lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.Oc1cccc(CCN(CCc2ccccc2)C2CCC2)c1
InChIKey: SXZYVROPHSTSRM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 295.43, ALogP 4.03, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCC(=O)NC(C)(C)C(=O)N4CCC(C)CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: KADFHARZPGEJPM-DSSMMGBBSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human HA-tagged SGLT2 expressed in HEK293 cells assessed as decrease in [14C]-AMG uptake measured after 1 to 2 hrs by scintillation counting method
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 612.83, ALogP 3.9, HBA 7, HBD 4, PSA 119.33, QED 0.32
Compound (SMILES): O=C(N[C@H]1COc2ccccc2N(C2CC2)C1=O)c1cc(Cc2ccccc2)on1
InChIKey: NWRTYCXBUOHPGL-IBGZPJMESA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human U937 cells assessed as reduction in TNFalpha/QVD-Oph-induced necrosis after 24 hrs by Cell Titer-Glo luminescent cell viability assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.44, ALogP 2.95, HBA 5, HBD 1, PSA 84.67, QED 0.71
Compound (SMILES): CC(C)(C)Oc1ccc(C[C@@H]2N=C(c3ccccc3)c3ccccc3N(CCCCC(=O)O)C2=O)cc1
InChIKey: FTCRXNUCDQXLQA-SANMLTNESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 498.62, ALogP 5.91, HBA 4, HBD 1, PSA 79.2, QED 0.37
Compound (SMILES): Cc1ccc(-c2cc(C(=O)OCCOc3cc(=O)oc4ccccc34)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: ALKQFZOTKQRARU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) assessed as reduction in PGE2 level using arachidonic acid as substrate after 5 mins in presence of heme by ELISA
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 545.57, ALogP 3.84, HBA 9, HBD 1, PSA 143.72, QED 0.18
Compound (SMILES): Nc1c(-c2ccccc2)nc2ccccn12
InChIKey: RJGJCHYNEWULMZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]-DPCPX from A1 receptor in rat whole brain membrane
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 209.25, ALogP 2.58, HBA 3, HBD 1, PSA 43.32, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1N1CCOC(C)(C)C1=O
InChIKey: TYTIRADWCZUZHM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) after 60 mins using fluorescein-labeled kinase tracer by HTRF assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 435.41, ALogP 3.15, HBA 7, HBD 1, PSA 94.98, QED 0.68
Compound (SMILES): O=c1cc(-c2cc(F)cc(F)c2)oc2c1ccc1ccccc12
InChIKey: GDSPDVHFGAYHKO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 5 mins followed by substrate addition by UV-visible spectrophotometry
Measurement: IC50 = 6950 nM (pChEMBL 5.159999847412109)
Descriptors: MW 308.28, ALogP 4.89, HBA 2, HBD 0, PSA 30.21, QED 0.47
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: ADGGYDAFIHSYFI-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human A2058 cells assessed as reduction in ribosomal protein S6 phosphorylation at Ser235/236 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 411.39, ALogP 1.21, HBA 9, HBD 1, PSA 102.52, QED 0.8
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cn2cc(-c3ccc(N)cc3)nn2)OC(C(=O)O)=C[C@@H]1O
InChIKey: VSGYGEXKPVPOGT-QBBQCFRVSA-N
Target: Sialidase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ49
Assay: Inhibition of human N-terminal MBP-fused NEU3 expressed in Escherichia coli using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 433.42, ALogP -1.52, HBA 10, HBD 6, PSA 193.05, QED 0.28
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: VAPZQYBAVKSEAW-DRODSASKSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1100.42
Compound (SMILES): CC[C@H](CO)/N=C/c1cccc(-c2cnc3ccc(N[C@H](CC)CO)nn23)c1
InChIKey: SZOYOCHRMSEEMG-HFRLZFEPSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.48, ALogP 2.77, HBA 7, HBD 3, PSA 95.04, QED 0.5
Compound (SMILES): NCc1ccccc1CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: WDRULORDXYZPQS-FTJBHMTQSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in microsomes of insect cells using AMMC as substrate preincubated for 30 mins followed by NADP addition after 45 mins by fluorescence analysis
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 412.58, ALogP 4.13, HBA 4, HBD 2, PSA 54.18, QED 0.64
Compound (SMILES): CCCCN1CCCN(C)[C@H](Cc2ccccc2)C1
InChIKey: VIHJJXMOQCFRAY-QGZVFWFLSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma2 receptor in rat liver membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 260.43, ALogP 3.04, HBA 2, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1-c1ccccn1)c1cccc(-c2ncccc2C(F)F)c1
InChIKey: LEGRQHYTNOZRDA-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in HEK293 cells at -50 mV holding potential after 3 to 5 mins by PatchXpress automated electrophysiology method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 469.41, ALogP 7.02, HBA 3, HBD 1, PSA 54.88, QED 0.32
Compound (SMILES): CC(C)[C@]1(C(=O)O)CCC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1
InChIKey: JXRLLOMGFVZOEW-GDJIYFAZSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 566.58, ALogP 6.03, HBA 7, HBD 3, PSA 135.5, QED 0.26
Compound (SMILES): CC(=O)c1ccc(OCCCCN2CCCCC2)cc1O
InChIKey: OKVBCCLFIDEIDW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate after 30 mins by fluorescence method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 291.39, ALogP 3.24, HBA 4, HBD 1, PSA 49.77, QED 0.62
Compound (SMILES): O=c1c(OS(=O)(=O)[O-])c(-c2ccc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c2)oc2cc(OS(=O)(=O)[O-])cc(OCc3ccc(COc4cc(OS(=O)(=O)[O-])cc5oc(-c6ccc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c6)c(OS(=O)(=O)[O-])c(=O)c45)cc3)c12.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: AALIYJLGHAGHNS-UHFFFAOYSA-F
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity to human plasmin assessed as loss of intrinsic tryptophan fluorescence at 250 uM by spectrofluorometric method
Measurement: Kd = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 1347.12
Compound (SMILES): CC(C)(C)CC(O)C(=O)Nc1sc2c(c1C(N)=O)CC(C)(C)OC2(C)C
InChIKey: RJMICFNYKBVTGB-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin) expressed in human CFBE41o cells incubated for 10 mins in presence of forskolin measured for 7 secs by YFP halide assay
Measurement: EC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 382.53, ALogP 3.17, HBA 5, HBD 3, PSA 101.65, QED 0.74
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1cncc3ccccc13)n2CCN1CCOCC1
InChIKey: CLKFGFKQJDZYRA-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CREBBP (unknown origin) by FRET assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 481.6, ALogP 4.97, HBA 7, HBD 0, PSA 69.21, QED 0.33
Compound (SMILES): COc1cc2oc(-c3ccc(OCC(=O)NCCN(C)Cc4ccccc4)cc3)cc(=O)c2c(OC)c1OC
InChIKey: VORBOOYVSKGYRS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 532.59, ALogP 4.11, HBA 8, HBD 1, PSA 99.47, QED 0.29
Compound (SMILES): CCc1n[nH]cc1-c1cc2nc(CN3CCCC3)[nH]c(=O)c2s1.Cl.Cl
InChIKey: YHTDHWMHVYHGFH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of full length human CDC2 (1 to 298 residues)/human N-terminal GST-tagged CyclinE1 (1 to 410 residues) expressed in baculovirus expression system using histone H1 as substrate measured after 90 mins by Kinase-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.43, ALogP 2.53, HBA 5, HBD 2, PSA 77.67, QED 0.77
Compound (SMILES): O=C1Nc2cc(=O)n(Cc3ccccc3)cc2CN1c1cccc(OCc2cncs2)c1
InChIKey: GAWVULNDIBAUHU-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4G-induced full length recombinant human N-terminal His6/SUMO-tagged eIF4A1 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 444.52, ALogP 4.48, HBA 6, HBD 1, PSA 76.46, QED 0.48
Compound (SMILES): Cc1ccc2c(/C=C3\Oc4c(ccc(O)c4CN4CCNCC4)C3=O)c[nH]c2n1
InChIKey: MNPGLCAYZJWXPV-GRSHGNNSSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 2 hrs by electrophoretic mobility shift assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 390.44, ALogP 2.6, HBA 6, HBD 3, PSA 90.48, QED 0.6
Compound (SMILES): c1cc(-c2c[nH]c3cnccc23)ccn1
InChIKey: KURWIPZCULOEEY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of full-length recombinant human GST-tagged Dyrk1a expressed in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 60 mins by TR-FRET based Lantha-screen Eu kinase assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 195.22, ALogP 2.62, HBA 2, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): CSc1sc(C(=O)Nc2ccsn2)c2c1-c1sncc1CC2
InChIKey: IQCNJWDNRFHZQV-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Inhibition of kinase tracer-236 binding to GST-tagged CDK19/CyclinC (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 365.53, ALogP 4.4, HBA 7, HBD 1, PSA 54.88, QED 0.7
Compound (SMILES): CC(=O)C(Cc1ccc(O)cc1)C(=O)NCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: FWAGIKXJAJAPED-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 min interval for 3 mins by Ellman's method
Measurement: IC50 = 8760 nM (pChEMBL 5.059999942779541)
Descriptors: MW 445.56, ALogP 4.19, HBA 5, HBD 3, PSA 91.32, QED 0.34
Compound (SMILES): Cl.O=C(O)c1cccc(O[C@@H]2CN[C@H](C(=O)O)C2)c1
InChIKey: IWNYVPCMSYWACS-IYPAPVHQSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]kainic acid from eGFP-fused recombinant rat full length GluK2 receptor expressed in HEK293T/17 cells by liquid scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 251.24, ALogP 0.58, HBA 4, HBD 3, PSA 95.86, QED 0.72
Compound (SMILES): Cc1c(C(=O)/C(Cl)=N/O)cnn1-c1ccccc1
InChIKey: UQKYDPOEPXQZLA-QINSGFPZSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 using arachidonic acid as substrate by colorimetric enzyme immune assay
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 263.68, ALogP 2.39, HBA 5, HBD 1, PSA 67.48, QED 0.4
Compound (SMILES): O=C(/C=C/c1cccnc1)c1cccc(Br)c1
InChIKey: NTMMNDZZHPICBG-VOTSOKGWSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human liver CYP1A1 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 288.14, ALogP 3.74, HBA 2, HBD 0, PSA 29.96, QED 0.64
Compound (SMILES): Cl.NCc1cc(Oc2cccc(C(=O)NCCS(N)(=O)=O)c2)nc(C(F)(F)F)c1
InChIKey: PBQQCWFMEJRCCE-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs followed by substrate addition measured every 2 mins for 1 hr by amplex red reagent-based fluorescence assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 418.4, ALogP 1.37, HBA 6, HBD 3, PSA 137.4, QED 0.62
Compound (SMILES): O=C(C[C@]1(O)CC[C@@H](Cc2ccccc2)CC1)Nc1ccc2[nH]ncc2c1
InChIKey: LJRCMWBVEMJYES-LMTLIKQPSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Mus musculus
UniProt: Q01097
Assay: Antagonist activity at mouse NR2B expressed in Hek293 cells co-expressing mouse NR1 assessed as inhibition of glutamic acid/glycine-induced intracellular Ca2+ levels measured after 1 day post induction by Fluo-3/AM dye-based fluorescence assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 363.46, ALogP 4.06, HBA 3, HBD 3, PSA 78.01, QED 0.64
Compound (SMILES): Cc1nc(N(C)C2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCN(C)CC3)cn2)n1
InChIKey: OHNWSWSUMDWFSA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 464.64, ALogP 4.18, HBA 9, HBD 1, PSA 73.31, QED 0.58
Compound (SMILES): NC(=O)c1cc(Cl)c2c(Cl)c(I)n(C3CCCNC3)c2n1
InChIKey: DTJDHZDARQGLCW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 439.08, ALogP 2.97, HBA 4, HBD 2, PSA 72.94, QED 0.71
Compound (SMILES): O=C(O)c1ccccc1CC[C@@H]1CCC[C@@H]1NC(=O)C1CCN(c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: KBUZYHIZZSDSNF-CYFREDJKSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in human whole blood assessed as reduction in LPS-induced PGE2 production preincubated for 30 mins followed by LPS addition measured after 20 to 24 hrs by LC-MS analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 504.55, ALogP 5.42, HBA 4, HBD 2, PSA 78.87, QED 0.5
Compound (SMILES): Clc1ccc(-c2nnc(Cc3nc4ccc(Cl)cc4[nH]3)o2)cc1
InChIKey: AORSHELSJMHDBV-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HRG stimulated erbB2 phosphorylation in human MCF-7 cells preincubated for 90 mins followed by HRG addition for 5 mins by ELISA method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 345.19, ALogP 4.51, HBA 4, HBD 1, PSA 67.6, QED 0.59
Compound (SMILES): COc1cccc2c1c(CN1CCN(C)CC1)cn2S(=O)(=O)c1ccc(C(C)C)cc1.Cl.Cl
InChIKey: LPRJLVXGSNPITB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 441.6, ALogP 3.76, HBA 6, HBD 0, PSA 54.78, QED 0.58
Compound (SMILES): COc1ccc([C@@H]2CN(C(=O)CC3CCCNC3)C[C@H]2c2ccc(C#N)cc2)cn1
InChIKey: BREJJROCOWWSOP-VRJTXETASA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human N-terminal truncated LSD1 (151 to 852 residues) expressed in Escherichia coli using histone H3(1-21)K4(Me1) biotin peptide as substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 404.51, ALogP 3.06, HBA 5, HBD 1, PSA 78.25, QED 0.83
Compound (SMILES): O=c1[nH]nc(-c2cccc(Cl)c2)o1
InChIKey: FXHVMBKWFKRQHP-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Biochemical Notum Enzymatic Activity Assay: An Echo liquid handler was used to acoustically dispense 500 nL of compounds into dry Greiner 384-well plates (catalog #781076), followed by 25 μL of 2 μM trisodium 8-octanoyloxypyrene-1,3,6-trisulfonate (OPTS, Sigma #74875) solution in 50 mM Tris, 5 mM CaCl2), 0.5 mM MgCl2, pH 7.4 assay buffer, and 25 μL of 2.38 nM notum carboxyesterase enzyme solution in the same buffer to every well in the assay plate. After 1 hour incubation at room temperature, fluorescence was measured on a PheraSTAR FSX microplate reader with an excitation wavelength of 485 nm and emission wavelength of 520 nm.
Measurement: IC50 = 834 nM (pChEMBL 6.079999923706055)
Descriptors: MW 196.59, ALogP 1.68, HBA 3, HBD 1, PSA 58.89, QED 0.76
Compound (SMILES): Cc1n[nH]c2nccc(-c3ccc(NC(=O)Nc4ccn[nH]4)cc3)c12
InChIKey: GCSXLCFBLVGMIS-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 333.36, ALogP 3.3, HBA 4, HBD 4, PSA 111.38, QED 0.46
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(=O)(=O)Cc2ccccc2)C1
InChIKey: RFPGRROFENRNTD-GASCZTMLSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 using FITC-KGGEEEEYFELVKK as substrate in presence of 1 mM ATP by mobility shift assay
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 371.47, ALogP 2.04, HBA 5, HBD 2, PSA 90.98, QED 0.69
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)NCCn2cc(-c3ccc(F)cn3)cn2)c1
InChIKey: IIOKTGYGYMXVDL-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as reduction in [Ala6,12]orexin-A-induced intracellular Ca2+ mobilization incubated for 30 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 391.41, ALogP 2.4, HBA 7, HBD 1, PSA 90.52, QED 0.55
Compound (SMILES): CCCCNC(=O)Nc1ccc(-c2ccnc3[nH]nc(C)c23)cc1
InChIKey: VRANHUYRVOICBV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 43877 nM (pChEMBL 4.360000133514404)
Descriptors: MW 323.4, ALogP 3.85, HBA 3, HBD 3, PSA 82.7, QED 0.62
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)c1nc2ccccc2s1
InChIKey: WHTKMCKEGVQWOA-SYKYGTKKSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant human matriptase (596 to 855 residues) expressed in Escherichia coli using Boc-Gln-Ala-ArgAMC as substrate measured for 1200 mins by fluorescence assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 771.93, ALogP 2.12, HBA 12, HBD 9, PSA 258.53, QED 0.03
Compound (SMILES): NC(=O)[C@@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC(CC2)C(=O)N1
InChIKey: BLMCHRRNFLXLBF-PUHABZHSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]deltorphin-2 from recombinant human delta opioid receptor expressed in CHO cell membranes after 120 mins by liquid scintillation counter analysis
Measurement: Ki = 76.7 nM (pChEMBL 7.119999885559082)
Descriptors: MW 663.78, ALogP -0.63, HBA 8, HBD 7, PSA 226.05, QED 0.2
Compound (SMILES): CN1C2CCC1[C@@H](c1cc(-c3ccc(Cl)cc3)no1)[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: LLHQTGGEZDYHOO-WKYFEGLOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from Sprague-Dawley rat brain SERT after 60 mins by liquid scintillation counting method
Measurement: Ki = 756 nM (pChEMBL 6.119999885559082)
Descriptors: MW 521.01, ALogP 7.4, HBA 4, HBD 0, PSA 38.5, QED 0.27
Compound (SMILES): CC1CCCN(c2ccc([C@@]34c5ccccc5C(=O)N3CCN4C(=O)c3ccc(F)c(F)c3)cc2)C1
InChIKey: NKQMWPCANVZAAM-NEFVBLPJSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human M5 receptor expressed in CHO cells assessed as inhibition of acetyl choline-induced calcium mobilization preincubated for 150 secs followed by acetyl choline addition by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 487.55, ALogP 5.01, HBA 3, HBD 0, PSA 43.86, QED 0.52
Compound (SMILES): C[C@H]1CN(C)CCN1c1ccc(Nc2cc(-c3cc(F)cc(N4CCn5c(cc6c5CCCC6)C4=O)c3CO)cn(C)c2=O)nc1
InChIKey: LHAWBHQZJPVJOJ-QFIPXVFZSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood-derived CD19+ B cells assessed as suppression of anti-IgM stimulated-CD69 expression preincubated for 1 hr followed by IgM stimulation for 18 hrs by FACS analysis
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 625.75, ALogP 4.3, HBA 9, HBD 2, PSA 98.87, QED 0.33
Compound (SMILES): Cl.Cl.N=C(N)c1ccc(CNC(=O)c2cccc(Oc3cc(CN)ccn3)c2)cc1
InChIKey: RXEMTCDWKQKMAO-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs followed by substrate addition in presence of 0.1% BSA measured every 2 mins for 1 hr by amplex red reagent-based fluorescence assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 375.43, ALogP 2.55, HBA 5, HBD 4, PSA 127.11, QED 0.37
Compound (SMILES): COC(=O)CNC(=O)c1[nH]c2ccccc2c1CCCOc1cc(C)c(Cl)c(C)c1
InChIKey: JHOBUXINUPBGAZ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Fluorescence Polarization Anisotropy Competition Assay: Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, black, flat-bottom plates (Greiner Bio-one, Monroe, N.C., USA). The assay was run using either a fluorescein isothiocyanate-labeled BH3 peptide derived from Bak (FITC-AHx-GQVGRQLAIIGDDINR-NH2) or a fluorescein isothiocyanate-labeled BH3 peptide derived from Bim (FITC-AHx-EARIAQELRRIGDEFNETYTR-NH2) that were purchased from GenScript (Piscataway, N.J.) at >95% purity and used without further purification. 10 nM FITC-Bak peptide and 15 nM recombinant Mcl-1 (residues 172-327) were added to assay buffer (3 mM dithiothreitol, 50 mM NaCl, 20 mM Tris, pH 7.5). The Bim based assay was run with 1 nM FITC-Bim peptide and 1.5 nM recombinant Mcl-1 (residues 172-327) added to assay buffer (20 mM TRIS pH 7.5, 50 mM NaCl, 3 mM DTT, 0.01% CHAPS). For selectivity assays, 40 nM Bcl-2 (residues 1-207A96T,G110R, Î35-91, replaced with Bcl-xL35-50) or 4 nM Bcl-xL (residues 1-209, loop 45-86 deleted) were incubated with 10 nM FITC-Bak in assay buffer.
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 428.92, ALogP 4.35, HBA 4, HBD 2, PSA 80.42, QED 0.41
Compound (SMILES): O=C(CCCSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1)NC1CCCCC1
InChIKey: BSTRGQCVAVXAHN-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Agonist activity at mouse TLR4 expressed in HEK293 blue cells assessed as induction of NF-kappaB activation-mediated SEAP production after 20 to 24 hrs by colorimetric assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.6, ALogP 5.19, HBA 5, HBD 2, PSA 79.78, QED 0.23
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cc(Cl)cn4)CC[C@@H]32)C1
InChIKey: YRMYVTSTOWPARF-UZNJFETESA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: O14764
Assay: Positive allosteric modulation of GABAA receptor alpha4beta3delta (unknown origin) expressed in CHO cells assessed as potentiation of GABA-mediated increase in channel current under holding potential at -80 mV preincubated for 30 secs followed by GABA stimulation for 2 secs by manual patch clamp assay
Measurement: EC50 = 744 nM (pChEMBL 6.130000114440918)
Descriptors: MW 419.01, ALogP 5.13, HBA 4, HBD 1, PSA 55.12, QED 0.74
Compound (SMILES): COc1ccc(C2C[Se]c3ccccc3N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: CCEYPQYVQDKWDN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human transmembrane carbonic anhydrase 9 pretreated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 458.44
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)Oc2nc3c(c(N)c2C1c1ccc(Cl)cc1Cl)CCCC3
InChIKey: VDQMDPVXHGEZFJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 1 min by Ellman's method
Measurement: IC50 = 22680 nM (pChEMBL 4.639999866485596)
Descriptors: MW 495.41, ALogP 6.35, HBA 5, HBD 1, PSA 74.44, QED 0.43
Compound (SMILES): COC(=O)C(C)CC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1ccccc1
InChIKey: AVIAFRILYRGIDG-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P62509
Assay: Inverse agonist activity at GAL4-DNA binding domain-fused mouse ERRgamma ligand binding domain expressed in African green monkey CV1 cells assessed as decrease in receptor transcriptional activity after 45 hrs by luciferase reporter gene assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 388.46, ALogP 5.26, HBA 4, HBD 2, PSA 66.76, QED 0.45
Compound (SMILES): CCOC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2CCc1c[nH]c2ccccc12
InChIKey: LQMGKXYFUDTDEN-FOMRGXAKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from Sprague-Dawley rat brain DAT after 120 mins by liquid scintillation counting method
Measurement: Ki = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 544.64, ALogP 6.58, HBA 4, HBD 1, PSA 54.56, QED 0.24
Compound (SMILES): CC(=O)Nc1nc(NCCc2ccccc2)c2ccccc2n1
InChIKey: VQKVYAIAPBPQEF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 60 to 300 secs by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 306.37, ALogP 3.24, HBA 4, HBD 2, PSA 66.91, QED 0.76
Compound (SMILES): O=C(/C=C/c1cnccc1-c1cnn(CC(F)(F)F)c1)Nc1ccc(CN2CCOCC2)cc1
InChIKey: ODUDYGGNMIYVLI-ZZXKWVIFSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in human SW480 cells assessed as reduction in IFN-gamma induced STAT1 phosphorylation at Ser727 residues preincubated for 2 hrs followed by IFN-gamma addition measured after 1 hr by In-cell western assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 471.48, ALogP 3.99, HBA 6, HBD 1, PSA 72.28, QED 0.53
Compound (SMILES): COc1ccc(C(=O)CC(=O)CC2CCN(Cc3cccc(C)c3)CC2)cc1O
InChIKey: FNJZKCFCIULQJC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 9780 nM (pChEMBL 5.010000228881836)
Descriptors: MW 395.5, ALogP 4.15, HBA 5, HBD 1, PSA 66.84, QED 0.54
Compound (SMILES): CN1C(=O)C2CN(Cc3c2c2ccccc2n3Cc2cccc(/C=C/C(=O)NO)c2)C1=O
InChIKey: HJEPQLVROCPUSB-MDZDMXLPSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length recombinant human N-terminal GST-tagged HDAC6 expressed in baculovirus-infected Sf9 insect cells using RHKK(Ac)AMC as substrate after 90 mins by fluorimeter
Measurement: Ki = 72.24 nM (pChEMBL 7.139999866485596)
Descriptors: MW 430.46, ALogP 2.7, HBA 5, HBD 2, PSA 94.88, QED 0.38
Compound (SMILES): Cn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCCCCCCCC(=O)Nc1ccc(Br)cc1Br
InChIKey: PKKFNDWUWXETHI-UHFFFAOYSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Binding affinity to recombinant human IL-2 by SPR assay
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 662.45, ALogP 6.25, HBA 8, HBD 1, PSA 94.7, QED 0.14
Compound (SMILES): COc1cccc2c1CC([N+](C)(C)C)CC2.[I-]
InChIKey: YAYODFCAALYFAC-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M2 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 220.34, ALogP 2.26, HBA 1, HBD 0, PSA 9.23, QED 0.69
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: BPTUFPDWKGIYGP-QPLNMOKZSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1a receptor expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 993.18, ALogP -1.95, HBA 14, HBD 11, PSA 367.72, QED 0.08
Compound (SMILES): Cc1ccccc1NC(=O)c1c(NC(=O)C(F)(F)I)sc2c1CCCCC2
InChIKey: LJHWIWGPTSSLEA-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A expressed in FRT cells assessed as reduction of ATP-induced in chloride conductance preincubated for 5 mins followed by ATP addition by short-circuit current assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 504.34, ALogP 5.54, HBA 3, HBD 2, PSA 58.2, QED 0.33
Compound (SMILES): Cc1ccc(-c2cc3ccccc3n2CC(=O)NCc2ccccn2)s1
InChIKey: RYDVHEGEODXHRQ-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of PK-tagged human TrkC expressed in human U2OS cells assessed as reduction in NT3-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by NT3 stimulation after 3 hrs by PathHunter assay
Measurement: IC50 = 47860 nM (pChEMBL 4.320000171661377)
Descriptors: MW 361.47, ALogP 4.39, HBA 4, HBD 1, PSA 46.92, QED 0.57
Compound (SMILES): CCCCCc1ccc(OCC(=O)Nc2cccc(C(=O)OC)c2)cc1
InChIKey: HDBDOZJTIIABKV-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of human MDH2 after 30 mins by oxaloacetate-dependent NADH oxidation assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 355.43, ALogP 4.22, HBA 4, HBD 1, PSA 64.63, QED 0.54
Compound (SMILES): O=C(c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)N1CCN(Cc2nnn(CC(F)(F)F)n2)CC1
InChIKey: XDPRLMFRTWZRRY-JBRSBNLGSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Activity at human beta1 adrenergic receptor
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 543.59, ALogP 2.59, HBA 8, HBD 2, PSA 99.41, QED 0.45
Compound (SMILES): O=C(NCCc1nccs1)c1cnc2c(SSc3ccnc4cc(C(=O)NCCc5nccs5)cnc34)ccnc2c1
InChIKey: OFNQVOGOMOJAMR-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (unknown origin) using SCFskp2-Nedd8OG as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 630.81, ALogP 5.23, HBA 12, HBD 2, PSA 135.54, QED 0.18
Compound (SMILES): CC(CCCNc1ccnc2ccccc12)NCc1ccc(-c2csc3ccc(F)cc23)cc1
InChIKey: YERBEUMIGFBOTK-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A holotoxin-mediated SNAP-25 cleavage in mouse HBG3 cell-derived motor neurons preincubated for 30 mins followed by intoxication measured after 4 hrs by Western blot method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 469.63, ALogP 7.63, HBA 4, HBD 2, PSA 36.95, QED 0.22
Compound (SMILES): CCOC(=O)C1=C(CN2CCO[C@H](CCC(=O)O)C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br
InChIKey: ILFIXUVIBJYIDE-VFNWGFHPSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 581.46, ALogP 3.52, HBA 9, HBD 2, PSA 113.35, QED 0.43
Compound (SMILES): C[C@H](O)CN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: OKODMCHGOYUBGY-JTQLQIEISA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cells after 1 hr by MicroBeta microplate counting method
Measurement: Ki = 75.2 nM (pChEMBL 7.119999885559082)
Descriptors: MW 289.21, ALogP 2.5, HBA 3, HBD 1, PSA 26.71, QED 0.93
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(NCc2ccccc2)c1F
InChIKey: OLTMJLATLWYQJF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human full length His-tagged CA2 (1 to 260 residues) expressed in Escherichia coli BL21(DE3) assessed as thermodynamic equilibrium constant at pH 7 by SPR assay
Measurement: Kd = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 424.42, ALogP 1.13, HBA 6, HBD 3, PSA 126.56, QED 0.57
Compound (SMILES): COc1cc2c(OC[C@H]3NC(=O)[C@@]4(F)[C@@H]3[C@@H]4C)nccc2cc1C(N)=O
InChIKey: TXXWLJLVRXFEGV-JJPNKOBSSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human PBMC assessed as reduction in R848-stimulated TNF alpha production after 3 hrs
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 359.36, ALogP 1.19, HBA 5, HBD 2, PSA 103.54, QED 0.83
Compound (SMILES): CCOc1cc(CN2CC3(CC([C@H]4CC[C@@H](C(=O)O)CC4)=NO3)C2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: APRZSOBLBFMURG-GRGXKFILSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at human SSTR5 expressed in CHO cells assessed as inhibition of SST14-induced forskolin-stimulated intracellular cAMP level incubated for 15 mins followed by forskolin stimulation for 30 mins by HTRF assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 510.61, ALogP 5.51, HBA 6, HBD 1, PSA 80.59, QED 0.48
Compound (SMILES): CCn1c2c(c(=O)[nH]c1=O)C(c1ccc(C)cc1)C1=C(CN(CCc3ccc(O)cc3)C1=O)N2
InChIKey: VLSYQVCLFAZVNI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BI-BODIPY binding to BRD4 bromodomain 1 (42 to 168 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence anisotropy assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 458.52, ALogP 2.47, HBA 6, HBD 3, PSA 107.43, QED 0.54
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=[Se])NC(=O)c2ccc(C(F)(F)F)cc2C(F)(F)F)c1
InChIKey: LZEMQGXPQKHRCC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase-9 assessed as reduction in CO2 hydration preincubated for 15 mins followed by CO2 addition measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 4702.5 nM (pChEMBL 5.329999923706055)
Descriptors: MW 518.3
Compound (SMILES): O=c1oc2c([N+](=O)[O-])cc(Br)cc2cc1-c1nnn[nH]1
InChIKey: MFVILTNAYLOGLV-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by DMR assay
Measurement: EC50 = 333.43 nM (pChEMBL 6.480000019073486)
Descriptors: MW 338.08, ALogP 1.64, HBA 7, HBD 1, PSA 127.81, QED 0.43
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCC(Cc3ccccc3)CC2)ccc1OCCCCN1CCc2ccccc2C1
InChIKey: ZWIYUBCAUDUSLA-JQIJEIRASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 538.73, ALogP 6.41, HBA 4, HBD 0, PSA 42.01, QED 0.21
Compound (SMILES): CCOC(=O)N1CCC(c2cc(O)n3nc(C)c(-c4ccc(C(F)(F)F)cc4)c3n2)CC1
InChIKey: JCCIFATWQJZIDU-UHFFFAOYSA-N
Target: Short transient receptor potential channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13507
Assay: Agonist activity at human TRPC3 expressed in HEK293 cells assessed as induction of membrane depolarization measured for 2.5 mins in presence of 0.5 mM Ca2+ by FLIPR membrane potential dye-based fluorescence assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 448.45, ALogP 4.77, HBA 6, HBD 1, PSA 79.96, QED 0.62
Compound (SMILES): O=c1c(/C=N/c2ncccc2O)coc2ccc(Br)cc12
InChIKey: TZRUTPBYKUERFA-CNHKJKLMSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate pretreated for 15 mins followed by substrate addition after 20 mins by Amplex red reagent based fluorimetric method
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 345.15, ALogP 3.41, HBA 5, HBD 1, PSA 75.69, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3cn[nH]c3n2)cc1
InChIKey: MWINFFOPTSOXJI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of recombinant human full-length C-terminal His6-tagged Cdk7/recombinant human full-length Cyclin H expressed in baculovirus infected Sf21 insect cells
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 402.48, ALogP 2.7, HBA 7, HBD 3, PSA 135.88, QED 0.58
Compound (SMILES): Nc1noc2c(N3CC[C@@H](NC(=O)c4ccc(-n5cnnc5C(F)F)cc4Cl)C3)ncc(Cl)c12
InChIKey: NIYMWAUKEZOKLD-SECBINFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 509.3, ALogP 3.64, HBA 9, HBD 2, PSA 127.99, QED 0.42
Compound (SMILES): CC1(C)C[C@](O)(C(F)(F)F)[C@@H](Nc2cccc3c(=O)[nH]ccc23)c2ccc(F)c(O)c21
InChIKey: ZILACWFNZFWDAS-GHTZIAJQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to recombinant human glucocorticoid receptor expressed in baculovirus infected sf9 cells
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 436.41, ALogP 4.5, HBA 4, HBD 4, PSA 85.35, QED 0.45
Compound (SMILES): C[C@@H](c1ccc(F)cc1)n1nnc2cnc3ccc(-c4cccnc4)cc3c21
InChIKey: SCURZVUAIRXUIF-AWEZNQCLSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human CLK1 expressed in insect cells using ERMRPRKRQGSVRRRV peptide as substrate after 40 mins in presence of [gamma-33P]-ATP by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.4, ALogP 4.79, HBA 5, HBD 0, PSA 56.49, QED 0.46
Compound (SMILES): CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(=N)N
InChIKey: CIGPSIAAKQPWFG-RKGCBODKSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF-1alpha from CXCR4 (unknown origin) expressed in HEK293 cells after 1 hr by scintillation counting method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 774.92, ALogP 2.12, HBA 7, HBD 7, PSA 210.05, QED 0.07
Compound (SMILES): O=C(CNc1cccc(Oc2ccccc2)c1)N/N=C1\CCCc2cnccc21
InChIKey: BGAIRMZDXXRYGH-XTCLZLMSSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 to 553 residues) expressed in baculovirus expression system using STK 2-biotin as substrate measured after 60 mins by HTRF/TR-FRET assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 386.45, ALogP 4.14, HBA 5, HBD 2, PSA 75.61, QED 0.62
Compound (SMILES): CC(=O)[C@@H]1CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: KSHSPHPLCMNIBH-BYRIPPSCSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Competitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured every 1 min for 30 mins by Dixon plot method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 546.79, ALogP 7.97, HBA 4, HBD 0, PSA 60.44, QED 0.36
Compound (SMILES): c1ccc(CCN2CCN(CCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: HLEBHJDGJVLHOM-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]-5-norepinephrine reuptake in human NET expressed in HEK293 cells by microbeta liquid scintillation counting method
Measurement: IC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 452.61, ALogP 3.71, HBA 6, HBD 0, PSA 50.08, QED 0.39
Compound (SMILES): CNC(=O)[C@H](CC(C)C)N[C@H]1CC[C@H](n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
InChIKey: QWSTVNCCNITNGB-WCYRKSIYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK (75 to 526 residues) (unknown origin) expressed in Sf9 insect cells after 120 mins
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 526.69, ALogP 5.71, HBA 7, HBD 3, PSA 107.09, QED 0.26
Compound (SMILES): Cc1ccc(F)c(-c2cc(Nc3ccnc4cn(C)nc34)c(C)cn2)c1
InChIKey: UYZDSFCHKXJVFB-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) expressed in SBE-bla HEK293T cells assessed as decrease in TGFbeta1-induced Smad2/3 phosphorylation by beta lactamase reporter gene assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 347.4, ALogP 4.53, HBA 5, HBD 1, PSA 55.63, QED 0.59
Compound (SMILES): CCN(C)S(=O)(=O)N[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: KWMGFSZGEORFBE-PHIMTYICSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 using FITC-KGGEEEEYFELVKK as substrate in presence of 1 mM ATP by mobility shift assay
Measurement: IC50 = 848 nM (pChEMBL 6.070000171661377)
Descriptors: MW 338.44, ALogP 0.71, HBA 5, HBD 2, PSA 94.22, QED 0.81
Compound (SMILES): O=C(O)CCC(=O)OCCCCCCOC(=O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccc(F)cc2)ncn1Cc1ccc(Cl)cc1
InChIKey: WJVRARWEIGXDLS-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to human N-terminal MDMx (1 to 134 residues) expressed in Escherichia coli BL21 (DE3) after 15 mins in presence of 5-FAM-LTFEHYWAQLTS by FP assay
Measurement: Ki = 9750 nM (pChEMBL 5.010000228881836)
Descriptors: MW 680.56, ALogP 8.32, HBA 7, HBD 2, PSA 123.51, QED 0.08
Compound (SMILES): c1ccc(Nc2ccnc3cc(-c4cnn(C5CCOCC5)c4)ccc23)cc1
InChIKey: FQZFQKGFQOQMPX-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK L1196M mutant using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition after 2 hrs by filter binding assay
Measurement: IC50 = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 370.46, ALogP 5.19, HBA 5, HBD 1, PSA 51.97, QED 0.54
Compound (SMILES): COc1ccn2c(c1)nc1c2c(=O)n(C[Si](C)(C)C)c(=O)n1Cc1ccccc1
InChIKey: ZHNYNBJRGLXCLN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed on CHO cell membranes after 2 hrs by scintillation spectrometry
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 408.53
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC[C@H]2CCCNC2)cc1F
InChIKey: SBBAFQFNVBQQLF-JTQLQIEISA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of recombinant human Nav1.5 expressed in HEK293 cells assessed as reduction in peak inward current at -50 mV holding potential measured after 600 secs by IonWorks Barracuda patch-clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.92, ALogP 3.15, HBA 6, HBD 3, PSA 83.12, QED 0.69
Compound (SMILES): NC(=O)CC1(c2ccc(F)cc2)C2CC3CC(C2)CC1C3
InChIKey: JISSSAVHYKGFHT-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 287.38, ALogP 3.4, HBA 1, HBD 1, PSA 43.09, QED 0.91
Compound (SMILES): CN[C@@H]1Cc2cccc3c2n(c(=O)n3CCOCCOCCOCCCCc2ccccc2)C1
InChIKey: QCZAQDDIFCRXPX-XMMPIXPASA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from human dopamine D3 receptor expressed in HEK293 cell membranes after 90 mins by micro beta scintillation counting analysis
Measurement: Ki = 558 nM (pChEMBL 6.25)
Descriptors: MW 467.61, ALogP 3.02, HBA 7, HBD 1, PSA 66.65, QED 0.35