lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)OC(C(=O)O)c1ccc(F)c(-c2ccc(OC)c(C(=O)N[C@H]3[C@@H](C(=O)Nc4ccc(F)c(C(F)(F)F)c4)[C@H]4CC[C@@H]3/C4=C\C3CC3)c2)c1
InChIKey: GQCBAXBGSJGVJL-UBVMHNTPSA-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 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 727.68, ALogP 6.87, HBA 6, HBD 4, PSA 143.06, QED 0.13
Compound (SMILES): COc1ncc(-c2ccncc2)cc1NS(C)(=O)=O
InChIKey: KAKIZVAIWYZVAN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 279.32, ALogP 1.52, HBA 5, HBD 1, PSA 81.18, QED 0.92
Compound (SMILES): COc1ncc(-c2cc(OCCCCCCCCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(C#N)cc1
InChIKey: UFHORFIYDPSWHJ-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) by kinase selectivity profiling analysis
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 887.03, ALogP 7.47, HBA 13, HBD 3, PSA 222.67, QED 0.05
Compound (SMILES): O=C(NC1CC1)c1ccnc(C#Cc2ccc(Nc3ncc(-c4ccccn4)c(N[C@H]4CC[C@H](O)CC4)n3)cc2)c1
InChIKey: XKQGFKAQXBRYDE-JIBACQESSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 545.65, ALogP 4.68, HBA 8, HBD 4, PSA 124.95, QED 0.25
Compound (SMILES): CCCNNC(=O)CCCCCCNC(=O)c1cnc(-c2ccc(NC(=O)OC(C)(C)C)cc2)s1
InChIKey: LWUHHMSKYVQLQF-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 503.67, ALogP 4.87, HBA 7, HBD 4, PSA 121.45, QED 0.23
Compound (SMILES): CNC(=O)C(C)n1cc(Nc2nc(N[C@@H](C)C3CC3)c3cc[nH]c3n2)cn1
InChIKey: RGMDKUSGXWGFLB-VUWPPUDQSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 368.45, ALogP 2.42, HBA 7, HBD 4, PSA 112.55, QED 0.51
Compound (SMILES): C[C@H](Nc1nc(Nc2cn(C)nn2)nc2[nH]cc(C#N)c12)C1CC1
InChIKey: VYSOYQLLSLAPQI-QMMMGPOBSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (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 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 323.36, ALogP 1.91, HBA 8, HBD 3, PSA 120.13, QED 0.66
Compound (SMILES): CN(C)[C@]1(C)CCN(c2ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)cc2)C1
InChIKey: LGDUSVMRTZFIIQ-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of N-terminal GST-fused human full length CHK2 (1 to 543 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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 388.48, ALogP 2.81, HBA 8, HBD 1, PSA 85.9, QED 0.72
Compound (SMILES): N#CC(C#N)=C1C=C(/C=C/c2ccc(O)c(C(=O)O)c2)Oc2ccccc21
InChIKey: IMZUUTIHDIEBIL-FNORWQNLSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJM8
Assay: Binding affinity to human glycolate oxidase measured at excitation wavelength of 470 to 662 nm and emission wavelength of 558 to 711 nm by fluorescence based analysis
Measurement: Kd = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 356.34, ALogP 3.88, HBA 5, HBD 2, PSA 114.34, QED 0.81
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: Binding affinity to full length human recombinant CK2alpha assessed as dissociation constant
Measurement: Kd > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 608.78, ALogP 5.29, HBA 7, HBD 2, PSA 112.98, QED 0.21
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1nc(-c2ccccc2)cs1
InChIKey: FDBUCPPDHBLSOB-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate incubated under dark condition for 15 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 222.7 nM (pChEMBL 6.650000095367432)
Descriptors: MW 349.24, ALogP 5.37, HBA 3, HBD 1, PSA 41.99, QED 0.69
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 LRRK2 G2019S mutant (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 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 374.45, ALogP 3.97, HBA 7, HBD 3, PSA 96.34, QED 0.49
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 pEC50 at 30 uM by Fluo-2 AM based FlexstationIII analysis (Rvb = 9.1 +/- 0.04 No_unit)
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
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 LRRK2 G2019S mutant (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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 346.4, ALogP 2.93, HBA 7, HBD 3, PSA 96.34, QED 0.53
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 LRRK2 G2019S mutant (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 = 8 nM (pChEMBL 8.100000381469727)
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of recombinant human cathepsin B 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 recombinant human c-MET D1228N mutant (956 to end residues) extracted from baculovirus infected Sf9 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 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 448.45, ALogP 5.44, HBA 6, HBD 1, PSA 78.91, QED 0.41
Compound (SMILES): COc1ccc(CC(=O)N2CCC(c3cc(-c4ccnc5[nH]ccc45)[nH]n3)CC2)cc1
InChIKey: XURPNFIAJBXZLE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) incubated for 40 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 415.5, ALogP 3.91, HBA 4, HBD 2, PSA 86.9, QED 0.52
Compound (SMILES): CC(CCCO)Nc1nc(Nc2ccc(C#Cc3cc(C(=O)NC4CC4)ccn3)cc2)ncc1-c1ccccn1
InChIKey: WCUQFZNPDVLZLN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
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 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate incubated under dark condition for 15 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 122.5 nM (pChEMBL 6.909999847412109)
Descriptors: MW 366.34, ALogP 5.22, HBA 3, HBD 1, PSA 41.99, QED 0.65
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: Binding affinity to full length human recombinant CK2alpha assessed as dissociation constant
Measurement: Kd = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 610.76, ALogP 4.63, HBA 8, HBD 2, PSA 122.21, QED 0.22
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 His10-tagged SOS1 (564 to 1049 residues) assessed as inhibition of GST-tagged human KRAS G12C mutant (1 to 169 residues) interaction with SOS1 preincubated for 15 mins followed by KRAS addition and measured after 2 hrs using more potent isomer by FRET assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 562.58, ALogP 5.81, HBA 6, HBD 1, PSA 59.39, QED 0.38
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 wild-type EGFR (unknown origin)
Measurement: IC50 = 484.96 nM (pChEMBL 6.309999942779541)
Descriptors: MW 531.67, ALogP 3.06, HBA 10, HBD 2, PSA 103.68, QED 0.42
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 HPK1 in human Jurkat T cells assessed as reduction in anti-CD3-induced SLP76 phosphorylation preincubated with compound for 1 hr followed by anti-CD3 stimulation and measured after 15 mins by ELISA analysis
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 458.52, ALogP 5.28, HBA 8, HBD 2, PSA 110.37, QED 0.4
Compound (SMILES): O=C(C1CCCC1)N1CCC(c2cc(-c3ccnc4[nH]ccc34)[nH]n2)CC1
InChIKey: ICFORBJRIHNNQO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) incubated for 40 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 3876 nM (pChEMBL 5.409999847412109)
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 receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of recombinant human cathepsin B 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 = 12.02 nM (pChEMBL 7.920000076293945)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (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 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate incubated under dark condition for 15 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 414.3 nM (pChEMBL 6.380000114440918)
Descriptors: MW 358.39, ALogP 4.22, HBA 5, HBD 1, PSA 60.45, QED 0.74
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: 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 = 13200 nM (pChEMBL 4.880000114440918)
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: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin) measured after 40 mins in presence of [gamma-33P]ATP by microbeta liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa in Tris buffer using Boc-Ile-Glu-GlyArg-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 605.2, ALogP 1.93, HBA 9, HBD 2, PSA 131.11, QED 0.28
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 HPK1 in human Jurkat T cells assessed as reduction in anti-CD3-induced SLP76 phosphorylation preincubated with compound for 1 hr followed by anti-CD3 stimulation and measured after 15 mins by ELISA analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 439.52, ALogP 5.67, HBA 6, HBD 2, PSA 84.34, QED 0.4
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 assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 245.33, ALogP 1.07, HBA 3, HBD 2, PSA 44.37, QED 0.78
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 receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
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 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate incubated under dark condition for 15 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
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 assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 231.3, ALogP 0.51, HBA 3, HBD 2, PSA 44.37, QED 0.74
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 assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 271.36, ALogP 1.29, HBA 3, HBD 2, PSA 44.37, QED 0.87
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human U87.CD4.CCR2 cells assessed as inhibition of CCL2-induced intracellular calcium flux preincubated with compound for 1 mins and measured after 10 mins by FLIPR calcium-6 assay
Measurement: IC50 = 11460 nM (pChEMBL 4.940000057220459)
Descriptors: MW 489.95, ALogP 3.54, HBA 10, HBD 3, PSA 146.37, QED 0.33
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 Galphaq-Nluc, Gbeta1/3 and Ggamma1/2/9-mVenus assessed as Galphaq-Gbeta/gamma dissociation by BRET assay
Measurement: EC50 = 14.8 nM (pChEMBL 7.829999923706055)
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 Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of N-terminal GST-fused human full length CHK2 (1 to 543 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 = 9310 nM (pChEMBL 5.03000020980835)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
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: 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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 662.81, ALogP 3.29, HBA 6, HBD 3, PSA 136.61, QED 0.29
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 using CK2 peptide as substrate
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 489.57, ALogP 3.16, HBA 6, HBD 2, PSA 100.73, QED 0.45
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 diABZI-induced STING HAQ mutant transfected in human THP1-Blue ISG cells preincubated with compound for 6 hrs followed by diABZI addition and measured after 18 hrs by QUANTI-Blue based microplate reader analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
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 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate incubated under dark condition for 15 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 265.6 nM (pChEMBL 6.579999923706055)
Descriptors: MW 363.27, ALogP 5.68, HBA 3, HBD 1, PSA 41.99, QED 0.65
Compound (SMILES): CCn1c2c(c(=O)[nH]c1=O)C1C(=C(C)N2)C(=O)OCc2ccccc2OCCCOc2cc(C)ccc21
InChIKey: UVBGRVDEOIZVBU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to N-terminal hexa histidine-tagged human BRD4 BD1 extracted from Escherichia coli BL21 (DE3) cells assessed as inhibition constant incubated for 1 hrs by fluorescence polarization assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human U87.CD4.CCR2 cells assessed as inhibition of CCL2-induced intracellular calcium flux preincubated with compound for 1 mins and measured after 10 mins by FLIPR calcium-6 assay
Measurement: IC50 = 5290 nM (pChEMBL 5.28000020980835)
Descriptors: MW 539.91, ALogP 4.08, HBA 11, HBD 3, PSA 155.6, QED 0.3
Compound (SMILES): O=C(NC1CC1)c1ccnc(C#Cc2ccc(Nc3ncc(-c4ccccn4)c(N[C@@H]4CCCNC4)n3)cc2)c1
InChIKey: RPVMHBJQKMPKHF-AREMUKBSSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 530.64, ALogP 4.13, HBA 8, HBD 4, PSA 116.75, QED 0.26
Compound (SMILES): CC(C)(C)NCC(O)c1cc(Cl)c(/N=N/c2ccccc2)c(Cl)c1
InChIKey: BKBQAPKNQMIKDI-GHVJWSGMSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]dihydroalprenolol from human beta-2 adrenergic receptor expressed in HEK293T cells incubated for 1 hr after pre-illumination of compound at 360 +/- 20 nm to reach cis-isomer by Microbeta Wallac Trilux scintillation counter analysis
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 366.29, ALogP 5.83, HBA 4, HBD 2, PSA 56.98, QED 0.65
Compound (SMILES): CCn1c2c(c(=O)[nH]c1=O)C1C(=C(C)N2)C(=O)OCCCOc2ccccc21
InChIKey: WXARFPCKYASYEO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to N-terminal hexa histidine-tagged human BRD4 BD1 extracted from Escherichia coli BL21 (DE3) cells assessed as inhibition constant incubated for 1 hrs by fluorescence polarization assay
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 383.4, ALogP 1.71, HBA 7, HBD 2, PSA 102.42, QED 0.73
Compound (SMILES): C#Cc1cc2c(F)c(C(=O)NCCC(=O)O)sc2cc1OC
InChIKey: GEUKQXZANBEAKD-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 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 321.33, ALogP 2.23, HBA 4, HBD 2, PSA 75.63, QED 0.83
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(-c4nc5c(C(N)=O)cccc5[nH]4)cc3Cl)nc2n1C1CCCC1
InChIKey: QNSOCBZSUMOYSD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of full length N-terminal human recombinant CDK6 expressed in baculovirus sf9 cells in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 156.8 nM (pChEMBL 6.800000190734863)
Descriptors: MW 543.03, ALogP 5.29, HBA 7, HBD 3, PSA 134.82, QED 0.27
Compound (SMILES): COC(=O)CCCN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C
InChIKey: WZEHAHJCVZVRJT-FMEYXAORSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma 2 receptor in male Sprague-Dawley rat liver membrane assessed as inhibition constant in presence of pentazocine by liquid scintillation counter analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 317.43, ALogP 2.87, HBA 4, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): COCCOc1ccc(C(C)(C)O)c2nc(Nc3ccc4c(c3)C(C)(C)OC4=O)ncc12
InChIKey: VYQBOXXFMNTLDF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat T cells assessed as reduction in anti-CD3-induced SLP76 phosphorylation preincubated with compound for 1 hr followed by anti-CD3 stimulation and measured after 15 mins by ELISA analysis
Measurement: IC50 = 794 nM (pChEMBL 6.099999904632568)
Descriptors: MW 437.5, ALogP 4.03, HBA 8, HBD 2, PSA 102.8, QED 0.42
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(CNCCc3ccccc3)cc2OCc2ccccc2)nc1
InChIKey: LCXPEIXQKUYDOG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity against human MOR expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation pretreated for 15 mins followed by forskolin addition measured after 30 mins by HitHunter cAMP assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 453.54, ALogP 4.88, HBA 5, HBD 2, PSA 86.47, QED 0.32
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1nccc(-n2cc(NS(=O)(=O)C3CC3)cn2)n1
InChIKey: VYXRTRPWYIWDFN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin)
Measurement: IC50 = 158.57 nM (pChEMBL 6.800000190734863)
Descriptors: MW 581.75, ALogP 2.84, HBA 11, HBD 2, PSA 120.75, QED 0.39
Compound (SMILES): Cc1cc(Nc2nc(N(C)c3ccc(S(C)(=O)=O)cc3F)nc(-c3cnn(C)c3)c2C2CC2)n[nH]1
InChIKey: GUOIILXCKYYIAA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 in human RPE1-hTERT Cas9 Dp53 DPAC cells assessed as centriole depletion incubated for 6 days by DAPI staining based immunofluorescence analysis
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 496.57, ALogP 3.84, HBA 9, HBD 2, PSA 121.69, QED 0.4
Compound (SMILES): Cc1cc(Nc2nc(N[C@H]3CCc4ccccc43)c3cc[nH]c3n2)n[nH]1
InChIKey: TVRDAMFZQIBLLS-HNNXBMFYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 345.41, ALogP 3.83, HBA 5, HBD 4, PSA 94.31, QED 0.45
Compound (SMILES): CC(C)(O)c1cc(-c2cn[nH]c2)cc2cnc(Nc3ccc4c(c3)C(C)(C)OC4=O)nc12
InChIKey: BRJBONMQAGKUSO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat T cells assessed as reduction in anti-CD3-induced SLP76 phosphorylation preincubated with compound for 1 hr followed by anti-CD3 stimulation and measured after 15 mins by ELISA analysis
Measurement: IC50 = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 429.48, ALogP 4.4, HBA 7, HBD 3, PSA 113.02, QED 0.41
Compound (SMILES): O=S(=O)(NC[C@@H]1CCCN1)c1cccc(Cl)c1
InChIKey: BJBVVYPQUMREAA-JTQLQIEISA-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 Galphaq-Nluc, Gbeta1/3 and Ggamma1/2/9-mVenus assessed as Galphaq-Gbeta/gamma dissociation by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 274.77, ALogP 1.37, HBA 3, HBD 2, PSA 58.2, QED 0.87
Compound (SMILES): Cc1c(N2CCCC2CO)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCC[S+](C)[O-]
InChIKey: OPMGLKXWFJUOCJ-WTHWOSCZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa in Tris buffer using Boc-Ile-Glu-GlyArg-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 592.16, ALogP 1.67, HBA 9, HBD 3, PSA 148.1, QED 0.25
Compound (SMILES): O=C(c1ccc(Nc2nc(N[C@H]3CCc4ccccc43)c3cc[nH]c3n2)c(C(F)(F)F)c1)N1CCOCC1
InChIKey: IXSYXTNAVNBTDG-NRFANRHFSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 522.53, ALogP 5.29, HBA 6, HBD 3, PSA 95.17, QED 0.33
Compound (SMILES): CCOC(=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: KNDUGEAQDMVEFG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as catalysis of CO2 hydration by photophysics stopped flow assay
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 310.34, ALogP 0.4, HBA 7, HBD 1, PSA 117.17, QED 0.82
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CCC(c5nc6c(C(N)=O)cccc6[nH]5)C4)cc3Cl)nc2n1C1CCCC1
InChIKey: IKGYHJBPFGPUJS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of full length N-terminal human recombinant CDK6 expressed in baculovirus sf9 cells in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 45.6 nM (pChEMBL 7.340000152587891)
Descriptors: MW 640.15, ALogP 5.25, HBA 8, HBD 3, PSA 155.13, QED 0.22
Compound (SMILES): O=C1C[C@H](O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCCCCCCCNC(=O)[C@H](Cc2cccnc2)N1
InChIKey: RYGGELGJKGMCRW-DTXPUJKBSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Inhibition of human Cathepsin E using ACC-GKPILFFRLK(DNP)-(dR)-NH2 as substrate assessed as inhibition constant
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 564.77, ALogP 4.4, HBA 5, HBD 4, PSA 120.42, QED 0.44
Compound (SMILES): Nc1cc(F)c(S(=O)(=O)NC2COC2)cc1C(=O)Nc1ccc(F)c(C(F)F)c1
InChIKey: DXYJVYDTTDPEPO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsome
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.38, ALogP 2.41, HBA 5, HBD 3, PSA 110.52, QED 0.48
Compound (SMILES): CN1CCN(c2ccc(-c3n[nH]c4cc(-c5ccnc(N)c5)ccc34)cc2)CC1
InChIKey: WIFCSXUPOPPAHR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) incubated for 120 mins by ADP-Glo kinase assay
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 384.49, ALogP 3.63, HBA 5, HBD 2, PSA 74.07, QED 0.56
Compound (SMILES): COCCNC(=O)c1ccc2c3c1C(CC(F)(F)F)CN3CCNC2
InChIKey: XPDFBJIHWGBNAY-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 assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 357.38, ALogP 2.02, HBA 4, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): COc1ccc(-c2cc(C(=O)O)ccc2F)cc1C(=O)N[C@H]1[C@@H](C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@H]2CC[C@@H]1/C2=C\C(F)(F)F
InChIKey: YISFRLGXVLNAFZ-YTKCGXDCSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 stably expressed in HEK293 cells assessed as intracellular cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 668.54, ALogP 7.24, HBA 4, HBD 3, PSA 104.73, QED 0.18
Compound (SMILES): CC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(-c4ccccc4O)cc3)CC2)nn1
InChIKey: QJNOJWONNKHTHX-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Binding affinity to full length human recombinant CK2alpha assessed as dissociation constant
Measurement: Kd = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 616.72, ALogP 4.83, HBA 8, HBD 3, PSA 133.21, QED 0.19
Compound (SMILES): NC(=O)c1ccc2c3c1CCN3CCNC2
InChIKey: CYILBEADSHJQIB-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 assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 217.27, ALogP 0.25, HBA 3, HBD 2, PSA 58.36, QED 0.71
Compound (SMILES): CN1CCC(c2cc(C(C)(C)O)c3nc(Nc4ccc5c(c4)C(C)(C)OC5=O)ncc3c2)CC1
InChIKey: LWDSQVZEUKWBBQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat T cells assessed as reduction in anti-CD3-induced SLP76 phosphorylation preincubated with compound for 1 hr followed by anti-CD3 stimulation and measured after 15 mins by ELISA analysis
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 460.58, ALogP 4.82, HBA 7, HBD 2, PSA 87.58, QED 0.54
Compound (SMILES): N#Cc1ccc(S(=O)(=O)NC[C@@H]2CCCN2)cc1
InChIKey: WJQVXSBYDXUWQF-NSHDSACASA-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 Galphaq-Nluc, Gbeta1/3 and Ggamma1/2/9-mVenus assessed as Galphaq-Gbeta/gamma dissociation by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.34, ALogP 0.59, HBA 4, HBD 2, PSA 81.99, QED 0.83
Compound (SMILES): CCOc1cc(/C=N/Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)ccc1O
InChIKey: JFFWFQFMUFOKEC-VXLYETTFSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human N-terminal FLAG-tagged mTOR (1362 to end residues) expressed in baculovirus infected Sf21 insect cells using ULight-4E-BP1 as substrate measured after 30 mins by LANCE ultra assay
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 384.42, ALogP 4.27, HBA 8, HBD 2, PSA 109.88, QED 0.36
Compound (SMILES): CC(C)n1cc(Nc2nc(N[C@H]3CCc4ccccc43)c3cc[nH]c3n2)cn1
InChIKey: JEDYUBZCVACEEH-SFHVURJKSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 373.46, ALogP 4.58, HBA 6, HBD 3, PSA 83.45, QED 0.48
Compound (SMILES): CNS(=O)(=O)c1ccc(-c2cnc(Nc3ccc(C#Cc4cc(C(=O)NC5CC5)ccn4)cc3)nc2N[C@H]2CC[C@H](O)CC2)nc1
InChIKey: DCMHGLQSWGRBON-JIBACQESSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 638.75, ALogP 3.59, HBA 10, HBD 5, PSA 171.12, QED 0.17
Compound (SMILES): CCNc1cc(F)cc2c1NC(=O)C2
InChIKey: PAJYBZWDWOZUHX-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDHK1 (unknown origin) in presence of 20 uM ATP
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 194.21, ALogP 1.75, HBA 2, HBD 2, PSA 41.13, QED 0.75
Compound (SMILES): C[C@H]1CCCN(Cc2cc3c(C(F)(F)F)cn(-c4cccc([C@]5(c6nncn6C)C[C@@H](C)C5)c4)c(=O)c3[nH]2)C1
InChIKey: AMYAYZSNIPMSLY-RXEHIIAQSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 10 mins followed by NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 538.62, ALogP 5.41, HBA 6, HBD 1, PSA 71.74, QED 0.37
Compound (SMILES): O=C(Nc1ccccc1)c1nc(-c2ccccc2)cs1
InChIKey: ILLLZBDROHKAFV-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate incubated under dark condition for 15 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 596.6 nM (pChEMBL 6.21999979019165)
Descriptors: MW 280.35, ALogP 4.06, HBA 3, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): CC(=O)c1ccc(C(=O)N2CCC(c3cc(-c4ccnc5[nH]ccc45)[nH]n3)CC2)cc1
InChIKey: WTRLOHXNPHTEFX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) incubated for 40 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 413.48, ALogP 4.18, HBA 4, HBD 2, PSA 94.74, QED 0.49
Compound (SMILES): N#Cc1cccc(-c2csc(C(=O)Nc3ccc(C(F)(F)F)cc3)n2)c1
InChIKey: CVLKXQOPGYQYAF-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate incubated under dark condition for 15 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 373.36, ALogP 4.95, HBA 4, HBD 1, PSA 65.78, QED 0.71
Compound (SMILES): NC(=O)c1ccc(-c2csc(C(=O)Nc3cc(Cl)cc(Cl)c3)n2)cc1
InChIKey: CMBMCICCJPDWSX-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate incubated under dark condition for 15 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.27, ALogP 4.47, HBA 4, HBD 2, PSA 85.08, QED 0.69
Compound (SMILES): Cn1cnc(Nc2nc(N[C@H]3CCc4ccccc43)c3cc[nH]c3n2)n1
InChIKey: QZABBXQCDQMQMA-AWEZNQCLSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (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 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 346.4, ALogP 2.93, HBA 7, HBD 3, PSA 96.34, QED 0.53
Compound (SMILES): Cc1c(C(=O)N/N=C/c2ccc(Cl)cc2)nnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: VXEPPWQGPYRXLL-KEBDBYFISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as catalysis of CO2 hydration by photophysics stopped flow assay
Measurement: Ki = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 418.87, ALogP 1.64, HBA 7, HBD 2, PSA 132.33, QED 0.48
Compound (SMILES): COc1cc2[se]c(C(=O)NCC(C)C(=O)O)c(F)c2cc1OC
InChIKey: BUQAAFKSQPUPJA-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING R232 mutant (unknown origin) expressed in human THP1-Dual cells assessed as fold change in stimulation activity measured after 24 hrs incubation by QUANTI-Luc4 based microplate reader
Measurement: EC50 = 26100 nM (pChEMBL 4.579999923706055)
Descriptors: MW 388.25
Compound (SMILES): NC(=O)c1cccc(-c2csc(C(=O)Nc3ccc(C(F)(F)F)cc3)n2)c1
InChIKey: HPESBVXMCNNULH-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate incubated under dark condition for 15 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 44.2 nM (pChEMBL 7.360000133514404)
Descriptors: MW 391.37, ALogP 4.18, HBA 4, HBD 2, PSA 85.08, QED 0.7
Compound (SMILES): CC[C@H](CNC(=O)c1sc2cc(OC)c(OC)cc2c1F)C(=O)O
InChIKey: HMERRXJQIYMVQL-MRVPVSSYSA-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 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 355.39, ALogP 2.9, HBA 5, HBD 2, PSA 84.86, QED 0.8
Compound (SMILES): COc1ccc(C(C)(C)O)c2nc(Nc3ccc4c(c3)C(C)(C)N(C)C4=O)ncc12
InChIKey: XQXIIUNXDVRESF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat T cells assessed as reduction in anti-CD3-induced SLP76 phosphorylation preincubated with compound for 1 hr followed by anti-CD3 stimulation and measured after 15 mins by ELISA analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 406.49, ALogP 3.93, HBA 6, HBD 2, PSA 87.58, QED 0.68
Compound (SMILES): N#Cc1ccc(-c2c3n(c4cccnc24)C[C@@H](CO)N(C2CC2)C3=O)cc1F
InChIKey: SXVIXUIAYYFMIA-HNNXBMFYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D3 using [3H]cAMP as substrate incubated for 30 mins by scintillation proximity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 376.39, ALogP 2.69, HBA 5, HBD 1, PSA 82.15, QED 0.76
Compound (SMILES): O=S(=O)(NC[C@@H]1CCCN1)c1ccc(Br)cc1
InChIKey: PJRLNEWKSOEHLK-JTQLQIEISA-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 Galphaq-Nluc, Gbeta1/3 and Ggamma1/2/9-mVenus assessed as Galphaq-Gbeta/gamma dissociation by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.22, ALogP 1.48, HBA 3, HBD 2, PSA 58.2, QED 0.88
Compound (SMILES): CNC(=O)C(C)n1cc(Nc2nc(N[C@@H](C)C3CC3)c3cc[nH]c3n2)nn1
InChIKey: JGYZMFJXIWIGGZ-RGURZIINSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 369.43, ALogP 1.81, HBA 8, HBD 4, PSA 125.44, QED 0.5
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc(Nc4ccc(C#Cc5ccncc5)cc4)nc3N[C@H]3CC[C@H](O)CC3)cc2)CC1
InChIKey: QSNZRRGMQDIGPJ-OHRWXDHWSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 573.75, ALogP 5.14, HBA 8, HBD 3, PSA 89.44, QED 0.26
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 pEC50 at 30 uM by Fluo-2 AM based FlexstationIII analysis (Rvb = 9.1 +/- 0.04 No_unit)
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
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: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin) measured after 40 mins in presence of [gamma-33P]ATP by microbeta liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.49, ALogP 3.69, HBA 7, HBD 1, PSA 81.13, QED 0.56
Compound (SMILES): CN(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc3nonc3nc2Nc2cccc(Cl)c2)c1O
InChIKey: UUYLLMGEGFPUQC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human U87.CD4.CCR2 cells assessed as inhibition of CCL2-induced intracellular calcium flux preincubated with compound for 1 mins and measured after 10 mins by FLIPR calcium-6 assay
Measurement: IC50 = 24440 nM (pChEMBL 4.610000133514404)
Descriptors: MW 496.34, ALogP 3.76, HBA 10, HBD 3, PSA 146.37, QED 0.34
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 Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of N-terminal GST-fused human full length CHK2 (1 to 543 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 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.48, ALogP 2.66, HBA 8, HBD 1, PSA 85.9, QED 0.72