lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Cc1ccc(S(=O)(=O)NCCN2CCC(Cn3cc(-c4c(C(=O)C(C)C)[nH]c5ccc(F)cc45)nn3)CC2)cc1
InChIKey: VFEIUXMCWZINTI-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 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 608.78, ALogP 5.29, HBA 7, HBD 2, PSA 112.98, QED 0.21
Compound (SMILES): CN1CCN(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)CC1
InChIKey: AEWKNFMBPUZSDS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B incubated for 15 mins by fluorometric assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 390.47, ALogP 0.46, HBA 7, HBD 2, PSA 107.53, QED 0.74
Compound (SMILES): CCOc1cc(Cl)c(C(=O)NC(=O)Nc2nc3c(s2)C[Si](c2ccccc2)(c2c(OC)cccc2OC)CC3)cc1-n1cccn1
InChIKey: VWWJHPPUKDYZON-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q80Z39
Assay: Agonist activity at rat GPR109A transfected in T-REX-CHO cells by cAMP assay
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 674.26
Compound (SMILES): CCN(CC)Cc1cc2c(C(F)(F)F)cn(-c3cccc([C@]4(c5nncn5C)C[C@@H](C)C4)c3)c(=O)c2[nH]1
InChIKey: IYEABJVJLVFMHO-SWGYMIDASA-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 = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 512.58, ALogP 5.02, HBA 6, HBD 1, PSA 71.74, QED 0.38
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1nc(-c2ccccc2)cs1
InChIKey: FDBUCPPDHBLSOB-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 = 3.36 nM (pChEMBL 8.470000267028809)
Descriptors: MW 349.24, ALogP 5.37, HBA 3, HBD 1, PSA 41.99, QED 0.69
Compound (SMILES): CCN(Cc1cc2c(C(F)(F)F)cn(-c3cccc([C@]4(c5nncn5C)C[C@@H](OC)C4)c3)c(=O)c2[nH]1)CC(C)C
InChIKey: PEOAWZGKOQJRDS-HLTNAHAZSA-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 = 3.88 nM (pChEMBL 8.40999984741211)
Descriptors: MW 556.63, ALogP 5.04, HBA 7, HBD 1, PSA 80.97, QED 0.31
Compound (SMILES): O=S(=O)(Nc1ccccc1Cl)c1c[nH]c2ncccc12
InChIKey: ZRFJHLXYBNRJLE-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 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 307.76, ALogP 3.02, HBA 3, HBD 2, PSA 74.85, QED 0.78
Compound (SMILES): CC(C)n1ncc(Nc2nc(N[C@H]3CCc4ccccc43)c3cc[nH]c3n2)n1
InChIKey: NANCGPLTXHUQIW-INIZCTEOSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant wild type GST-LRRK2 (unknown origin) purified from baculovirus infected Sf9 cells assessed as autophosphorylation using RLGAWRFYTLRRARQGNTKQ peptide substrate incubated for 30 mins by liquid scintillation count analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 374.45, ALogP 3.97, HBA 7, HBD 3, PSA 96.34, QED 0.49
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1)c1cc(N2CCC[C@@H]2c2cc(F)ccc2F)c[nH]c1=O
InChIKey: FHFGOYONWATMRH-RUZDIDTESA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 1 hr in presence of ATP by ELISA method
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 494.54, ALogP 4.08, HBA 5, HBD 2, PSA 77.67, QED 0.54
Compound (SMILES): CNC(=O)[C@@H](CC1CCCCC1)NC(=O)[C@@H]1CN(C(=O)Cc2ccc(C)cc2F)CC[C@@H]1NC(=O)CCn1c(=O)[nH]c2cc(C)ccc21
InChIKey: BKGYJGUZIMZKAJ-JNQIMCCTSA-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 662.81, ALogP 3.25, HBA 6, HBD 4, PSA 145.4, QED 0.25
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c[nH]c(SCC(=O)Nc3cccc(C(C)C)c3)nc2=O)cc1Cl
InChIKey: MQVZPTYOKKPCHF-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 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 492.02, ALogP 4.42, HBA 6, HBD 2, PSA 108.99, QED 0.37
Compound (SMILES): Cn1cc(Nc2nc(N[C@H]3CCc4ccccc43)c3nc[nH]c3n2)cn1
InChIKey: DGGAGRWDIYBJFZ-AWEZNQCLSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant wild type GST-LRRK2 (unknown origin) purified from baculovirus infected Sf9 cells assessed as autophosphorylation using RLGAWRFYTLRRARQGNTKQ peptide substrate incubated for 30 mins by liquid scintillation count analysis
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 346.4, ALogP 2.93, HBA 7, HBD 3, PSA 96.34, QED 0.53
Compound (SMILES): COc1ccc(OC)c(C(C#N)N2CCN(CC(=O)Nc3c4c(nc5ccccc35)CCC4)CC2)c1
InChIKey: UALQQMFMQBTRKS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate measured for 30 mins by Ellman's method
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 485.59, ALogP 3.56, HBA 7, HBD 1, PSA 90.72, QED 0.55
Compound (SMILES): CC(C)n1cc(Nc2nc(N[C@H]3CCc4ccccc43)c3nc[nH]c3n2)cn1
InChIKey: PIIUVTPDDAHWSB-INIZCTEOSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant wild type GST-LRRK2 (unknown origin) purified from baculovirus infected Sf9 cells assessed as autophosphorylation using RLGAWRFYTLRRARQGNTKQ peptide substrate incubated for 30 mins by liquid scintillation count analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 374.45, ALogP 3.97, HBA 7, HBD 3, PSA 96.34, QED 0.49
Compound (SMILES): CC(C)(O)c1c(F)c(F)c(OCC(=O)[C@H](C[C@@H]2CCNC2=O)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C3(C)C)c(F)c1F
InChIKey: LSYJJXBYWUMAPI-NSGPFYEISA-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 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 738.7, ALogP 3.01, HBA 7, HBD 4, PSA 154.14, QED 0.2
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4ccccc4OC)cc3F)c2cc1OC
InChIKey: YKIGTROWEMZOLE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal GST-tagged wild-type human c-MET (956 to 1390 residues) extracted from baculovirus infected Sf21 cells using 5-FAM-KKKKEEIYFFF-CONH2 as substrate preincubated for 30 mins followed by ATP addition measured after 60 mins by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 448.45, ALogP 5.44, HBA 6, HBD 1, PSA 78.91, QED 0.41
Compound (SMILES): C[C@H]1CCCN(Cc2cc3c(C4CC4)cn(-c4cccc(C5(Cc6nncn6C)CC(F)(F)C5)c4)c(=O)c3[nH]2)C1
InChIKey: PJRMVHVBGGUHHZ-FQEVSTJZSA-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 = 1.68 nM (pChEMBL 8.779999732971191)
Descriptors: MW 546.67, ALogP 5.47, HBA 6, HBD 1, PSA 71.74, QED 0.33
Compound (SMILES): CCc1c(N2CCN(C(=O)c3nccc4cc[nH]c34)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIKey: QETBGSFGFIEBFV-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 710.12, ALogP 4.41, HBA 10, HBD 2, PSA 142.75, QED 0.25
Compound (SMILES): COc1ccc(CC(=O)N2CCC(c3cc(-c4ccnc5[nH]ccc45)[nH]n3)CC2)cc1
InChIKey: XURPNFIAJBXZLE-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 = 813 nM (pChEMBL 6.090000152587891)
Descriptors: MW 415.5, ALogP 3.91, HBA 4, HBD 2, PSA 86.9, QED 0.52
Compound (SMILES): O=C(N1CCC2(CC1)CC(CNS(=O)(=O)C1CC1)CCO2)C1(c2ccccc2)CCCC1
InChIKey: RHTRRUHNBQBHAB-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 460.64, ALogP 3.37, HBA 4, HBD 1, PSA 75.71, QED 0.71
Compound (SMILES): CCOc1ccc(-c2cn(C)c3cc(NC(=O)c4ccc(C)c(Nc5nccc(-c6ccc(C(F)(F)F)cc6)n5)c4)ccc23)cn1
InChIKey: ZNBSCJLQYCCVED-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 622.65, ALogP 8.42, HBA 7, HBD 2, PSA 93.96, QED 0.18
Compound (SMILES): CC1=CC(=O)N(Nc2ccc(C(F)(F)F)c(N3CC4CC4C3)n2)C1=O
InChIKey: BMTTWDMHJFNMQM-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 = 1 nM (pChEMBL 9)
Descriptors: MW 352.32, ALogP 2.2, HBA 5, HBD 1, PSA 65.54, QED 0.85
Compound (SMILES): CC(CCCO)Nc1nc(Nc2ccc(C#Cc3cc(C(=O)NC4CC4)ccn3)cc2)ncc1-c1ccccn1
InChIKey: WCUQFZNPDVLZLN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 533.64, ALogP 4.54, HBA 8, HBD 4, PSA 124.95, QED 0.22
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1nc(-c2cccc(F)c2)cs1
InChIKey: GXKGFFCAZOEICG-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 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 366.34, ALogP 5.22, HBA 3, HBD 1, PSA 41.99, QED 0.65
Compound (SMILES): O=C(Nc1cccc(C(=O)N2CCOCC2)c1)Nc1cc(-c2cc(F)cc(F)c2)ccn1
InChIKey: LMVRZQOUYJNABP-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): CNC(=O)c1cc(N2CC(c3nc4ccccn4c3C(=O)OCC(F)F)C2)nc2ccccc12
InChIKey: URYYYHMFHJPWSP-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 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 465.46, ALogP 3.27, HBA 7, HBD 1, PSA 88.83, QED 0.44
Compound (SMILES): CCOc1ccccc1NC(=O)CSc1c(SCC(=O)NCc2ccc(C)cc2)[nH]c2ccccc12
InChIKey: OLHDADPPZSTQGN-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 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 519.69, ALogP 6.01, HBA 5, HBD 3, PSA 83.22, QED 0.21
Compound (SMILES): Cc1nc(-c2cc(F)c(F)c(O)c2F)sc1C(=O)NCc1ccccc1
InChIKey: HBAXUHFTKLHJNB-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 = 213.4 nM (pChEMBL 6.670000076293945)
Descriptors: MW 378.38, ALogP 4.17, HBA 4, HBD 2, PSA 62.22, QED 0.67
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(CC(C)C)cc3)CC2)nn1
InChIKey: DJGOYYMSEJBRLB-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 610.76, ALogP 4.63, HBA 8, HBD 2, PSA 122.21, QED 0.22
Compound (SMILES): C[C@H]1Sc2ccc(C(=O)NCc3cc4cc(F)ccc4o3)cc2-n2c(-c3ccc(F)cc3)nnc21
InChIKey: JQXDHCDQFGOXQC-CQSZACIVSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of human STING R232 variant transfected in HEK293T cells expressing ISRE.ISG54 luciferase reporter assessed as secretory reporter gene activity by measuring luciferase level incubated for 20 hrs by luminometer
Measurement: EC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 488.52, ALogP 6.06, HBA 6, HBD 1, PSA 72.95, QED 0.33
Compound (SMILES): C=CC(=O)Nc1cc(CN2C[C@@H](C)O[C@@H](C)C2)ccc1-c1cc(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c(C)c(N(CC)C2CCOCC2)c1
InChIKey: FJHPNIWSZVYCSW-WMPKNSHKSA-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 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 701.93, ALogP 6.05, HBA 8, HBD 3, PSA 116, QED 0.15
Compound (SMILES): C[C@@H](Nc1nc2c(c3cc(=O)n(C4CCOCC4)cc13)CC(N1CC(F)(F)C1)CC2)c1cccc(C(F)F)c1F
InChIKey: YKOOZBZUBALHRJ-PYUWXLGESA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to recombinant human N-terminal Avi tagged biotin-labelled SOS1 (564 to 1049 residues) by SPR assay
Measurement: Kd = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 562.58, ALogP 5.81, HBA 6, HBD 1, PSA 59.39, QED 0.38
Compound (SMILES): CCc1c(N2CCN(C(=O)c3ccc4cccc(O)c4n3)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIKey: URKTWOYEBVWQCA-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 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 737.14, ALogP 4.78, HBA 11, HBD 2, PSA 147.19, QED 0.24
Compound (SMILES): COc1cccc(CNc2c/c(=N\c3ccc(F)c(Cl)c3)n(C)c(=O)n2C)c1
InChIKey: DGXPIDXFSHMWHN-LYBHJNIJSA-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 402.86, ALogP 3.37, HBA 6, HBD 1, PSA 60.55, QED 0.71
Compound (SMILES): CCC[Si]1(c2c(OC)cccc2OC)CCc2nc(NC(=O)NC(=O)c3cc(-n4cccn4)c(OCC)cc3Cl)sc2C1
InChIKey: RMBSDBMPVNROQL-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q80Z39
Assay: Agonist activity at rat GPR109A transfected in T-REX-CHO cells by cAMP assay
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 640.24
Compound (SMILES): C=CC(=O)Nc1cnn(-c2ccnc(Nc3cc(C)c(N4CCC(N5CCN(C)CC5)CC4)cc3OC)n2)c1
InChIKey: OWKMADPLKSKQMY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin)
Measurement: IC50 = 78.22 nM (pChEMBL 7.110000133514404)
Descriptors: MW 531.67, ALogP 3.06, HBA 10, HBD 2, PSA 103.68, QED 0.42
Compound (SMILES): C=CCc1cc(NC(=O)c2ccc(-n3cnc(F)c3)nn2)c(C(=O)[O-])cc1F.[Li+]
InChIKey: WLARRBNVDKKHHE-UHFFFAOYSA-M
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Blue ISG cells harbouring SEAP reporter gene assessed as activation of cGAS-STING signaling pathway incubated for 24 hrs by QUANTI-Blue reagent based analysis
Measurement: EC50 = 6150 nM (pChEMBL 5.210000038146973)
Descriptors: MW 385.33, ALogP 2.62, HBA 6, HBD 2, PSA 110, QED 0.63
Compound (SMILES): Cc1noc(C)c1-c1cc(C(C)(C)O)c2nc(Nc3ccc4c(c3)C(C)(C)OC4=O)ncc2c1
InChIKey: NVYQNNZQBHDHBI-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 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 458.52, ALogP 5.28, HBA 8, HBD 2, PSA 110.37, QED 0.4
Compound (SMILES): Cc1ccc(C(=O)NNc2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIKey: FGHQYHKTSJNYAI-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 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 343.84, ALogP 4.53, HBA 4, HBD 2, PSA 54.02, QED 0.68
Compound (SMILES): O=C(C1CCCC1)N1CCC(c2cc(-c3ccnc4[nH]ccc34)[nH]n2)CC1
InChIKey: ICFORBJRIHNNQO-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 = 1979 nM (pChEMBL 5.699999809265137)
Descriptors: MW 363.47, ALogP 3.85, HBA 3, HBD 2, PSA 77.67, QED 0.74
Compound (SMILES): O=C(NC1CCC1)c1ccnc(C#Cc2ccc(Nc3ncc(-c4ccccn4)c(N[C@H]4CC[C@H](O)CC4)n3)cc2)c1
InChIKey: HXSUMKRXCLGFCG-FCMXBYMOSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 559.67, ALogP 5.07, HBA 8, HBD 4, PSA 124.95, QED 0.23
Compound (SMILES): CCCCCCCC(=O)N[C@@H](Cc1cccc(F)c1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1c(F)c(F)c(CO)c(F)c1F
InChIKey: ORONNUYNUPEFES-VJBMBRPKSA-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 = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 655.66, ALogP 3.92, HBA 6, HBD 4, PSA 133.83, QED 0.11
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(c3cc(-c4ccnc5[nH]ccc45)[nH]n3)CC2)cc1
InChIKey: ZCMSUSJAOLBXSG-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.53, ALogP 3.83, HBA 4, HBD 2, PSA 94.74, QED 0.52
Compound (SMILES): COc1cc(NC(=O)c2nc(-c3ccc(F)cc3)cs2)cc(OC)c1
InChIKey: PHHGTAWWQJSISS-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 = 3.83 nM (pChEMBL 8.420000076293945)
Descriptors: MW 358.39, ALogP 4.22, HBA 5, HBD 1, PSA 60.45, QED 0.74
Compound (SMILES): CCc1cc(C(=O)[O-])c(NC(=O)c2ccc(-n3cnc(F)c3)nn2)cc1F.[Li+]
InChIKey: XDHPQHNBYDATDU-UHFFFAOYSA-M
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Blue ISG cells harbouring SEAP reporter gene assessed as activation of cGAS-STING signaling pathway incubated for 24 hrs by QUANTI-Blue reagent based analysis
Measurement: EC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 373.32, ALogP 2.45, HBA 6, HBD 2, PSA 110, QED 0.71
Compound (SMILES): O=C(NCc1ccc(NC(=O)c2cc(F)ccc2N2CCCC2)cc1F)OCc1cccnc1
InChIKey: AIAVMRNPOFOBQR-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 466.49, ALogP 4.64, HBA 5, HBD 2, PSA 83.56, QED 0.53
Compound (SMILES): CCC(CNC(=O)c1sc2cc(Br)c(OC)cc2c1F)C(=O)O
InChIKey: IKUCDULXARUBTQ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to wild type His-tagged STING (unknown origin) measured after 3 hrs incubation by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.26, ALogP 3.65, HBA 4, HBD 2, PSA 75.63, QED 0.77
Compound (SMILES): Cc1cccc(-c2nn(C)c(C)c2-c2ccc3ncnn3c2/C=C/C(N)=O)n1
InChIKey: AZPVHHIXOJVUGE-CMDGGOBGSA-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 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 373.42, ALogP 2.31, HBA 7, HBD 1, PSA 103.99, QED 0.55
Compound (SMILES): CN(C)[C@@H]1CCCN(c2cccc(S(=O)(=O)N[C@@H](CNC(=O)c3ccc(Cl)s3)C(=O)OCC[S@+](C)[O-])c2)C1.O=CO
InChIKey: KRGLAUBSARHUQA-HMKDBTNISA-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 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 605.2, ALogP 1.93, HBA 9, HBD 2, PSA 131.11, QED 0.28
Compound (SMILES): O=C(Nc1cccc(C(=O)N2CCOCC2)c1)Nc1cc(-c2cccc(Cl)c2)ccn1
InChIKey: VSVGJKBALQAVJW-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 = 35.88 nM (pChEMBL 7.449999809265137)
Descriptors: MW 436.9, ALogP 4.52, HBA 4, HBD 2, PSA 83.56, QED 0.63
Compound (SMILES): CC(C)(O)c1cc(-c2ccccc2)cc2cnc(Nc3ccc4c(c3)C(C)(C)OC4=O)nc12
InChIKey: KITLIGYZSBXDNL-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 439.52, ALogP 5.67, HBA 6, HBD 2, PSA 84.34, QED 0.4
Compound (SMILES): CN1CCN(C(=O)c2ccc(NC(=O)c3cc(N4CCC[C@@H]4c4cc(F)ccc4F)c[nH]c3=O)cc2)CC1
InChIKey: YLKOPPKNCMWILP-RUZDIDTESA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 1 hr in presence of ATP by ELISA method
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 521.57, ALogP 3.63, HBA 5, HBD 2, PSA 88.75, QED 0.54
Compound (SMILES): CNC(=O)c1ccc2c3c1C(C)CN3CCNC2
InChIKey: YQOOQPBACUWEMD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]-DOI from 5-HT2C receptor (unknown origin) expressed in HEK293 cell membrane incubated for 1 hr by scintillation counter analysis
Measurement: EC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 245.33, ALogP 1.07, HBA 3, HBD 2, PSA 44.37, QED 0.78
Compound (SMILES): Cc1ccc2c(c1)nc(C1CN(c3ncccn3)C1)n2-c1ccccc1
InChIKey: FJGCBUOITLSHHA-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 > 100 nM (pChEMBL 7)
Descriptors: MW 341.42, ALogP 3.73, HBA 5, HBD 0, PSA 46.84, QED 0.57
Compound (SMILES): O=C(CCCOc1cc2ncnc(Nc3ccccc3Cl)c2c2c1OCCO2)NO
InChIKey: ZARRIXLICWRYPO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin)
Measurement: IC50 = 291.7 nM (pChEMBL 6.539999961853027)
Descriptors: MW 430.85, ALogP 3.46, HBA 8, HBD 3, PSA 114.83, QED 0.3
Compound (SMILES): CNC(=O)[C@@H](CC1CCCCC1)NC(=O)[C@@H]1CN(C(=O)Cc2ccc(C)cc2F)CC[C@@H]1NC(=O)CCCn1c(=O)[nH]c2ccccc21
InChIKey: GDOSRYURVYRVDK-JNQIMCCTSA-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 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 662.81, ALogP 3.33, HBA 6, HBD 4, PSA 145.4, QED 0.24
Compound (SMILES): O=C(O)c1cc(CCc2ccccc2)ccc1O
InChIKey: FDPUNEHVECXKLV-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 242.27, ALogP 2.88, HBA 2, HBD 2, PSA 57.53, QED 0.87
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(/C=N/Nc2nc(-c3ccc(F)cc3)cs2)cc1
InChIKey: CYYPCAFVHDPMLE-AGOGZBENSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Homo sapiens
UniProt: P04746
Assay: Inhibition of human pancreatic alpha-amylase using starch as substrate pre-incubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based analysis
Measurement: IC50 = 35030 nM (pChEMBL 4.460000038146973)
Descriptors: MW 440.55, ALogP 4.88, HBA 7, HBD 2, PSA 66.38, QED 0.26
Compound (SMILES): O=C(NC1CCCC1)c1ccnc(C#Cc2ccc(Nc3ncc(-c4ccccn4)c(N[C@H]4CC[C@H](O)CC4)n3)cc2)c1
InChIKey: RHYCISJJLCJFOL-XQESHEEFSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 573.7, ALogP 5.46, HBA 8, HBD 4, PSA 124.95, QED 0.21
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1nc(-c2cncc(Cl)c2)cs1
InChIKey: DXPSVIUVGNZYAL-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 = 1.77 nM (pChEMBL 8.75)
Descriptors: MW 384.68, ALogP 5.42, HBA 4, HBD 1, PSA 54.88, QED 0.66
Compound (SMILES): CNC(=O)c1ccc2c3c1CCN3CCNC2
InChIKey: WUWKQHJSPKXDQX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]-DOI from 5-HT2C receptor (unknown origin) expressed in HEK293 cell membrane incubated for 1 hr by scintillation counter analysis
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 231.3, ALogP 0.51, HBA 3, HBD 2, PSA 44.37, QED 0.74
Compound (SMILES): CN(c1ccc(C(F)(F)F)c(N2CC(F)(F)C2)n1)N1CC=CC1=O
InChIKey: SXVMWMYMDMFRKE-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 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 348.27, ALogP 2.31, HBA 4, HBD 0, PSA 39.68, QED 0.79
Compound (SMILES): O=C(NCC1CC1)c1ccc2c3c1CCN3CCNC2
InChIKey: VQUMXDQYONIANC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]-DOI from 5-HT2C receptor (unknown origin) expressed in HEK293 cell membrane incubated for 1 hr by scintillation counter analysis
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 271.36, ALogP 1.29, HBA 3, HBD 2, PSA 44.37, QED 0.87
Compound (SMILES): CC(C)C(=O)NCC1CCOC2(CCN(C(=O)C3(c4ccccc4)CCCC3)CC2)C1
InChIKey: BNLVPVGCYLEFMS-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 426.6, ALogP 4.06, HBA 3, HBD 1, PSA 58.64, QED 0.77
Compound (SMILES): C[C@H](Nc1nc2nonc2nc1Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1O)c1ccccc1
InChIKey: NEGXTKMLPVEYHB-NSHDSACASA-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 = 7910 nM (pChEMBL 5.099999904632568)
Descriptors: MW 489.95, ALogP 3.54, HBA 10, HBD 3, PSA 146.37, QED 0.33
Compound (SMILES): Cc1cc(NC(=O)OCc2cccnc2)ccc1CNC(=O)c1cc(F)ccc1N1CCCC1
InChIKey: ACDSIDGOOZEOEW-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 462.53, ALogP 4.81, HBA 5, HBD 2, PSA 83.56, QED 0.53
Compound (SMILES): Cc1ccc(CC(=O)N2CC[C@H](NC(=O)CCn3c(=O)[nH]c4ccccc43)[C@H](C(=O)N[C@H](CC3CCNCC3)C(=O)N(C)C)C2)c(F)c1
InChIKey: LSXCHTNFRUHIJI-WGHVJBFBSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 663.8, ALogP 1.71, HBA 7, HBD 4, PSA 148.64, QED 0.25
Compound (SMILES): CC(C)n1cc(-c2nc(NC3CCNCC3)ncc2F)ccc1=O
InChIKey: TZKLSIQHNSUVOE-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 331.4, ALogP 2.19, HBA 6, HBD 2, PSA 71.84, QED 0.9
Compound (SMILES): N#CC1=CC(=O)N(c2ccc(S(=O)(=O)Nc3ncccn3)cc2)C1=O
InChIKey: XXFCWAIVFYMZHI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B incubated for 15 mins by fluorometric assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 355.34, ALogP 0.6, HBA 7, HBD 1, PSA 133.12, QED 0.79
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNCCO)cc2Cl)cccc1-c1cccc(OCCCN2CCC(O)C2)c1
InChIKey: PQIWPXWIHMDIRY-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 = 34.3 nM (pChEMBL 7.460000038146973)
Descriptors: MW 656.22, ALogP 6.26, HBA 8, HBD 3, PSA 107.21, QED 0.12
Compound (SMILES): CCCS(=O)(=O)N1CCC(Nc2ncc(F)c(-c3cnc(OC(C)C)c(F)c3)n2)CC1
InChIKey: WUJHTUXSCCYRGX-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 455.53, ALogP 3.22, HBA 7, HBD 1, PSA 97.31, QED 0.65
Compound (SMILES): CC(C)(C)c1ccc(N2C(=O)c3cc(F)ccc3C(C(N)=O)C2c2ccc3sc(-c4ccc(C(=O)Nc5ccc(O)c(C(N)=O)c5)cc4)cc3c2)cc1Cl
InChIKey: YYDUFBMLKBBXHI-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 761.28, ALogP 8.69, HBA 6, HBD 4, PSA 155.82, QED 0.12
Compound (SMILES): CCOc1cc(C(=O)[O-])c(NC(=O)c2ccc(-n3cnc(F)c3)nn2)cc1Br.[Li+]
InChIKey: HLSWEZKDNBZEPC-UHFFFAOYSA-M
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Blue ISG cells harbouring SEAP reporter gene assessed as activation of cGAS-STING signaling pathway incubated for 24 hrs by QUANTI-Blue reagent based analysis
Measurement: EC50 = 11490 nM (pChEMBL 4.940000057220459)
Descriptors: MW 450.22, ALogP 2.91, HBA 7, HBD 2, PSA 119.23, QED 0.59
Compound (SMILES): O=C1CCC(N2Cc3c(NC(=O)CCCCCCCCC(=O)N4CCC(C(=O)Nc5ncc(-c6ccccc6)s5)CC4)cccc3C2=O)C(=O)N1
InChIKey: YSLKJIGOFKPSQV-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant MNK1 (unknown origin) using TATKSGSTTKNR peptide as substrate preincubated for 5 mins followed by ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 805 nM (pChEMBL 6.090000152587891)
Descriptors: MW 712.87, ALogP 5.51, HBA 8, HBD 3, PSA 157.88, QED 0.15
Compound (SMILES): C[C@@H]1C=C(c2c[nH]c3ncccc23)CN(C)C1
InChIKey: BVUHRQDBEWGRFX-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in HEK293 cells incubated for 60 mins by BRET assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 227.31, ALogP 2.53, HBA 2, HBD 1, PSA 31.92, QED 0.81
Compound (SMILES): Cn1cnnc1C1(c2cccc(-n3cc(C(F)(F)F)c4cc(CN5CCC[C@@H]6C[C@@H]65)[nH]c4c3=O)c2)CCC1
InChIKey: YGCFXLBSFIPDDN-HXOBKFHXSA-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 = 4.19 nM (pChEMBL 8.380000114440918)
Descriptors: MW 522.58, ALogP 4.92, HBA 6, HBD 1, PSA 71.74, QED 0.4
Compound (SMILES): Cn1c(N2CCSCC2)c/c(=N\c2ccc(F)c(Cl)c2)n(C)c1=O
InChIKey: DXXAFSXLPWXBOI-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 368.87, ALogP 2.3, HBA 6, HBD 0, PSA 42.53, QED 0.82
Compound (SMILES): O=C1NC(=O)c2cc(-c3ccc(/C=C4\SC(=O)N(c5ccc(Br)cc5)C4=O)o3)ccc21
InChIKey: JWUVRJQULAAWGW-ZDLGFXPLSA-N
Target: Tumor necrosis factor receptor superfamily member 10B (SINGLE PROTEIN), Homo sapiens
UniProt: O14763
Assay: Binding affinity to DR5 (unknown origin) assessed as dissociation constant by ITC assay
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 495.31, ALogP 4.83, HBA 6, HBD 1, PSA 96.69, QED 0.41
Compound (SMILES): COc1cccc(S(=O)(=O)NC[C@@H]2CCCN2)c1.Cl
InChIKey: UHKTVEIZRFUNFL-PPHPATTJSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at TAAR1 (unknown origin) transfected in HEK293 cells co-transfected with GalphaS-Nluc, Gbeta1/3 and Ggamma1/2/9-mVenus assessed as GalphaS-Gbeta/gamma dissociation by BRET assay
Measurement: EC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 270.35, ALogP 0.73, HBA 4, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): C[C@H]1C[C@@H](N(C)C)CN1c1ccc(-n2cnc(Nc3cnc(C#N)cn3)c2)cc1
InChIKey: UTLHNILQRUEHSJ-HNAYVOBHSA-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 388.48, ALogP 2.81, HBA 8, HBD 1, PSA 85.9, QED 0.72
Compound (SMILES): CCCNNC(=O)c1ccc(NC(=O)c2cnc(-c3ccc(OC(F)(F)F)cc3)s2)cc1
InChIKey: DBQMHJVDSSQFGI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 464.47, ALogP 4.61, HBA 6, HBD 3, PSA 92.35, QED 0.33
Compound (SMILES): Cc1ccc(CC(=O)N2CC[C@H](NC(=O)CCn3c(=O)[nH]c4ccccc43)[C@H](C(=O)N[C@H](CC3CCCCC3)C(=O)N(C)C)C2)c(F)c1
InChIKey: BTOHHWKNNMWWQD-JNQIMCCTSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Binding affinity to biotin-Tris NTA-neutravidin surface-immobilized C-terminal His-tagged human WRN (506 to 1068 residues) extracted from baculovirus infected Sf9 cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 662.81, ALogP 3.29, HBA 6, HBD 3, PSA 136.61, QED 0.29
Compound (SMILES): O=C(CC(=O)N1CCC(C(=O)Nc2ncc(-c3ccccc3)s2)CC1)NCCOCC(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIKey: HFXOLFKXGKQJOC-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant MNK1 (unknown origin) using TATKSGSTTKNR peptide as substrate preincubated for 5 mins followed by ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 522 nM (pChEMBL 6.28000020980835)
Descriptors: MW 715.79, ALogP 1.91, HBA 10, HBD 4, PSA 196.21, QED 0.12
Compound (SMILES): Cn1cc2c3nc(ncc31)Nc1cnn(c1)CCCNC(=O)COc1ccc-2cc1
InChIKey: MOIKPTNVWUZLBZ-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of PK-tagged full length human DDR1b in U2OS cells pre-incubated with compound for 30 mins followed by bovine type-II collagen addition and measured after 20 hrs by chemiluminescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 403.45, ALogP 2.47, HBA 8, HBD 2, PSA 98.89, QED 0.47
Compound (SMILES): COc1[nH]c2ccc(F)cc2c1C(=O)OCC1CCN(CCNS(=O)(=O)c2ccccc2)CC1
InChIKey: BQXJBDPZMXVCHA-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2alpha assessed as dissociation constant by SPR analysis
Measurement: Kd = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 489.57, ALogP 3.16, HBA 6, HBD 2, PSA 100.73, QED 0.45
Compound (SMILES): NCCCO[C@@H]1O[C@@H](C(=O)O)[C@@H](O[C@H]2O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]3O[C@@H](C(=O)O)[C@@H](O[C@H]4O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]5O[C@@H](C(=O)O)[C@@H](O[C@H]6O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]6NS(=O)(=O)O)[C@H](O)[C@H]5OS(=O)(=O)O)[C@H](O)[C@H]4NS(=O)(=O)O)[C@H](O)[C@H]3OS(=O)(=O)O)[C@H](O)[C@H]2NS(=O)(=O)O)[C@H](O)[C@H]1OS(=O)(=O)O
InChIKey: SMHBJEOSUYRNKJ-MVHCTHEHSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta (1 to 42) (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 90.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 1807.53
Compound (SMILES): CC1CC2(CCN(C(=O)c3cc(N)[nH]n3)CC2)c2c1n(CC(=O)Nc1ccc(C(F)(F)F)cc1Cl)c1nc(C3=CCOCC3)nn1c2=O
InChIKey: LAEWZMLYIIQXHW-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of WRN helicase (500 to 942 residues)(unknown origin) using fluor/quencher-labeled forked double-stranded DNA substrate assessed as decrease in helicase unwinding activity preincubated for 1 hr followed by substrate addition measured after 1 hr in presence of ATP by fluorescence based assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 686.09, ALogP 3.99, HBA 10, HBD 3, PSA 165.53, QED 0.28
Compound (SMILES): CNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1CN(C(=O)Cc2ccc(C)cc2F)CC[C@@H]1NC(=O)CCn1c(=O)[nH]c2ccccc21
InChIKey: NOWPDCNKNCJAIP-WBJKNQCFSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 648.78, ALogP 2.94, HBA 6, HBD 4, PSA 145.4, QED 0.25
Compound (SMILES): COc1ccc2c(c1)C(=O)N(c1ccc(C(C)(C)C)c(F)c1)C(c1cc3cc(-c4ccc(C(=O)Nc5ccc(O)c(NS(C)(=O)=O)c5)cc4)ccc3o1)C2C(N)=O
InChIKey: IAFGFSOSUBJMQV-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 790.87, ALogP 7.85, HBA 8, HBD 4, PSA 181.27, QED 0.08
Compound (SMILES): Cc1ccccc1-c1csc(C(=O)Nc2cc(Cl)cc(Cl)c2)n1
InChIKey: JTBTUYVGEYWBJT-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 = 62.01 nM (pChEMBL 7.210000038146973)
Descriptors: MW 363.27, ALogP 5.68, HBA 3, HBD 1, PSA 41.99, QED 0.65
Compound (SMILES): O=C(O)c1cc(NS(=O)(=O)CCc2ccc(Cl)cc2)cc(-c2ccc(C3CCNCC3)cc2)c1
InChIKey: VWTWMPLLGPFAEL-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at human P2Y14R expressed in HEK293 cells assessed as inhibition of UDPG-induced Ca2+ level by Fluo-4 dye based fluorescence assay
Measurement: IC50 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 499.03, ALogP 5.16, HBA 4, HBD 3, PSA 95.5, QED 0.4
Compound (SMILES): CN(C(=O)[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CNS(=O)(=O)[O-])[C@@H](O)C[C@H]3NS(=O)(=O)[O-])[C@@H](NS(=O)(=O)[O-])C[C@H]2NS(=O)(=O)[O-])[C@H](O)[C@@H](NS(=O)(=O)[O-])[C@@H]1O)c1ccccc1.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: DYFWSVRVOCEGJD-DEAZDMJZSA-I
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of N-terminal His-tagged recombinant human heparanase (36 to 543 residues) extracted from CHO cells using Biotin-heparin sulfate-Eu cryptate as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by TR-FRET assay
Measurement: IC50 = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 970.96, ALogP -7.46, HBA 19, HBD 14, PSA 470.15, QED 0.06
Compound (SMILES): CCn1c2c(c(=O)[nH]c1=O)C1C(=C(C)N2)C(=O)OCc2ccccc2OCCCOc2cc(C)ccc21
InChIKey: UVBGRVDEOIZVBU-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 503.56, ALogP 3.6, HBA 8, HBD 2, PSA 111.65, QED 0.49
Compound (SMILES): CN(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc3nonc3nc2Nc2ccc3c(c2)C(F)OC3F)c1O
InChIKey: HOPQIDLYVXEPSM-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 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 539.91, ALogP 4.08, HBA 11, HBD 3, PSA 155.6, QED 0.3