCC(=O)NCCCC[C@@H]2NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC2=O)NC(=O)CNC1=O
InChIKey: JQWABRLEDPCELJ-ZNHLNWDGSA-N
Target: Tumor necrosis factor receptor superfamily member 10B (SINGLE PROTEIN), Homo sapiens
UniProt: O14763
Assay: Binding affinity to human recombinant DR5 assessed as dissociation constant by SPR analysis
Measurement: Kd = 0.114 nM (pChEMBL 9.9399995803833)
Descriptors: MW 4070.78
Compound (SMILES): O=C1c2cc(Cc3ccccc3)nn2CCCN1Cc1ccc(Cl)cc1
InChIKey: YLDOUHHCHZVTOO-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human ClpP expressed in Escherichia coli BL21(DE3) using FITC-casein substrate assessed as fluorescence of FITC
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 365.86, ALogP 4.17, HBA 3, HBD 0, PSA 38.13, QED 0.7
Compound (SMILES): CC(C)NC(=O)c1ccc(/C=N/NC(=O)c2ccc(CSc3cccc4cccnc34)cc2)cc1
InChIKey: BPBNHDKETPJKRT-OCSSWDANSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 nsp13 by FRET assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 482.61, ALogP 5.43, HBA 5, HBD 2, PSA 83.45, QED 0.2
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c[nH]c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)nc2=O)cc1Cl
InChIKey: OYQVMYHRYVOKMX-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at eYFP-tagged human CMKLR1b transfected in C9-stimulated HEK293 cells co-transfected with Galpha-delta6qi4myr assessed as inhibition of G protein activation mediated Ca2+ flux by measuring C9 EC50 at 30 uM by Fluo-2 AM based FlexstationIII analysis (Rvb = 0.8 nM)
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 494.94, ALogP 3.2, HBA 8, HBD 2, PSA 152.13, QED 0.22
Compound (SMILES): COc1cc2nc(C)nc(NNC(=O)c3cc(OC)c(OC)c(OC)c3)c2cc1OC
InChIKey: RWQKSUOPEQLGEH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR (668 to 1210) extracted form Sf9 insect cells
Measurement: IC50 = 0.946 nM (pChEMBL 9.020000457763672)
Descriptors: MW 428.45, ALogP 2.74, HBA 9, HBD 2, PSA 113.06, QED 0.52
Compound (SMILES): CC(C)(O)c1cc(-c2cnn(C3CCOCC3)c2)cc2cnc(Nc3ccc4c(c3)C(C)(C)OC4=O)nc12
InChIKey: GPRKGSFLIDLQFQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 using MiBP as substrate incubated for 40 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 513.6, ALogP 5.22, HBA 9, HBD 2, PSA 111.39, QED 0.35
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc(Nc4ccc(C#Cc5cccc(C(=O)NC6CC6)n5)cc4)nc3N[C@H]3CC[C@H](O)CC3)cc2)CC1
InChIKey: LTJKOKCSNVYCDA-GGEMBVPQSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 656.84, ALogP 5.04, HBA 9, HBD 4, PSA 118.54, QED 0.18
Compound (SMILES): CC(=O)Nc1ccc(Nc2nc(Nc3cnn(CCF)c3)ncc2Br)c(NC(C)=O)c1
InChIKey: OYYODFNLGSWNCY-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) by HTRF assay
Measurement: IC50 = 55.8 nM (pChEMBL 7.25)
Descriptors: MW 491.33, ALogP 3.81, HBA 8, HBD 4, PSA 125.86, QED 0.38
Compound (SMILES): O=S(=O)(/C=C/c1ccccc1)N1OCC[C@H]1c1ccccc1
InChIKey: ZTLXODIJZSRHTI-VSOYFRJCSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) using MBP as substrate preincubated for 15 mins followed by substrate/ATP addition measured after 2 hrs by ADP-Glo kinase assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 315.39, ALogP 3.37, HBA 3, HBD 0, PSA 46.61, QED 0.87
Compound (SMILES): O=C(NCc1ccc(NC(=O)c2cc(F)ccc2N2CCCC2)cc1Br)OCc1ccccc1
InChIKey: YXDNGNIHMPLGKD-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of N-terminal His-tagged human recombinant NAMPT expressed in Escherichia coli BL 21 (DE3) using NAM and PRPP as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 526.41, ALogP 5.87, HBA 4, HBD 2, PSA 70.67, QED 0.4
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1cc(-c2ccc(Cl)cc2)n(Cc2ccccn2)n1
InChIKey: ABKIZWXUSKDVBF-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT-1 overexpressed in HEK293 cells assessed as reduction in 14C-uric acid uptake pretreated for 15 mins followed by 14C-uric acid addition measured after 10 mins by a liquid scintillation counter analysis
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 432.87, ALogP 4.6, HBA 5, HBD 2, PSA 97.11, QED 0.46
Compound (SMILES): CC(C)(O)c1cc(Cl)cc2cnc(Nc3ccc4c(c3)C(C)(C)OC4=O)nc12
InChIKey: LKFWACLZPRPOFT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 using MiBP as substrate incubated for 40 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 397.86, ALogP 4.66, HBA 6, HBD 2, PSA 84.34, QED 0.63
Compound (SMILES): Cc1ccccc1C#Cc1ccc(O)c(C(=O)O)c1
InChIKey: DCCMVJIVFJSBGC-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: Agonist activity at human Gal4-HNFalpha-LBD expressed in HEK293T cells transfected with pFR-Luc/pRLSV40 assessed as relative luminescence measured after 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 252.27, ALogP 2.8, HBA 2, HBD 2, PSA 57.53, QED 0.77
Compound (SMILES): O=C(NCC1CCOC2(CCN(C(=O)C3(c4ccccc4)CCCC3)CC2)C1)c1ccccc1
InChIKey: JZZDVIAWAYJVHK-UHFFFAOYSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of N-terminal 6-His/SUMO-tagged CHIKV 181/25 nsP2 extracted from Escherichia coli Rosetta 2 preincubated for 30 mins followed by ATP addition measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 460.62, ALogP 4.72, HBA 3, HBD 1, PSA 58.64, QED 0.7
Compound (SMILES): O=C(Nc1ccc(OC(F)F)cc1)c1nc(-c2ccc(F)cc2)cs1
InChIKey: PVARDOIWAKMCKN-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate incubated under dark condition for 30 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 364.35, ALogP 4.8, HBA 4, HBD 1, PSA 51.22, QED 0.71
Compound (SMILES): O=C(Cn1nncc1CO/N=C(/Cc1ccc(O)cc1)C(=O)O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: DWXVOQWTOWXPCZ-MHAPCUCXSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Binding affinity to human DAO assessed as inhibition constant
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 481.47, ALogP 1, HBA 9, HBD 4, PSA 176.23, QED 0.22
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)c1nc(-c2ccccc2)cs1
InChIKey: MEKYNRMFRCRPNI-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate incubated under dark condition for 30 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 7.45 nM (pChEMBL 8.130000114440918)
Descriptors: MW 364.35, ALogP 4.96, HBA 4, HBD 1, PSA 51.22, QED 0.71