lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(n2cc(-c3cc4c(Nc5ccc6scnc6c5)ncnc4s3)cn2)CC1
InChIKey: BVUCESWYYMEGAV-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2 in C14-Tri-LAN-Gly stimulated NOD1 in human THP-1 cells expressing luciaTM NF-kappaB assessed as reduction in NF-Kappa B activation measured after 24 hrs by QUANTI-Luc reagent based luminescence assay
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 533.68, ALogP 6.48, HBA 10, HBD 1, PSA 98.06, QED 0.28
Compound (SMILES): Cc1nc(C)n(C)c1-c1cc2c(Nc3ccc4scnc4c3)ncnc2s1
InChIKey: IZHVWABQIBNSJN-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2 in C14-Tri-LAN-Gly stimulated NOD1 in human THP-1 cells expressing luciaTM NF-kappaB assessed as reduction in NF-Kappa B activation measured after 24 hrs by QUANTI-Luc reagent based luminescence assay
Measurement: IC50 = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 392.51, ALogP 5.06, HBA 8, HBD 1, PSA 68.52, QED 0.46
Compound (SMILES): C=C1C(=O)OCC1C(=O)N1Cc2cc3ccccc3nc2C1
InChIKey: ZBNZDAFYCKBXCS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 294.31, ALogP 1.81, HBA 4, HBD 0, PSA 59.5, QED 0.59
Compound (SMILES): OCCN1CCC[C@@H](Nc2nnc(-c3ccc4occc4c3O)c3c2C2CCC3CC2)C1
InChIKey: UNBDWXPYOJFIBC-OFLPRAFFSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin stimulated human PBMC assessed as reduction in IL-1beta release pretreated with LPS for 3 hrs followed by compound addition for 40 mins prior to nigericin stimulation for 40 mins by ELISA
Measurement: IC50 = 2.88 nM (pChEMBL 8.539999961853027)
Descriptors: MW 434.54, ALogP 4.22, HBA 7, HBD 3, PSA 94.65, QED 0.55
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)c2sc(Cl)cc2S(=O)(=O)N(C)c2ccc(OCC)c(OC)c2)c1
InChIKey: LYDFHXWEODSTRR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GST tagged LXRalpha (unknown origin) using SRC1 as coactivator peptide incubated for 1 hr by coactivator recruitment based TR-FRET assay
Measurement: EC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 553.06, ALogP 5.06, HBA 8, HBD 1, PSA 111.24, QED 0.35
Compound (SMILES): O=C(CCCCCn1cc(Nc2ncc(Cl)c(-c3cnc4ccccn34)n2)cn1)NO
InChIKey: KLHSJLSXMSEODL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 418.2 nM (pChEMBL 6.380000114440918)
Descriptors: MW 440.89, ALogP 3.45, HBA 9, HBD 3, PSA 122.26, QED 0.21
Compound (SMILES): C=CC(=O)Nc1cc2c(Oc3ccc(NC(=O)NCCc4ccc(F)cc4)cc3F)ncnc2cc1OC
InChIKey: FEGLHMBACWFPJE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin)
Measurement: IC50 = 305.4 nM (pChEMBL 6.510000228881836)
Descriptors: MW 519.51, ALogP 5.2, HBA 6, HBD 3, PSA 114.47, QED 0.26
Compound (SMILES): Cc1c(C(=O)NS(=O)(=O)N(C)C)cc(-c2ccc(Cl)c(Oc3ccccn3)c2)c2cc[nH]c12
InChIKey: ABQBTGKORANNEM-UHFFFAOYSA-N
Target: Aurora kinase A/Targeting protein for Xklp2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9ULW0
Assay: Inhibition of Aurora A-TPX2 protein-protein interaction in human HeLa cells assessed as mislocalization of aurora A by measuring displacement from spindle incubated for 2 hrs by Hoechst/DAPI staining based imaging analysis
Measurement: EC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 484.97, ALogP 4.52, HBA 5, HBD 2, PSA 104.39, QED 0.42
Compound (SMILES): CSc1ccccc1N1CCN(CCCCC2NC(C3CCCCC3)=NNC2=O)CC1
InChIKey: BVFNMWYWZSUBFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human 5-HT7 receptor extracted from HEK293 cell membrane assessed as inhibition of [3H]LSD binding to 5-HT7 by measuring inhibition constant at 1 uM incubated for 1 hrs by microbeta2 reader
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 443.66, ALogP 3.68, HBA 6, HBD 2, PSA 59.97, QED 0.47
Compound (SMILES): CCCNNC(=O)CCCCCn1cc(Nc2ncc(Cl)c(-c3cnc4ccccn34)n2)cn1
InChIKey: PBIGREVGMNJQFD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 679 nM (pChEMBL 6.170000076293945)
Descriptors: MW 481.99, ALogP 3.98, HBA 9, HBD 3, PSA 114.06, QED 0.21
Compound (SMILES): CN(C)CCCn1c(SCc2ccc(/C=C/C(=O)NO)cc2)nc2ccccc21
InChIKey: NNVFBEZKIQPVJI-OUKQBFOZSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 410.54, ALogP 3.8, HBA 6, HBD 2, PSA 70.39, QED 0.24
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(S(=O)(=O)N(C)C)cc3Cl)cc2[nH]1
InChIKey: WWAPUHXVVWFCFW-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURORA-A (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 421.91, ALogP 2.91, HBA 5, HBD 2, PSA 98.4, QED 0.66
Compound (SMILES): O=C(CC(C(=O)O)c1ccc(C(F)(F)F)cc1)Nc1ccc(C(=O)c2ccccc2)cc1
InChIKey: YWZFTAXSTYRJPQ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human LDH-B incubated for 10 mins in presence of NADPH by fluorescence based reader assay
Measurement: IC50 = 72480 nM (pChEMBL 4.139999866485596)
Descriptors: MW 441.41, ALogP 5.13, HBA 3, HBD 2, PSA 83.47, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2ccco2)C(=O)c2ccc3c(c2)no[n+]3[O-])cc1
InChIKey: LXCQFPLXZUKPCR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 88.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 442.45, ALogP 1.59, HBA 7, HBD 1, PSA 146.58, QED 0.43
Compound (SMILES): O=C(CC(C(=O)O)c1ccc(C(F)(F)F)cc1)Nc1ccc(N2CCOCC2)c(F)c1
InChIKey: VWLBBTAJHPXAHK-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human LDH-B incubated for 10 mins in presence of NADPH by fluorescence based reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 440.39, ALogP 3.88, HBA 4, HBD 2, PSA 78.87, QED 0.67
Compound (SMILES): O=C(COc1ccc(-c2cccc(Cl)c2)cc1)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: PGLQPMIYELXADW-NDEPHWFRSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPC5
Assay: Antagonist activity at GPR34 (unknown origin) by Tango assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 515.99, ALogP 5.78, HBA 4, HBD 2, PSA 84.86, QED 0.26
Compound (SMILES): Cc1ncc(-c2cc3c(Nc4ccc5scnc5c4)ncnc3s2)n1C
InChIKey: ITZFCWXHCWGEDT-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2 in C14-Tri-LAN-Gly stimulated NOD1 in human THP-1 cells expressing luciaTM NF-kappaB assessed as reduction in NF-Kappa B activation measured after 24 hrs by QUANTI-Luc reagent based luminescence assay
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 378.49, ALogP 4.75, HBA 8, HBD 1, PSA 68.52, QED 0.49
Compound (SMILES): OCc1ccc(-c2cc3c(Nc4ccc5scnc5c4)ncnc3s2)o1
InChIKey: ZNAATVQWTPNZCN-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2 in C14-Tri-LAN-Gly stimulated NOD1 in human THP-1 cells expressing luciaTM NF-kappaB assessed as reduction in NF-Kappa B activation measured after 24 hrs by QUANTI-Luc reagent based luminescence assay
Measurement: IC50 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 380.45, ALogP 4.8, HBA 8, HBD 2, PSA 84.07, QED 0.47
Compound (SMILES): CN1CCCC(N2C(=O)c3cccc(N)c3C2=O)C1
InChIKey: SHJGMCUQOVSULQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]DTG from 5HT2B receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 259.31, ALogP 0.96, HBA 4, HBD 1, PSA 66.64, QED 0.6
Compound (SMILES): CCN(c1cc(-c2cccc([C@@H]3C[C@H]3NC3CCOCC3)c2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: HUYYGHAVHYMIOU-UZNNEEJFSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of recombinant EZH2 (unknown origin) using SAM and H3 peptide as substrate incubated for 60 mins by MTase-Glo reagent analysis
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 612.82, ALogP 5.53, HBA 6, HBD 3, PSA 95.69, QED 0.28
Compound (SMILES): CCN(c1cc(-c2ccc([C@@H]3C[C@H]3NCC(=O)N3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: UMYCBOGNIXEKPX-UZNNEEJFSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of recombinant EZH2 (unknown origin) using SAM and H3 peptide as substrate incubated for 60 mins by MTase-Glo reagent analysis
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 655.84, ALogP 4.21, HBA 7, HBD 3, PSA 116, QED 0.28
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(-n3nc(N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
InChIKey: YZZBNKVFMULQCU-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at full length GST-tagged human THR-beta LBD incubated for 1 hr in presence of fluorescein labeled SRC2-2 peptide by Lanthascreen TR-FRET assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 425.23, ALogP 1.81, HBA 8, HBD 3, PSA 148.75, QED 0.58
Compound (SMILES): O=C(Oc1ccc2ccc(=O)oc2c1)c1ccc2c(c1)no[n+]2[O-]
InChIKey: LLHIPFSNLKQJDJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 324.25, ALogP 1.79, HBA 7, HBD 0, PSA 109.48, QED 0.24
Compound (SMILES): O=C(OCCCOc1ccc2ccc(=O)oc2c1)c1ccc2c(c1)no[n+]2[O-]
InChIKey: KYHNYMBBVCCSKV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 382.33, ALogP 2.19, HBA 8, HBD 0, PSA 118.71, QED 0.22
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1ccc2c(c1)/C(=C/c1nc3ccccc3[nH]1)C(=O)N2.Cl
InChIKey: FFCUGJYLROAILZ-VSORCOHTSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 430.49, ALogP 4.16, HBA 4, HBD 3, PSA 103.95, QED 0.42
Compound (SMILES): Cc1ccsc1-c1cc2c(Nc3ccc4scnc4c3)ncnc2s1
InChIKey: GMILXUQYGYHXSL-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2 in MDP stimulated NOD2 in human THP-1 cells expressing luciaTM NF-kappaB assessed as reduction in NF-Kappa B activation measured after 24 hrs by QUANTI-Luc reagent based luminescence assay
Measurement: IC50 = 2976 nM (pChEMBL 5.53000020980835)
Descriptors: MW 380.52, ALogP 6.08, HBA 7, HBD 1, PSA 50.7, QED 0.41
Compound (SMILES): Cc1cncn1CCCn1cc(C2=C(c3cccc([N+](=O)[O-])c3)C(=O)NC2=O)c2ccccc21
InChIKey: LEPXVWKPWNHGFM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin)
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 455.47, ALogP 3.71, HBA 7, HBD 1, PSA 112.06, QED 0.26
Compound (SMILES): COC(=O)C(CC(=O)Nc1ccc(N2CCOCC2)c(F)c1)c1ccc(C(F)(F)F)cc1
InChIKey: WISMDTLYDJXTEB-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human LDH-B incubated for 10 mins in presence of NADPH by fluorescence based reader assay
Measurement: IC50 = 60630 nM (pChEMBL 4.21999979019165)
Descriptors: MW 454.42, ALogP 3.97, HBA 5, HBD 1, PSA 67.87, QED 0.53
Compound (SMILES): COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)Cc1cccc(O[C@H]2CCc3cc(-c4cncc(Oc5ccccc5)c4)ccc32)c1
InChIKey: NRQIDOWJYXWOMS-LQJZCPKCSA-N
Target: GDNF family receptor alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00451
Assay: Inhibition of GFRalpha2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 588.66, ALogP 5.77, HBA 7, HBD 2, PSA 115.43, QED 0.19
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)Nc3ccc(-c4cc(C(=O)NC(C)C)c5ncccc5n4)cc3)cc2C(F)(F)F)CC1
InChIKey: DHKNQFPXBUBTEJ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin) using myelin basic protein as substrate measured after 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 605.67, ALogP 6.24, HBA 6, HBD 3, PSA 102.49, QED 0.23
Compound (SMILES): C=CC(=O)N1CCN(c2ccc(NC(=O)Nc3ccc(-c4cc(C(=O)NC(C)C)c5ncccc5n4)cc3)cc2C(F)(F)F)CC1
InChIKey: QARIGWACNRPTIB-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin) using myelin basic protein as substrate measured after 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 631.66, ALogP 5.93, HBA 6, HBD 3, PSA 119.56, QED 0.22
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)Cc1cccc(O[C@H]2CCc3cc(-c4cnc(Nc5ccccc5)nc4)ccc32)c1
InChIKey: UYNOASONHKFIGV-CONSDPRKSA-N
Target: GDNF family receptor alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00451
Assay: Inhibition of GFRalpha2 (unknown origin)
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 587.68, ALogP 4.69, HBA 7, HBD 4, PSA 133.92, QED 0.18
Compound (SMILES): COc1cc(C2=C(c3cn(CCCn4cncc4C)c4ccccc34)C(=O)NC2=O)ccc1OCCCCN1CCOCC1
InChIKey: LDRICUHIKGPXCL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin)
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 597.72, ALogP 4.3, HBA 9, HBD 1, PSA 99.85, QED 0.18
Compound (SMILES): N#Cc1cc(-c2ccc(C(=O)O)cc2)c2occc2c1
InChIKey: AQEJVMNRRSANFM-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin) by absorbance based assay
Measurement: IC50 = 598 nM (pChEMBL 6.21999979019165)
Descriptors: MW 263.25, ALogP 3.67, HBA 3, HBD 1, PSA 74.23, QED 0.77
Compound (SMILES): CC(=O)O.O=C(CCCCCN1C(=O)[C@@H]2CCCN2Cc2ccccc21)NO
InChIKey: MJUHZHGDWPHUEQ-NTISSMGPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal His6/Flag-tagged recombinant human full length HDAC1 using Boc-Lys (Ac)-AMC as substrate incubated for 120 mins by fluorescence analysis
Measurement: IC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 331.42, ALogP 2.06, HBA 4, HBD 2, PSA 72.88, QED 0.48
Compound (SMILES): Cc1cncn1CCCn1cc(C2=C(c3ccc(OCCCCN4CCCCC4)cc3)C(=O)NC2=O)c2ccccc21
InChIKey: LVDBFFMFRUXAKZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin)
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 565.72, ALogP 5.45, HBA 7, HBD 1, PSA 81.39, QED 0.18
Compound (SMILES): C[C@H]1CCN(c2nc(N3CCOCC3)cc(=O)[nH]2)[C@@H]1Cc1ccccc1
InChIKey: OVFIHIWNXSZYOH-DOTOQJQBSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Binding affinity to Vps34 (unknown origin) assessed as inhibition constant
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 354.45, ALogP 2.06, HBA 5, HBD 1, PSA 61.46, QED 0.91
Compound (SMILES): N#CC1(CNc2cccc(-c3cc(Nc4cnn(CCCCCCC(=O)Nc5ccccc5N)c4)ncc3Cl)n2)CCOCC1
InChIKey: CLXYQSBJIUDDFW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 4999 nM (pChEMBL 5.300000190734863)
Descriptors: MW 628.18, ALogP 6.64, HBA 10, HBD 4, PSA 155.8, QED 0.09
Compound (SMILES): O=C(O)[C@@H]1[C@H](C(=O)n2ccc3ccccc32)[C@H]2CC[C@@H]1O2
InChIKey: KZVHQCVKMCBKRP-RQJABVFESA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Inhibition of MBP-tagged PP1 (16 to 330 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using pNPP as substrate incubated for 30 mins
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 285.3, ALogP 2.16, HBA 4, HBD 1, PSA 68.53, QED 0.92
Compound (SMILES): c1ccc2c(CN3CCC[C@@H]3COc3ccc4c(c3)OCO4)cccc2c1
InChIKey: KCBQWGSKNSSEAF-LJQANCHMSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as substrate hydrolysis using 7-amino-4-methyl2H-1-benzopyran-2-one-5Z,8Z,11Z,14Z-eicosatetraenamide as substrate by measuring fluorescence emissions
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 361.44, ALogP 4.61, HBA 4, HBD 0, PSA 30.93, QED 0.66
Compound (SMILES): Cc1cncn1CCCn1cc(C2=C(c3ccc([N+](=O)[O-])cc3)C(=O)NC2=O)c2ccccc21
InChIKey: PISPFABUUQXAQR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin)
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 455.47, ALogP 3.71, HBA 7, HBD 1, PSA 112.06, QED 0.26
Compound (SMILES): CNS(=O)(=O)Nc1cccc(Cn2cnc3c(F)c(Nc4ccc(C5CC5)cc4F)c(C(=O)NOCCO)cc32)c1
InChIKey: QJIMCCPZACTFFG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 586.62, ALogP 3.51, HBA 8, HBD 5, PSA 146.61, QED 0.13
Compound (SMILES): COc1cc(F)ccc1-c1cc(Nc2ccc(NC(=O)CCCCCCC(=O)NO)cc2)ncc1F
InChIKey: FOKOZXITMRFJDN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 483.5 nM (pChEMBL 6.320000171661377)
Descriptors: MW 498.53, ALogP 5.56, HBA 6, HBD 4, PSA 112.58, QED 0.15
Compound (SMILES): COc1ccc(-c2ccn3nc(NC(=O)NCCOc4cccnc4)cc3c2)cc1OC
InChIKey: RFIVDWZOZZKRLA-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) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 38.6 nM (pChEMBL 7.409999847412109)
Descriptors: MW 433.47, ALogP 3.61, HBA 7, HBD 2, PSA 99.01, QED 0.41
Compound (SMILES): O=[N+]([O-])c1cccc(OC[C@H]2CCCN2Cc2cccc3ccccc23)c1
InChIKey: VZIZAGVSOGTKQQ-HXUWFJFHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE assessed as residual enzyme activity using butyrylthiocholine iodide as substrate by Ellman's colorimetric assay
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 362.43, ALogP 4.79, HBA 4, HBD 0, PSA 55.61, QED 0.47
Compound (SMILES): Cc1cccc(C2=C(c3cn(CCCn4cncc4C)c4ccccc34)C(=O)NC2=O)c1
InChIKey: DCYZEDKZSRTIDC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin)
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 424.5, ALogP 4.11, HBA 5, HBD 1, PSA 68.92, QED 0.47
Compound (SMILES): CCN(c1cc(-c2ccc([C@@H]3C[C@H]3NCc3ccccc3OC)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: XVUWPCXKRZFNGP-PUDHBBIYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of recombinant EZH2 (unknown origin) using SAM and H3 peptide as substrate incubated for 60 mins by MTase-Glo reagent analysis
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 648.85, ALogP 6.56, HBA 6, HBD 3, PSA 95.69, QED 0.16
Compound (SMILES): CC(C)(O)c1ccc2cc(C(=O)N3CCCc4cnc(N)c(F)c4C3)[nH]c2c1
InChIKey: GKQSKUWMVJZQIF-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of proMMP-2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.44, ALogP 3.1, HBA 4, HBD 3, PSA 95.24, QED 0.63
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(Nc2ncc(Cl)c(OC3CCCCC3)n2)cc1)NO
InChIKey: OOKJDHZZKFMPMK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 727.7 nM (pChEMBL 6.139999866485596)
Descriptors: MW 490, ALogP 5.37, HBA 7, HBD 4, PSA 125.47, QED 0.18
Compound (SMILES): CCOCCNC(=O)Nc1cc2nc(-c3cnc(OC)c(OC)c3)ccn2n1
InChIKey: HTSSZLURDMBMPC-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) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 386.41, ALogP 1.97, HBA 8, HBD 2, PSA 111.9, QED 0.57
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(OCCCOc2ccc3c(OCCn4nc(-c5cn[nH]c5)ccc4=O)ccnc3c2)cn1
InChIKey: SHDSJLJOOCLKPW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by mobility shift assay
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 618.65, ALogP 4.34, HBA 11, HBD 3, PSA 172.16, QED 0.12
Compound (SMILES): NC(=O)Cc1cccc(O[C@H]2CCc3cc(-c4cnc(Nc5ccccc5)nc4)ccc32)c1
InChIKey: RLENCXFYIROBON-VWLOTQADSA-N
Target: GDNF family receptor alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00451
Assay: Inhibition of GFRalpha2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.52, ALogP 4.98, HBA 5, HBD 2, PSA 90.13, QED 0.43
Compound (SMILES): COc1cc(F)ccc1-c1cc(Nc2cnn(CCCCCCC(=O)NO)c2)ncc1F
InChIKey: RCASSTFEWXEOHP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 1187 nM (pChEMBL 5.929999828338623)
Descriptors: MW 445.47, ALogP 4.43, HBA 7, HBD 3, PSA 101.3, QED 0.23
Compound (SMILES): CCO[C@H]1O[C@@H]2CC=C3CCN(C)[C@H]3[C@@H]2c2cc(OC)c(O)cc21
InChIKey: JGPAYRXJLAYVKL-OWYHZJEWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition measured after 2 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.41, ALogP 2.95, HBA 5, HBD 1, PSA 51.16, QED 0.86
Compound (SMILES): CNC(=O)C(Cc1cn(-c2ccc(-c3ccc(C#N)cc3)cc2)nn1)NC(=O)C1(c2ccccc2C#N)CC1
InChIKey: BAYNEOHPBDBQNS-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of His-tagged PIN1 (unknown origin) TAMRA labelled Bth-D-pThr-Pip-L-2Nal as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 515.58, ALogP 3.18, HBA 7, HBD 2, PSA 136.49, QED 0.37
Compound (SMILES): COc1ccc(-c2ccn3nc(NC(=O)NCCOc4cccnc4)cc3c2)cn1
InChIKey: NTUSRUVCAKSWKO-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) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 146.9 nM (pChEMBL 6.829999923706055)
Descriptors: MW 404.43, ALogP 3, HBA 7, HBD 2, PSA 102.67, QED 0.46
Compound (SMILES): CCOC(=O)CN1C(=O)C(=O)N(Cc2cccs2)C1=O
InChIKey: NXSCFWAYCVAKKU-UHFFFAOYSA-N
Target: Pyruvate carboxylase (SINGLE PROTEIN), Staphylococcus aureus (strain Mu50 / ATCC 700699)
UniProt: A0A0H3JRU9
Assay: Non-competitive inhibition of Staphylococcus aureus pyruvate carboxylase assessed as inhibition constant pretreated with ATP followed by pyruvate, HCO3- and NADH addition by steady state kinetic analysis
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 296.3, ALogP 0.6, HBA 6, HBD 0, PSA 83.99, QED 0.45
Compound (SMILES): CC(C)NC(=O)c1cc(-c2ccc(NC(=O)Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)cc2)nc2cccnc12
InChIKey: HJOOIINTUAAAQD-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin) using myelin basic protein as substrate measured after 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: IC50 = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 577.61, ALogP 5.51, HBA 6, HBD 4, PSA 111.28, QED 0.24
Compound (SMILES): CC(=O)N1CCCC(N2C(=O)c3cccc(N)c3C2=O)C1
InChIKey: XHZUWHZXFWRNOU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]DTG from sigma-1 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 287.32, ALogP 0.88, HBA 4, HBD 1, PSA 83.71, QED 0.61
Compound (SMILES): O=S(=O)(c1ccccc1)n1cccc1-c1cccc(N2CCNCC2)c1
InChIKey: QRMJZHWKWUHPFF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor extracted from HEK293 cell membrane by microbeta plate reader analysis
Measurement: Ki = 2473 nM (pChEMBL 5.610000133514404)
Descriptors: MW 367.47, ALogP 2.8, HBA 5, HBD 1, PSA 54.34, QED 0.77
Compound (SMILES): COc1cc(F)ccc1-c1cc(Nc2cnn(CCCCCC(=O)NO)c2)ncc1F
InChIKey: LLHGACFYBCCFIW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 2891 nM (pChEMBL 5.539999961853027)
Descriptors: MW 431.44, ALogP 4.04, HBA 7, HBD 3, PSA 101.3, QED 0.25
Compound (SMILES): C=C(C)c1cn(-c2c(F)cccc2Cl)c(=O)c2cc(F)c(-n3nc(CO)n(CC)c3=O)nc12
InChIKey: CKHGAJNZLMFKSM-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In Vitro Assay: DHODH Enzymatic Assay: The following assay is referred to herein as the DHODH Enzymatic Assay. To detect DHODH enzyme activities, dichloroindophenol (DCIP) is added as the final electron acceptor in the assay. DCIP can accept electrons from the reduced coenzyme Q generated in the assay, or from dihydroorotate (DHO) via FMN by binding presumably to the ubiquinone pocket. DCIP solutions are blue, with an intense absorbance around 600 nm, but becomes colorless upon reduction (J. Biol. Chem. (1986) 261, 11386). The assay buffer contained 50 nM HEPES, pH 7.5, 150 mM NaCl, 0.5 mM EDTA, and 0.1% Triton X-100 in MilliQ water. Substrate consisting of 20 mM DHO, 5 mM CoQ6, and 1 mM DCIP in assay buffer, initiates the reaction. The assay is run in end-point mode by quenching the reaction with the potent DHODH inhibitor brequinar. Absorbance measurements were obtained using the BMG Phera Star plate-reading spectrophotomer. Purified human DHODH was purchased from Proteros (cat. No. PR-0044). Chemicals were purchased from Sigma-Aldrich, Teknova, and Avanti Polar Lipids. Liquid handling was performed using Labcyte Echo and Formulatrix Tempest.
Measurement: IC50 = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 473.87, ALogP 3.21, HBA 8, HBD 1, PSA 94.94, QED 0.48
Compound (SMILES): c1ccc(CN2CCC[C@@H]2COc2ccc3c(c2)OCO3)cc1
InChIKey: DZQBXLNMNOKHNS-MRXNPFEDSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE assessed as residual enzyme activity using butyrylthiocholine iodide as substrate by Ellman's colorimetric assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 311.38, ALogP 3.46, HBA 4, HBD 0, PSA 30.93, QED 0.85
Compound (SMILES): CNC(=O)C(Cc1cn(-c2ccc(-c3ccc(N4CCN(C)CC4)cc3)cc2)nn1)NC(=O)C1(c2ccccc2)CC1
InChIKey: HSTUBFKESJYWEQ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of His-tagged PIN1 (unknown origin) TAMRA labelled Bth-D-pThr-Pip-L-2Nal as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 = 17850 nM (pChEMBL 4.75)
Descriptors: MW 563.71, ALogP 3.19, HBA 7, HBD 2, PSA 95.39, QED 0.32
Compound (SMILES): O=c1n(CCCN2C3CCC2CC(COc2ccccc2F)C3)nc2ccccn12
InChIKey: HSJXZGNKLYGVOL-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 (unknown origin)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 410.49, ALogP 3.35, HBA 6, HBD 0, PSA 51.77, QED 0.6
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(-n3nc(Cn4ccnc4)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
InChIKey: VUSGFMNSMCRUNS-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at full length GST-tagged human THR-beta LBD incubated for 1 hr in presence of fluorescein labeled SRC2-2 peptide by Lanthascreen TR-FRET assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 490.31, ALogP 2.47, HBA 9, HBD 2, PSA 140.55, QED 0.42
Compound (SMILES): O=C(CCCC(=O)Nc1ccc(Nc2ncc(Cl)c(OC3CCCCC3)n2)cc1)NO
InChIKey: KVCNBRWJCDZYGU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 447.92, ALogP 4.2, HBA 7, HBD 4, PSA 125.47, QED 0.33
Compound (SMILES): COCCn1cc(-c2c(N)nn3ccc(-c4cnc(OC)c(OC)c4)nc23)cn1
InChIKey: WBYSXNKZTPYYPM-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) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 395.42, ALogP 1.9, HBA 10, HBD 1, PSA 114.61, QED 0.5
Compound (SMILES): O=C(NCCOc1cccnc1)Nc1cc2cc(-c3cnc4c(c3)OCCO4)ccn2n1
InChIKey: KDNNRCYXZQIVFJ-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) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 929 nM (pChEMBL 6.03000020980835)
Descriptors: MW 432.44, ALogP 2.76, HBA 8, HBD 2, PSA 111.9, QED 0.45
Compound (SMILES): Cn1nccc1-c1cc2c(Nc3ccc4scnc4c3)ncnc2s1
InChIKey: YRISMJRWKPIHAX-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2 in C14-Tri-LAN-Gly stimulated NOD1 in human THP-1 cells expressing luciaTM NF-kappaB assessed as reduction in NF-Kappa B activation measured after 24 hrs by QUANTI-Luc reagent based luminescence assay
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 364.46, ALogP 4.45, HBA 8, HBD 1, PSA 68.52, QED 0.51
Compound (SMILES): CNS(=O)(=O)Nc1cccc(Cn2cnc3c(F)c(Nc4ccc(C5CC5)cc4F)c(C(=O)NOCCO)cc32)c1F
InChIKey: JCXPHRMHSHOXCA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 604.61, ALogP 3.65, HBA 8, HBD 5, PSA 146.61, QED 0.12
Compound (SMILES): Cn1ccnc1C(=O)c1ccc(NC(=O)CC(C(=O)O)c2ccc(Cl)cc2)cc1
InChIKey: SPMXUMIQVXENIP-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human LDH-B incubated for 10 mins in presence of NADPH by fluorescence based reader assay
Measurement: IC50 = 58360 nM (pChEMBL 4.230000019073486)
Descriptors: MW 411.85, ALogP 3.5, HBA 5, HBD 2, PSA 101.29, QED 0.58
Compound (SMILES): Cc1cncn1CCCn1cc(C2=C(c3ccccc3[N+](=O)[O-])C(=O)NC2=O)c2ccccc21
InChIKey: QPOOGJYROGPUNI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 455.47, ALogP 3.71, HBA 7, HBD 1, PSA 112.06, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2ccc3c(c2)no[n+]3[O-])cc1
InChIKey: FVNTWJRDUQPKQR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 334.31, ALogP 0.36, HBA 6, HBD 2, PSA 142.23, QED 0.66
Compound (SMILES): O=c1cc(N2CCOCC2)cc(N2C[C@@H]3C[C@@H]3[C@H]2Cc2ccccc2)[nH]1
InChIKey: FZLLSBHPQYLGLH-YTQUADARSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Binding affinity to Vps34 (unknown origin) assessed as inhibition constant
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 351.45, ALogP 2.28, HBA 4, HBD 1, PSA 48.57, QED 0.92
Compound (SMILES): O=c1n(CC(O)CN2C3CCC2CC(OCc2ccccc2F)C3)nc2ccccn12
InChIKey: NEPOIVBXUFRQKA-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 (unknown origin)
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 426.49, ALogP 2.21, HBA 7, HBD 1, PSA 72, QED 0.63
Compound (SMILES): COc1ccc(C(CC(=O)Nc2ccc(C(=O)c3nccn3C)cc2)C(=O)O)cc1
InChIKey: KPROUCABUUXKHH-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human LDH-B incubated for 10 mins in presence of NADPH by fluorescence based reader assay
Measurement: IC50 = 42240 nM (pChEMBL 4.369999885559082)
Descriptors: MW 407.43, ALogP 2.86, HBA 6, HBD 2, PSA 110.52, QED 0.56
Compound (SMILES): Cc1cncn1CCCn1cc(C2=C(c3ccc(F)cc3)C(=O)NC2=O)c2ccccc21
InChIKey: LHPSYTCDVSJJKR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin)
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 428.47, ALogP 3.94, HBA 5, HBD 1, PSA 68.92, QED 0.47
Compound (SMILES): CCc1nc(N)nc(N)c1OCCCCOc1ccc(-c2ccccc2)cc1.Cl
InChIKey: JZCYZSOFPGHTDL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR expressed in Escherichia coli BL21(DE3) pLysS cells assessed as inhibition constant using DHF as substrate measured for 80 sec in presence of NADPH
Measurement: Ki = 13.16 nM (pChEMBL 7.880000114440918)
Descriptors: MW 378.48, ALogP 4.11, HBA 6, HBD 2, PSA 96.28, QED 0.54
Compound (SMILES): Cc1c(NC(=O)c2ccc(CNC(CO)(CO)CO)cn2)cccc1-c1ccc2c(c1)OCCN2C
InChIKey: AFMRFNNQSAFXFK-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 492.58, ALogP 1.94, HBA 8, HBD 5, PSA 127.18, QED 0.31
Compound (SMILES): CNC(=O)/C(=C\c1cn(-c2ccc(-c3ccc(C#N)cc3)cc2)nn1)NC(=O)C1(c2ccccc2C)CC1
InChIKey: IDZQTLQFQJRLJK-WPWMEQJKSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of His-tagged PIN1 (unknown origin) TAMRA labelled Bth-D-pThr-Pip-L-2Nal as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 502.58, ALogP 4.05, HBA 6, HBD 2, PSA 112.7, QED 0.37
Compound (SMILES): NC(=O)[C@H](NC(=O)Cc1cccc(O[C@H]2CCc3cc(-c4ncc(Nc5ccccc5)cn4)ccc32)c1)C1CCCCC1
InChIKey: XKXPQPXJZUDSOG-CQTOTRCISA-N
Target: GDNF family receptor alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00451
Assay: Inhibition of GFRalpha2 (unknown origin)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 575.71, ALogP 6.05, HBA 6, HBD 3, PSA 119.23, QED 0.21
Compound (SMILES): O=C(NCCOc1ccc2oc(=O)ccc2c1)c1ccc2c(c1)no[n+]2[O-]
InChIKey: FWYNAXQQSCXUKQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 367.32, ALogP 1.38, HBA 7, HBD 1, PSA 121.51, QED 0.32
Compound (SMILES): CCCNNC(=O)CCCCCCn1cc(Nc2ncc(Cl)c(-c3cnc4ccccn34)n2)cn1
InChIKey: WGBTUGLOTTWDJI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 346.9 nM (pChEMBL 6.460000038146973)
Descriptors: MW 496.02, ALogP 4.37, HBA 9, HBD 3, PSA 114.06, QED 0.19
Compound (SMILES): CNCc1nn(-c2cc(Cl)c(Oc3cc(C(C)C)c(=O)[nH]n3)c(Cl)c2)c(=O)[nH]c1=O
InChIKey: CTAYVMAPDOPBMP-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at full length GST-tagged human THR-beta LBD incubated for 1 hr in presence of fluorescein labeled SRC2-2 peptide by Lanthascreen TR-FRET assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 453.29, ALogP 1.95, HBA 8, HBD 3, PSA 134.76, QED 0.52
Compound (SMILES): C#CCOc1cccc(-c2cc(/C=C/c3ccccc3)ncn2)c1
InChIKey: SQKZJSCSXOHRTC-VAWYXSNFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 30 min by DTNB reagent based Ellman's method
Measurement: IC50 = 9016 nM (pChEMBL 5.039999961853027)
Descriptors: MW 312.37, ALogP 4.33, HBA 3, HBD 0, PSA 35.01, QED 0.66
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)OC
InChIKey: WYLPVCJRNBDBDV-SANMLTNESA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 preincubated for 15 mins followed by H3K9Ac (KQTARK(Ac)STGGWW) peptide addition and measured after 10 mins
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 520.78, ALogP 7.24, HBA 5, HBD 2, PSA 76.66, QED 0.1
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCCc4c[nH]c5ccc(Cl)cc45)CC3)cccc21
InChIKey: XUVAGSBCUVZYBU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of human SERT extracted from HEK293 cell membrane assessed as inhibition of 5-HT reuptake incubated for 5 mins by fluorescent based microbeta2 scintillation counter analysis
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 533.1, ALogP 5.77, HBA 5, HBD 1, PSA 61.34, QED 0.29
Compound (SMILES): O=S(=O)(c1ccccc1)c1c[nH]c2c(C3CCN(CCc4c[nH]c5ccc(F)cc45)CC3)cccc12
InChIKey: LYUYECMQLHJEJD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells measured for 30 mins by electrophysiological automated patch clamp assay
Measurement: IC50 = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 501.63, ALogP 6.04, HBA 3, HBD 2, PSA 68.96, QED 0.3
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCc4c[nH]c5ccc(F)cc45)CC3)cccc21
InChIKey: HBDDSEVUUAKPMY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of human SERT extracted from HEK293 cell membrane assessed as inhibition of 5-HT reuptake incubated for 5 mins by fluorescent based microbeta2 scintillation counter analysis
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 502.62, ALogP 4.86, HBA 5, HBD 1, PSA 61.34, QED 0.36
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(Cc5ccccc5)coc4c3)cc2)CC1
InChIKey: KGCSMEVSSKPBDK-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of human ALK3 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 383.5, ALogP 4.84, HBA 4, HBD 0, PSA 32.51, QED 0.5
Compound (SMILES): CC(C)(C(=O)NCCSc1ccccc1C(F)(F)F)P(=O)(c1ccc(C(F)(F)F)cn1)c1ccc(C(F)(F)F)cn1
InChIKey: YZQNSGLJZOYKHY-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A6G7
Assay: Binding affinity to His-tagged recombinant Escherichia coli ClpP extracted from Escherichia coli SG1146(DE3) using casein as substrate assessed as apparent dissociation constant incubated upto 120 mins by SDS-PAGE analysis
Measurement: Kd = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 629.49, ALogP 6.53, HBA 5, HBD 1, PSA 71.95, QED 0.13
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)C(=O)N[C@H](COCc1ccccc1)Cc1ccccc1)C(C)C
InChIKey: LXWDSHFLPIJHPM-SCHFLRGYSA-N
Target: Presenilin-associated rhomboid-like protein, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H300
Assay: Inhibition of tetracycline-inducible FLAG-tagged human PARL stably transfected in HEK293T harboring FITR/PARL KO
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 813.01, ALogP 2.93, HBA 8, HBD 6, PSA 200.9, QED 0.08
Compound (SMILES): CC(=O)Nc1cc(-c2cn(C)c(=O)c3cc(CN4CCN(S(C)(=O)=O)C[C@H]4C)oc23)ccn1
InChIKey: MCTBSAVNHXJNFR-CQSZACIVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin)
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 473.56, ALogP 1.62, HBA 8, HBD 1, PSA 117.75, QED 0.6
Compound (SMILES): COc1cc(F)ccc1-c1cc(Nc2ccc(NC(=O)CCCCCCC(=O)Nc3ccccc3N)cc2)ncc1F
InChIKey: VTKYIOVWBAZBHC-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 8661 nM (pChEMBL 5.059999942779541)
Descriptors: MW 573.64, ALogP 7.28, HBA 6, HBD 4, PSA 118.37, QED 0.1
Compound (SMILES): O=c1ccc2ccc(OC[C@@H]3CCCN3Cc3cccc4ccccc34)cc2o1
InChIKey: BTJWOOACVZLWTR-NRFANRHFSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as substrate hydrolysis using 7-amino-4-methyl2H-1-benzopyran-2-one-5Z,8Z,11Z,14Z-eicosatetraenamide as substrate by measuring fluorescence emissions
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 385.46, ALogP 4.99, HBA 4, HBD 0, PSA 42.68, QED 0.45
Compound (SMILES): CCOc1cc(-c2ccn3nc(NC(=O)NCCOc4cccnc4)cc3c2)cnc1OC
InChIKey: AXOXOIYBVUEPFR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 448.48, ALogP 3.4, HBA 8, HBD 2, PSA 111.9, QED 0.38
Compound (SMILES): O=C(N[C@H](C(=O)O)c1ccccc1)c1ncccc1/N=N/c1c(O)ccc2ccccc12
InChIKey: SYTDKDNZPVIALG-IJOGZLALSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of SIRT2 (unknown origin) activity
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 426.43, ALogP 4.91, HBA 6, HBD 3, PSA 124.24, QED 0.38
Compound (SMILES): c1ncc(-c2cc3c(Nc4ccc5scnc5c4)ncnc3s2)cn1
InChIKey: RPNWWCNOVVPURT-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2 in MDP stimulated NOD2 in human THP-1 cells expressing luciaTM NF-kappaB assessed as reduction in NF-Kappa B activation measured after 24 hrs by QUANTI-Luc reagent based luminescence assay
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 362.44, ALogP 4.5, HBA 8, HBD 1, PSA 76.48, QED 0.51
Compound (SMILES): CN1CN2CC[C@]34c5c6ccc(O)c5OC3C(=O)CC[C@]24C1C6
InChIKey: PJZRENNYRRIIGI-GGXGYQBMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human KOR extracted from HEK293 cell membrane assessed as inhibition constant
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 312.37, ALogP 1.03, HBA 5, HBD 1, PSA 53.01, QED 0.78
Compound (SMILES): CNC(=O)[C@H](NC(=O)Cc1cccc(O[C@H]2CCc3cc(-c4cncnc4)ccc32)c1)C1CCCCC1
InChIKey: LEXYTVMWZODGDM-LMSSTIIKSA-N
Target: GDNF family receptor alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60609
Assay: Inhibition of GFRalpha3 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 498.63, ALogP 4.56, HBA 5, HBD 2, PSA 93.21, QED 0.47
Compound (SMILES): CCOC(=O)c1cc(Cl)cc(NC(=O)c2sc(Cl)cc2S(=O)(=O)N(C)c2ccc(OCC)c(OC)c2)c1
InChIKey: CSWGQEHEYAADCX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GST tagged LXRbeta (unknown origin) using SRC1 as coactivator peptide incubated for 1 hr by coactivator recruitment based TR-FRET assay
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 587.5, ALogP 5.72, HBA 8, HBD 1, PSA 111.24, QED 0.3
Compound (SMILES): Cc1c(C(=O)NS(=O)(=O)C2CC2)cc(-c2ccc(Cl)cc2)c2cc[nH]c12
InChIKey: ANQYGKVLKNBYFQ-UHFFFAOYSA-N
Target: Aurora kinase A/Targeting protein for Xklp2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9ULW0
Assay: Inhibition of Aurora A-TPX2 protein-protein interaction in human HeLa cells assessed as mislocalization of aurora A by measuring displacement from spindle incubated for 2 hrs by Hoechst/DAPI staining based imaging analysis
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 388.88, ALogP 4.02, HBA 3, HBD 2, PSA 79.03, QED 0.71