lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)C(CC(=O)Nc1ccc(Cl)nn1)c1ccc(C(F)(F)F)cc1
InChIKey: CGBCDHFBJDTPBI-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A incubated for 10 mins in presence of NADPH by fluorescence based reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.75, ALogP 3.43, HBA 5, HBD 1, PSA 81.18, QED 0.79
Compound (SMILES): COc1cc(-c2ccn3nc(N)c(-c4cnn(C(F)F)c4)c3n2)cnc1OC
InChIKey: WBXCWNMTBOZTBG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 387.35, ALogP 2.65, HBA 9, HBD 1, PSA 105.38, QED 0.56
Compound (SMILES): O=C(CC(C(=O)O)c1ccc(C(F)(F)F)cc1)Nc1ccc(N2CCOCC2)c(Cl)c1
InChIKey: KISKQKPCLFWVLK-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A incubated for 10 mins in presence of NADPH by fluorescence based reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 456.85, ALogP 4.39, HBA 4, HBD 2, PSA 78.87, QED 0.67
Compound (SMILES): COC(=O)[C@@H](NC(=O)c1ccccc1/N=C/c1c(O)ccc2ccccc12)c1ccccc1
InChIKey: PQJNFHXJWWJPDX-ISAGNRBTSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase by enzymatic assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 438.48, ALogP 4.94, HBA 5, HBD 2, PSA 87.99, QED 0.33
Compound (SMILES): CCOC(=O)c1cc(N)cc(NC(=O)c2sc(Cl)cc2S(=O)(=O)N(C)c2ccc(OCC)c(OCC)c2)c1
InChIKey: NFLNVSZPYFMBRJ-UHFFFAOYSA-N
Target: Sterol regulatory element-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36956
Assay: Agonist activity at SREBP1c (unknown origin) stably transfected in human HepG2 cells assessed as increase in luciferase activity by counterscreen luciferase reporter assay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 582.1, ALogP 5.04, HBA 9, HBD 2, PSA 137.26, QED 0.24
Compound (SMILES): O=C1C=C(NS(=O)(=O)c2ccc(C(=O)O)cc2)S/C1=C1\C(=O)Nc2ccc(Br)cc21
InChIKey: PWYQXGPPCVKHLL-MSUUIHNZSA-N
Target: RNA N(6)-adenosine-methyltransferase METTL16 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W50
Assay: Inhibition of METTL16 (unknown origin)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 507.34, ALogP 2.95, HBA 6, HBD 3, PSA 129.64, QED 0.54
Compound (SMILES): CCCCCNC(=O)NC1CCOC1=O
InChIKey: IRQPCZNIJHWXNK-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Inhibition of PqsR-mediated quorum sensing system in Pseudomonas aeruginosa PAO1 assessed as inhibition of pyocyanin production incubated for 24 hrs by absorbance based assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 214.26, ALogP 0.79, HBA 3, HBD 2, PSA 67.43, QED 0.52
Compound (SMILES): O=c1c2c(n3ccnc3n1Cc1ccc(F)cc1)CCN(Cc1cccc(Cl)c1)C2
InChIKey: JYDIGUOPCVMAMV-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Activation of human recombinant his-sumo tagged ClpP expressed in Escherichia coli BL21 (DE3) using FITC-casein as substrate preincubated for 30 mins followed by substrate addition and measured every 60 secs for 30 mins by fluorescence based microplate reader analysis
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 422.89, ALogP 3.9, HBA 5, HBD 0, PSA 42.54, QED 0.5
Compound (SMILES): Cc1n[nH]c(C)c1-c1cc(Cl)c(Nc2ccccc2C(=O)NO)c(Cl)c1
InChIKey: UMQKDDMRCQAIGA-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 391.26, ALogP 4.86, HBA 4, HBD 4, PSA 90.04, QED 0.38
Compound (SMILES): CNc1cc(F)cc2cc(C(=O)N3CCc4ccc(C(=O)NCCN5CCCC5)cc4C3)[nH]c12
InChIKey: SHSGTGRKJIEGSX-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of proMMP-9 (unknown origin)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 463.56, ALogP 3.37, HBA 4, HBD 3, PSA 80.47, QED 0.52
Compound (SMILES): CCCNNC(=O)c1ccc(Cn2cc(Nc3ncc(Cl)c(-c4cnc5ccc(-c6ccccc6)cn45)n3)cn2)cc1
InChIKey: HWLVWBSFCUDEEE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs in presence of ATP by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 578.08, ALogP 5.74, HBA 9, HBD 3, PSA 114.06, QED 0.14
Compound (SMILES): O=C(OCc1cn(-c2ccc(Oc3ccccc3)cc2)nn1)c1ccccc1
InChIKey: CEQCHYMVNARBTQ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) aggregation incubated for 48 hrs by ThioflavinT staining based fluorescence assay
Measurement: IC50 = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 371.4, ALogP 4.42, HBA 6, HBD 0, PSA 66.24, QED 0.47
Compound (SMILES): CCN(c1cc(-c2ccc([C@@H]3C[C@H]3NC3CCCCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: PTKSEXYMHGXYKJ-QWOOXDRHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 using Histone H3 as fluorometric substrate incubated for 30 mins by HRP based plate reader assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 610.84, ALogP 6.68, HBA 5, HBD 3, PSA 86.46, QED 0.24
Compound (SMILES): O=c1c2c(n3ccnc3n1Cc1ccc(F)cc1F)CCN(Cc1ccccc1)C2
InChIKey: OPWJXWKKAVIIQL-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Activation of human recombinant his-sumo tagged ClpP expressed in Escherichia coli BL21 (DE3) using FITC-casein as substrate preincubated for 30 mins followed by substrate addition and measured every 60 secs for 30 mins by fluorescence based microplate reader analysis
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 406.44, ALogP 3.38, HBA 5, HBD 0, PSA 42.54, QED 0.52
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@@H]7O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8OC(=O)CC(C)(O)CC(=O)OC[C@@]7(C)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
InChIKey: KDLDEZGLVXPNOJ-GVCHXLJZSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 expressed in HEK293T cells assessed as intracellular calcium influx measured for 30 mins by Fluo-4 AM dye based fluorescence analysis
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 1319.45
Compound (SMILES): O=C(CC(C(=O)O)c1ccc(C(F)(F)F)cc1)Nc1ccc(-c2cccs2)cc1
InChIKey: BRAMTTDPNOLRGM-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A incubated for 10 mins in presence of NADPH by fluorescence based reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.42, ALogP 5.63, HBA 3, HBD 2, PSA 66.4, QED 0.54
Compound (SMILES): COc1cc(-c2ccn3nc(NC(=O)NCCOCC4CC4)cc3n2)cnc1OC
InChIKey: RCQPOVDRJDMKAO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 354.7 nM (pChEMBL 6.449999809265137)
Descriptors: MW 412.45, ALogP 2.36, HBA 8, HBD 2, PSA 111.9, QED 0.52
Compound (SMILES): Cc1ccc2c(ccn2Cc2ccccc2-c2cccc3c(CCCOc4cc(C)c(Cl)c(C)c4)c(C(=O)O)n(CCN4CCOCC4)c23)c1
InChIKey: NJFNJZNTBKJMDY-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1 (unknown origin) pre-incubated for 30 mins followed by addition FAM-peptide further incubated for 20 mins by fluorescence polarization-based binding assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 690.28, ALogP 8.93, HBA 6, HBD 1, PSA 68.86, QED 0.13
Compound (SMILES): CNC(=O)c1cc(-c2ccc(NC(=O)Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)cc2)nc2cccnc12
InChIKey: GCOPSAHRXNNVGC-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 = 743.5 nM (pChEMBL 6.130000114440918)
Descriptors: MW 549.56, ALogP 4.73, HBA 6, HBD 4, PSA 111.28, QED 0.29
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(-n3nc(-c4ccccn4)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
InChIKey: UNADITXKEXNMSR-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Agonist activity at full length GST-tagged human THR-alpha 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 487.3, ALogP 3.29, HBA 8, HBD 2, PSA 135.62, QED 0.44
Compound (SMILES): Cn1c(=O)n(C(C)(C)C#N)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIKey: KGAAOKXUCALAPY-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 393.45, ALogP 4.36, HBA 6, HBD 0, PSA 76.5, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(OC(=O)c2ccc3c(c2)no[n+]3[O-])cc1
InChIKey: OGAQHUWITMWHSL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 736 nM (pChEMBL 6.130000114440918)
Descriptors: MW 335.3, ALogP 0.33, HBA 7, HBD 1, PSA 139.43, QED 0.41
Compound (SMILES): COc1cc(C2=C(c3cn(CCCn4cncc4C)c4ccccc34)C(=O)NC2=O)ccc1OCCCc1ccccc1
InChIKey: ADFPXLKMIRXYKN-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin)
Measurement: IC50 = 18150 nM (pChEMBL 4.739999771118164)
Descriptors: MW 574.68, ALogP 5.82, HBA 7, HBD 1, PSA 87.38, QED 0.15
Compound (SMILES): CCN(c1cc(-c2cccc([C@@H]3C[C@H]3NCC3CCOCC3)c2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: XCZJYBMHIQEMJE-QWOOXDRHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 using Histone H3 as fluorometric substrate incubated for 30 mins by HRP based plate reader assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 626.84, ALogP 5.77, HBA 6, HBD 3, PSA 95.69, QED 0.25
Compound (SMILES): CNC(=O)[C@H](NC(=O)Cc1cccc(O[C@H]2CCc3cc(-c4cnc(Nc5cncnc5)nc4)ccc32)c1)C1CCCCC1
InChIKey: YHKVLISWCMUNLE-XDFJSJKPSA-N
Target: GDNF family receptor alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56159
Assay: Inhibition of GFRalpha1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 591.72, ALogP 5.1, HBA 8, HBD 3, PSA 131.02, QED 0.23
Compound (SMILES): CCNC(=O)c1ccc2c(c1)[C@]1(CC[C@H](Oc3ncc(Cl)cc3F)CC1)C(=O)N2
InChIKey: ZGIHWGHLOPAMQX-QCKZDCLWSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) using IP6 as substrate incubated for 30 mins in presence of ATP by ADPGlo enzymatic assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 417.87, ALogP 3.84, HBA 4, HBD 2, PSA 80.32, QED 0.79
Compound (SMILES): COc1cc(-c2ccn3nc(NC(=O)CCCOc4ccccc4)cc3n2)cnc1OC
InChIKey: RLFORPUADGKUMV-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 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 433.47, ALogP 3.61, HBA 8, HBD 1, PSA 99.87, QED 0.4
Compound (SMILES): COc1cc2c(cc1O)CN1C(=O)CC[C@H]1C(=O)N2Cc1cccc(C(=O)NO)c1
InChIKey: FQPMDCHCQVVODY-HNNXBMFYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length HDAC6 using Boc-Lys (Ac)-AMC as substrate incubated for 120 mins by fluorescence analysis
Measurement: IC50 = 296.48 nM (pChEMBL 6.53000020980835)
Descriptors: MW 411.41, ALogP 1.56, HBA 6, HBD 3, PSA 119.41, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)NC2=CC(=O)/C(=C3/C(=O)Nc4ccc(Cl)cc43)S2)cc1
InChIKey: IUGUHVXLDMZQTO-ZCXUNETKSA-N
Target: RNA N(6)-adenosine-methyltransferase METTL16 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W50
Assay: Inhibition of METTL16 (unknown origin)
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 448.91, ALogP 3.15, HBA 6, HBD 2, PSA 101.57, QED 0.7
Compound (SMILES): CCOC(=O)CN1C(=O)C(=O)N(Cc2ccco2)C1=O
InChIKey: ADNACOOOJBUNQV-UHFFFAOYSA-N
Target: Pyruvate carboxylase (SINGLE PROTEIN), Staphylococcus aureus (strain Mu50 / ATCC 700699)
UniProt: A0A0H3JRU9
Assay: Inhibition of Staphylococcus aureus Pyruvate carboxylase using using pyruvate, HCO3-, ATP and NADH as substrate assessed as oxaloacetate formation by measuring NADH oxidation by spectrophotometry based malate dehydrogenase coupled enzyme assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 280.24, ALogP 0.13, HBA 6, HBD 0, PSA 97.13, QED 0.43
Compound (SMILES): COc1cccc(C(=O)Oc2cncc(Br)c2)c1
InChIKey: HSXRBTGQJWXAET-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length SARS CoV-2 MPro expressed in Escherichia coli BL21(DE3) using Boc-Abu-Tle-Leu-Gln-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 308.13, ALogP 3.07, HBA 4, HBD 0, PSA 48.42, QED 0.82
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)n(CCN3CCOCC3)c3c(-c4ccccc4Cn4ccc5c(C)cccc54)cccc23)cc(C)c1Cl
InChIKey: NQAHZDYOJTUBEA-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1 (unknown origin) pre-incubated for 30 mins followed by addition FAM-peptide further incubated for 20 mins by fluorescence polarization-based binding assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 690.28, ALogP 8.93, HBA 6, HBD 1, PSA 68.86, QED 0.13
Compound (SMILES): CN(C)c1ccc2c(-c3ccc(C(=O)N[C@@H](CCCNc4ncc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)s4)C(=O)O)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1
InChIKey: ASPVXSDRHLIGHZ-QNGWXLTQSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Binding affinity to NanoLuc-fused P2Y2R (unknown origin) extracted from 1321N1 cell membrane incubated for 1 hr by NanoBRET assay
Measurement: Kd = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 862.84, ALogP 7.68, HBA 9, HBD 3, PSA 150.84, QED 0.06
Compound (SMILES): O=C(NCc1ccccc1)c1ccc2c(c1)[C@]1(CC[C@H](Oc3ncc(Cl)cc3Cl)CC1)C(=O)N2
InChIKey: RDTBZIJXXZTZEF-VLZXCDOPSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) using IP6 as substrate incubated for 30 mins in presence of ATP by ADPGlo enzymatic assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 496.39, ALogP 5.53, HBA 4, HBD 2, PSA 80.32, QED 0.49
Compound (SMILES): O=C(c1n[nH]c2ccc(F)cc12)N1CCOc2ccncc2C1
InChIKey: SLNRXTFZZCRIDL-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at human AHR stably tranfected in HEK293-T-REx cells co-expressing EGFP assessed as increase in AHR nuclear translocation incubated for 45 mins by Hoechst staining based fluorescence imaging analysis
Measurement: EC50 = 0.279 nM (pChEMBL 9.550000190734863)
Descriptors: MW 312.3, ALogP 2.13, HBA 4, HBD 1, PSA 71.11, QED 0.75
Compound (SMILES): CCN(c1cc(-c2ccc3c(c2)NCC32CCOCC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: CBDYNNAZJYUKEX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 584.76, ALogP 5.38, HBA 6, HBD 3, PSA 95.69, QED 0.35
Compound (SMILES): O=C(N[C@H](C(=O)O)c1ccccc1)c1ccccc1/N=C/c1c(O)ccc2ccccc12
InChIKey: WOGDLDIADVCRFE-RLWVUDJFSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase by enzymatic assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 424.46, ALogP 4.85, HBA 4, HBD 3, PSA 98.99, QED 0.39
Compound (SMILES): COc1ccc2c(ccn2C(=O)[C@H]2[C@@H](C(=O)O)[C@@H]3CC[C@H]2O3)c1
InChIKey: RGSUDXBZYJOSML-BARDWOONSA-N
Target: Tissue factor pathway inhibitor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P48307
Assay: Inhibition of His-tagged PP5 (169 to 499 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using pNPP as substrate incubated for 30 mins
Measurement: IC50 = 40400 nM (pChEMBL 4.389999866485596)
Descriptors: MW 315.33, ALogP 2.17, HBA 5, HBD 1, PSA 77.76, QED 0.94
Compound (SMILES): O=C(COc1ccc(-c2ccccc2F)cc1)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: PERWRJCPTLAWHH-NDEPHWFRSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPC5
Assay: Antagonist activity at GPR34 (unknown origin) by Glosensor cAMP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 499.54, ALogP 5.26, HBA 4, HBD 2, PSA 84.86, QED 0.29
Compound (SMILES): CNC(=O)C(Cc1cn(-c2ccccc2)nn1)NC(=O)C1(c2ccccc2)CC1
InChIKey: MWPZIHNAFGBGBH-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to GST-tagged PIN1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 29780 nM (pChEMBL 4.53000020980835)
Descriptors: MW 389.46, ALogP 1.77, HBA 5, HBD 2, PSA 88.91, QED 0.64
Compound (SMILES): O=C(NO)c1ccc(Cn2cc(Nc3cc(-c4cccc(NCC5CCOCC5)n4)c(Cl)cn3)cn2)cc1
InChIKey: MPWNPOWUISHIER-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs in presence of ATP by FRET assay
Measurement: IC50 = 277.7 nM (pChEMBL 6.559999942779541)
Descriptors: MW 534.02, ALogP 4.74, HBA 9, HBD 4, PSA 126.22, QED 0.18
Compound (SMILES): O=C(O)[C@@H]1[C@H](C(=O)N2CC=CC2)[C@H]2CC[C@@H]1O2
InChIKey: NHHKCLDIMQQWTE-RGOKHQFPSA-N
Target: Tissue factor pathway inhibitor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P48307
Assay: Inhibition of His-tagged PP5 (169 to 499 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using pNPP as substrate incubated for 30 mins
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 237.25, ALogP 0.26, HBA 3, HBD 1, PSA 66.84, QED 0.7
Compound (SMILES): O=S(=O)(c1cccc(N2CCNCC2)c1)n1cccc1-c1cccc(Cl)c1
InChIKey: PZLWJXNUDKIRBI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor extracted from HEK293 cell membrane by microbeta plate reader analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 401.92, ALogP 3.46, HBA 5, HBD 1, PSA 54.34, QED 0.73
Compound (SMILES): O=C(Oc1cncc(Br)c1)c1ccc(OCc2ccccc2)cc1F
InChIKey: AQKOWVUCDCEMOJ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length SARS CoV-2 MPro expressed in Escherichia coli BL21(DE3) using Boc-Abu-Tle-Leu-Gln-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 402.22, ALogP 4.78, HBA 4, HBD 0, PSA 48.42, QED 0.58
Compound (SMILES): COC(=O)CN1C(=O)C(=O)N(c2ccccc2)C1=O
InChIKey: AQWUTRZZDQNUKX-UHFFFAOYSA-N
Target: Pyruvate carboxylase (SINGLE PROTEIN), Staphylococcus aureus (strain Mu50 / ATCC 700699)
UniProt: A0A0H3JRU9
Assay: Inhibition of Staphylococcus aureus Pyruvate carboxylase using using pyruvate, HCO3-, ATP and NADH as substrate assessed as oxaloacetate formation by measuring NADH oxidation by spectrophotometry based malate dehydrogenase coupled enzyme assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 262.22, ALogP 0.15, HBA 5, HBD 0, PSA 83.99, QED 0.44
Compound (SMILES): COc1ccc2ccn(C(=O)[C@H]3[C@@H](C(=O)O)[C@@H]4CC[C@H]3O4)c2c1
InChIKey: IATHKCMFRWBVDC-BARDWOONSA-N
Target: Tissue factor pathway inhibitor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P48307
Assay: Inhibition of His-tagged PP5 (169 to 499 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using pNPP as substrate incubated for 30 mins
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 315.33, ALogP 2.17, HBA 5, HBD 1, PSA 77.76, QED 0.94
Compound (SMILES): CCOC(=O)c1ccccc1Nc1c(Cl)ccc(C)c1Cl
InChIKey: IBAKDKDSSJJCHL-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin)
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 324.21, ALogP 5.22, HBA 3, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): O=C(COc1ccccc1)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: FMRIPDJSNGTFPF-QFIPXVFZSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPC5
Assay: Antagonist activity at GPR34 (unknown origin) by Glosensor cAMP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.45, ALogP 3.46, HBA 4, HBD 2, PSA 84.86, QED 0.54
Compound (SMILES): O=C(NCCOc1cccnc1)Nc1cc2cc(-c3cncc(F)c3)ccn2n1
InChIKey: BTDBHUQZOIPJKE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 3731 nM (pChEMBL 5.429999828338623)
Descriptors: MW 392.39, ALogP 3.13, HBA 6, HBD 2, PSA 93.44, QED 0.49
Compound (SMILES): CN1CCN(CC(=O)Nc2ccc(Nc3nccc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4)n3)cc2)CC1
InChIKey: FVCBNUARMZIDNU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin)
Measurement: IC50 = 33.6 nM (pChEMBL 7.46999979019165)
Descriptors: MW 638.7, ALogP 4.69, HBA 9, HBD 4, PSA 140.82, QED 0.17
Compound (SMILES): O[C@H]1CCc2cc(-c3cnc(Nc4ccccc4)nc3)ccc21
InChIKey: OSDKFSCFVKVKGP-SFHVURJKSA-N
Target: GDNF family receptor alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56159
Assay: Inhibition of GFRalpha1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.37, ALogP 3.87, HBA 4, HBD 2, PSA 58.04, QED 0.77
Compound (SMILES): O=C1CC[C@@]23C4Cc5ccc(O)c6c5[C@@]2(CCN3CN4CCc2ccccc2)C1O6
InChIKey: FORVJMQGTQZRJF-OCGTUMIYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR extracted from HEK293 cell membrane assessed as inhibition constant
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 402.49, ALogP 2.64, HBA 5, HBD 1, PSA 53.01, QED 0.86
Compound (SMILES): O=c1n(CCCN2C3CCC2(F)CC(OCc2ccccc2F)C3)nc2ccccn12
InChIKey: OOXWBXIOJCWXGN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 428.48, ALogP 3.53, HBA 6, HBD 0, PSA 51.77, QED 0.54
Compound (SMILES): O=C(COc1ccc(-c2cccc(Cl)c2)cc1)N[C@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: PGLQPMIYELXADW-MUUNZHRXSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPC5
Assay: Antagonist activity at GPR34 (unknown origin) by Glosensor cAMP assay
Measurement: IC50 = 2975 nM (pChEMBL 5.53000020980835)
Descriptors: MW 515.99, ALogP 5.78, HBA 4, HBD 2, PSA 84.86, QED 0.26
Compound (SMILES): CCN(c1cc(-c2ccc([C@@H]3C[C@H]3NCc3ccccc3F)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: LWVYBAUVCPWKSM-MSEJLTFDSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 using Histone H3 as fluorometric substrate incubated for 30 mins by HRP based plate reader assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 636.81, ALogP 6.69, HBA 5, HBD 3, PSA 86.46, QED 0.17
Compound (SMILES): N#CC1(CNc2cccc(-c3cc(Nc4cnn(CCCCCC(=O)Nc5ccccc5N)c4)ncc3Cl)n2)CCOCC1
InChIKey: JLJMGRNCCZXFDC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs in presence of ATP by FRET assay
Measurement: IC50 = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 614.15, ALogP 6.25, HBA 10, HBD 4, PSA 155.8, QED 0.1
Compound (SMILES): Cn1cncc1-c1cc2c(Nc3ccc4scnc4c3)ncnc2s1
InChIKey: WNIKOSNVZFZGEJ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal poly his-tagged recombinant RIPK2 (8 to 310 residues) (unknown origin) expressed in Sf9 cells preincubated for 15 mins followed by ATP addition and measured after 90 mins mins by by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 364.46, ALogP 4.45, HBA 8, HBD 1, PSA 68.52, QED 0.51
Compound (SMILES): CNC(=O)C(Cc1cn(-c2ccc(-c3cccnc3)cc2)nn1)NC(=O)C1(c2ccccc2)CC1
InChIKey: HMEASBBVEWPHRG-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to GST-tagged PIN1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 21220 nM (pChEMBL 4.670000076293945)
Descriptors: MW 466.55, ALogP 2.83, HBA 6, HBD 2, PSA 101.8, QED 0.42
Compound (SMILES): CCCCc1ccc2nc(NC(=O)c3cccc(OC(F)(F)F)c3)sc2c1
InChIKey: BHMCEFUDXBQYKP-UHFFFAOYSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of PCSK9 transcriptional activity in human HepG2 cells by luciferase reporter based assay
Measurement: IC50 = 60230 nM (pChEMBL 4.21999979019165)
Descriptors: MW 394.42, ALogP 5.79, HBA 4, HBD 1, PSA 51.22, QED 0.58
Compound (SMILES): CC(=O)O.O=C(NO)c1ccc(CN2C(=O)[C@@H]3CCCN3Cc3ccccc32)cc1
InChIKey: NAJRHNQZXOMIFD-FERBBOLQSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length HDAC6 using Boc-Lys (Ac)-AMC as substrate incubated for 120 mins by fluorescence analysis
Measurement: IC50 = 8.97 nM (pChEMBL 8.050000190734863)
Descriptors: MW 351.41, ALogP 2.32, HBA 4, HBD 2, PSA 72.88, QED 0.66
Compound (SMILES): Cc1c2c(nn1C)CSCc1cc(n(C)n1)CSc1cc(c3ccccc3c1)OCCc1c(C(=O)O)n(C)c3c-2c(Cl)ccc13
InChIKey: AUPXGPYMXKOAMH-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of recombinant N-terminal GST-tagged human MCL1 (171-327) expressed in Escherichia coli by fluorescence polarization (FP) assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 658.25, ALogP 7.79, HBA 9, HBD 1, PSA 87.1, QED 0.19
Compound (SMILES): CCN(c1cc(-c2ccc([C@@H]3C[C@H]3N(C(=O)OC(C)(C)C)C3CCCCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: FKZGJMWFQGJAJC-YFXFWNCGSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 using Histone H3 as fluorometric substrate incubated for 30 mins by HRP based plate reader assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 710.96, ALogP 8.33, HBA 6, HBD 2, PSA 103.97, QED 0.22
Compound (SMILES): C[C@H](O)C[C@H]1NC2Cc3ccc(O)c4c3[C@]35CCN1[C@]23CCC(=O)C5O4
InChIKey: KCFRCIJLXFWTJS-QGLRWTMCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR extracted from HEK293 cell membrane assessed as inhibition constant
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 356.42, ALogP 0.82, HBA 6, HBD 3, PSA 82.03, QED 0.73
Compound (SMILES): COc1cccc(OCC(=O)N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)O)c1
InChIKey: HURMIGOWJBMYNH-QHCPKHFHSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPC5
Assay: Antagonist activity at GPR34 (unknown origin) by Glosensor cAMP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.48, ALogP 3.47, HBA 5, HBD 2, PSA 94.09, QED 0.48
Compound (SMILES): CCN(c1cc(-c2ccc3c(c2)N(C)CC32CCOCC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: CSKOHJOYGXMTBX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 598.79, ALogP 5.4, HBA 6, HBD 2, PSA 86.9, QED 0.38
Compound (SMILES): O=C(/C=C/c1ccc(Nc2ncc(Cl)c(OC3CCCCC3)n2)cc1)NO
InChIKey: IKQXGEWMUGGJHS-DHZHZOJOSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs in presence of ATP by FRET assay
Measurement: IC50 = 7886 nM (pChEMBL 5.099999904632568)
Descriptors: MW 388.86, ALogP 4.1, HBA 6, HBD 3, PSA 96.37, QED 0.39
Compound (SMILES): O=C(O)[C@@H]1[C@H](C(=O)n2ccc3cc4c(cc32)OCO4)[C@H]2CC[C@@H]1O2
InChIKey: KAEKJBVURFLRDF-BVIHXZOGSA-N
Target: Tissue factor pathway inhibitor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P48307
Assay: Inhibition of His-tagged PP5 (169 to 499 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using pNPP as substrate incubated for 30 mins
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 329.31, ALogP 1.89, HBA 6, HBD 1, PSA 86.99, QED 0.91
Compound (SMILES): COc1ncc(-c2ccn3nc(NC(=O)NCCOc4cccnc4)cc3c2)cc1OC(C)C
InChIKey: FAELUCQBHSZYDV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 2573 nM (pChEMBL 5.590000152587891)
Descriptors: MW 462.51, ALogP 3.79, HBA 8, HBD 2, PSA 111.9, QED 0.36
Compound (SMILES): CCN1C(=O)C2(CCOCC2)c2ccc(-c3cc(C(=O)NCc4c(C)cc(C)[nH]c4=O)c(C)c(N(CC)C4CCOCC4)c3)cc21
InChIKey: VUDZYKOKJCWDDA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 626.8, ALogP 5.32, HBA 6, HBD 2, PSA 103.97, QED 0.35
Compound (SMILES): O=C1C(=O)N(c2ccccc2)C(=O)N1Cc1ccccc1
InChIKey: KBEGVVQHQUFCGN-UHFFFAOYSA-N
Target: Pyruvate carboxylase (SINGLE PROTEIN), Staphylococcus aureus (strain Mu50 / ATCC 700699)
UniProt: A0A0H3JRU9
Assay: Inhibition of Staphylococcus aureus Pyruvate carboxylase using using pyruvate, HCO3-, ATP and NADH as substrate assessed as oxaloacetate formation by measuring NADH oxidation by spectrophotometry based malate dehydrogenase coupled enzyme assay
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 280.28, ALogP 2.18, HBA 3, HBD 0, PSA 57.69, QED 0.64
Compound (SMILES): CCCCNNC(=O)CCCCCCC(=O)Nc1ccc(Nc2ncc(Cl)c(OC3CCCCC3)n2)cc1
InChIKey: DPPBHDORTPIJEE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs in presence of ATP by FRET assay
Measurement: IC50 = 3178 nM (pChEMBL 5.5)
Descriptors: MW 545.13, ALogP 6.29, HBA 7, HBD 4, PSA 117.27, QED 0.14
Compound (SMILES): COc1ccc(C(=O)NO)cc1OCc1ccc(C(=O)NCCCCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIKey: ARLOQCPNXYNVDU-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of C-terminal His-tagged human recombinant HDAC8
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 699.76, ALogP 3.98, HBA 10, HBD 5, PSA 192.47, QED 0.06
Compound (SMILES): C[C@H]1C[C@@H](C(=O)NC2(C#N)CC2)N(C(=O)c2cc(C(F)(F)F)nn2C)C1
InChIKey: LWDPOONNVBXPDZ-UWVGGRQHSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Binding affinity to human Cathepsin B assessed as inhibition constant
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 369.35, ALogP 1.46, HBA 5, HBD 1, PSA 91.02, QED 0.87
Compound (SMILES): O=C(COc1ccc(-c2ccc(Cl)cc2)cc1)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: ADRYQIAQIIPXMR-NDEPHWFRSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPC5
Assay: Antagonist activity at GPR34 (unknown origin) by Glosensor cAMP assay
Measurement: IC50 = 1568 nM (pChEMBL 5.800000190734863)
Descriptors: MW 515.99, ALogP 5.78, HBA 4, HBD 2, PSA 84.86, QED 0.26
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)c2ccc3c(c2)no[n+]3[O-])c1
InChIKey: ZQYGKEBJXBIMDZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 7660 nM (pChEMBL 5.119999885559082)
Descriptors: MW 334.31, ALogP 0.36, HBA 6, HBD 2, PSA 142.23, QED 0.66
Compound (SMILES): CC(=O)O.O=C(CCCCCCCN1C(=O)[C@@H]2CCCN2Cc2ccccc21)NO
InChIKey: POAZOUYKKZYIJL-FERBBOLQSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length HDAC6 using Boc-Lys (Ac)-AMC as substrate incubated for 120 mins by fluorescence analysis
Measurement: IC50 = 290.76 nM (pChEMBL 6.539999961853027)
Descriptors: MW 359.47, ALogP 2.84, HBA 4, HBD 2, PSA 72.88, QED 0.43
Compound (SMILES): COc1ccc(CN(C)C(=O)c2nn(C)c(COc3ccc(OC)cc3)c2-c2cccc3c(CCCOc4cc(C)c(Cl)c(C)c4)c(C(=O)O)[nH]c23)cc1
InChIKey: IEMBIZDEFGQOSK-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1 (unknown origin) pre-incubated for 30 mins followed by addition FAM-peptide further incubated for 20 mins by fluorescence polarization-based binding assay
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 751.28, ALogP 8.42, HBA 8, HBD 2, PSA 128.14, QED 0.1
Compound (SMILES): COc1cc(-c2ccn3nc(NC(=O)NCCOC(C)C)cc3n2)cnc1OC
InChIKey: CRXLXOVZGMTILX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 400.44, ALogP 2.36, HBA 8, HBD 2, PSA 111.9, QED 0.56
Compound (SMILES): Cc1cc(-c2cnn3c2C(=O)N(c2ccc(Cl)c(Cl)c2)C[C@@H]3C)ccn1
InChIKey: QDQWAQAEMDFATG-LBPRGKRZSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulator activity at human mGluR2 receptor expressed in CHO cell membrane measured by microplate scintillation and luminescence counting based [35S]GTPgammaS binding assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 387.27, ALogP 4.78, HBA 4, HBD 0, PSA 51.02, QED 0.64
Compound (SMILES): COc1cc(-c2cnn3c2C(=O)N(c2ccc(Cl)c(Cl)c2)C[C@@H]3C)ccn1
InChIKey: MTXWIDQJBYAABW-NSHDSACASA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulator activity at human mGluR2 receptor expressed in CHO cell membrane measured by microplate scintillation and luminescence counting based [35S]GTPgammaS binding assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 403.27, ALogP 4.48, HBA 5, HBD 0, PSA 60.25, QED 0.65
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)n(CCN3CCOCC3)c3c(-c4ccccc4Cn4cc(C)c5ccccc54)cccc23)cc(C)c1Cl
InChIKey: JMCVHNMOZCUXFE-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1 (unknown origin) pre-incubated for 30 mins followed by addition FAM-peptide further incubated for 20 mins by fluorescence polarization-based binding assay
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 690.28, ALogP 8.93, HBA 6, HBD 1, PSA 68.86, QED 0.13
Compound (SMILES): O=C(NC1CC1)c1ccc2c(c1)[C@]1(CC[C@H](Oc3ncc(Cl)cc3Cl)CC1)C(=O)N2
InChIKey: AZNOLTMAQMIPJZ-FVUUGDKNSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) using IP6 as substrate incubated for 30 mins in presence of ATP by ADPGlo enzymatic assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 446.33, ALogP 4.49, HBA 4, HBD 2, PSA 80.32, QED 0.73
Compound (SMILES): O=C(NCC[Se][Se]CCNC(=O)/C(Cc1ccsc1)=N/O)/C(Cc1ccsc1)=N/O
InChIKey: BMHBITHYHHPXIC-YHARCJFQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys(Ac)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by microplate reader assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 580.45
Compound (SMILES): CNC(=O)[C@H](NC(=O)Cc1cccc(O[C@@H]2Cc3ccc(-c4cnc(Nc5ccccc5)nc4)cc3C2)c1)C1CCCCC1
InChIKey: MTZFURUMYLKGHC-ZFEZZJPFSA-N
Target: GDNF family receptor alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56159
Assay: Inhibition of GFRalpha1 (unknown origin)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 589.74, ALogP 5.79, HBA 6, HBD 3, PSA 105.24, QED 0.22
Compound (SMILES): O=C(O)CCCNc1ncc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)s1
InChIKey: CNXSYRDJJUUKKB-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Displacement of 2-((5-(7-chloro-2-((3-((2-(5-(3-(5,5-difluoro-7,9-dimethyl-5H-4lambda4,5lambda4-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-3-yl)propanamido)pentanamido)ethyl)amino)-3-oxopropyl)amino)-4H-benzo[5,6]cyclohepta[1,2-d]thiazol-4-yl)-2-oxo-4-thioxo-3,4-dihydropyrimidin-1(2H)-yl)methyl)-N-(1H-tetrazol-5-yl)thiazole-4-carboxamide from NLuc fused P2Y2R (unknown origin) extracted from 1321N1 cell membrane incubated for 1 hr by NanoBRET assay
Measurement: Ki = 32359.37 nM (pChEMBL 4.489999771118164)
Descriptors: MW 421.35, ALogP 5.91, HBA 4, HBD 2, PSA 62.22, QED 0.44
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)SC[C@H]2CC[C@H](CN(C)C)CC2)cc1
InChIKey: ZPRVCDPVYCHLDT-HUTOQSHXSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Displacement of JC-9 probe from recombinant VHL/Elongin C/Elogin B (unknown origin) using FAM-DEALA-Hyp-YIPMDDDFQLRSF as substrate assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 687.95, ALogP 4.56, HBA 8, HBD 3, PSA 114.87, QED 0.28
Compound (SMILES): O=C1CCC(N2C(=O)c3cc(F)c(N4CC5(CN(Cc6cccc(S(=O)(=O)N7CCC(Nc8ncc(C(F)(F)F)c(-c9cnn(CC(F)(F)F)c9)n8)CC7)c6)C5)C4)cc3C2=O)C(=O)N1
InChIKey: MTVZAZFAPDAYJT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 in human OVCAR-3 cells assessed as inhibition of retinoblastoma protein phosphorylation at S807/811 residues measured after 24 hrs by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 918.85, ALogP 4.05, HBA 13, HBD 2, PSA 183.04, QED 0.17
Compound (SMILES): CCOC(=O)C1=C(Nc2cccc(F)c2)CC(c2ccc(Cl)cc2)N(c2cccc(F)c2)C1c1ccc(Cl)cc1
InChIKey: RFAMAAZWKDKPHQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 1272 nM (pChEMBL 5.900000095367432)
Descriptors: MW 579.47, ALogP 8.89, HBA 4, HBD 1, PSA 41.57, QED 0.22
Compound (SMILES): O=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Oc3ncnn4cc(-c5cnn(CCO)c5)cc34)cc2)CC1
InChIKey: LDYZXHSJFDQENC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 541.54, ALogP 3.87, HBA 9, HBD 3, PSA 135.67, QED 0.24
Compound (SMILES): O=C(Oc1cncc(Cl)c1)c1ccc(I)cc1F
InChIKey: QAPQDEQPRAMXJC-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length SARS CoV-2 MPro expressed in Escherichia coli BL21(DE3) using Boc-Abu-Tle-Leu-Gln-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 377.54, ALogP 3.7, HBA 3, HBD 0, PSA 39.19, QED 0.59
Compound (SMILES): O=C(Oc1cncc(Cl)c1)c1cccc(Cl)c1Cl
InChIKey: BPBZXVWMUKRXHT-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length SARS CoV-2 MPro expressed in Escherichia coli BL21(DE3) using Boc-Abu-Tle-Leu-Gln-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 302.54, ALogP 4.26, HBA 3, HBD 0, PSA 39.19, QED 0.78
Compound (SMILES): CCOC(=O)/C(Sc1nc2ccccc2c(=O)n1C(=O)OCC)=C1/SC=C(O)N1c1ccccc1
InChIKey: FQVXGWWWPOXCMP-VZCXRCSSSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin)
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 511.58, ALogP 4.84, HBA 11, HBD 1, PSA 110.96, QED 0.21
Compound (SMILES): CCOc1ccc(N(C)S(=O)(=O)c2cc(Cl)sc2C(=O)Nc2cccc(C(=O)OCCOCCOC)c2)cc1OCC
InChIKey: FUFFMZMOHYVRSR-UHFFFAOYSA-N
Target: Sterol regulatory element-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36956
Assay: Agonist activity at SREBP1c (unknown origin) stably transfected in human HepG2 cells assessed as increase in luciferase activity by counterscreen luciferase reporter assay
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 641.16, ALogP 5.1, HBA 10, HBD 1, PSA 129.7, QED 0.17
Compound (SMILES): CCOc1ccc(N(C)S(=O)(=O)c2cc(Cl)sc2C(=O)Nc2cc(Cl)cc(C(=O)OCCOC)c2)cc1OC
InChIKey: WGYWSNHOIXPSCJ-UHFFFAOYSA-N
Target: Sterol regulatory element-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36956
Assay: Agonist activity at SREBP1c (unknown origin) stably transfected in human HepG2 cells assessed as increase in luciferase activity by counterscreen luciferase reporter assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 617.53, ALogP 5.34, HBA 9, HBD 1, PSA 120.47, QED 0.21
Compound (SMILES): CC(=O)Nc1ccc(O)c(/N=N/c2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)c1
InChIKey: FGINJWXEMWNKOE-QZQOTICOSA-N
Target: Alpha-amylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DUB6
Assay: Inhibition of human salivary alpha-amylase incubated for 10 mins by spectrophotometric analysis
Measurement: IC50 = 13790 nM (pChEMBL 4.860000133514404)
Descriptors: MW 415.43, ALogP 3.86, HBA 8, HBD 3, PSA 146.25, QED 0.41
Compound (SMILES): c1nc(Nc2ccc3scnc3c2)c2cc(-c3cnn(C4CCNCC4)c3)sc2n1
InChIKey: AIFKXWGTMJGVCH-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal poly his-tagged recombinant RIPK2 (8 to 310 residues) (unknown origin) expressed in Sf9 cells preincubated for 15 mins followed by ATP addition and measured after 90 mins mins by by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 433.57, ALogP 4.83, HBA 9, HBD 2, PSA 80.55, QED 0.42
Compound (SMILES): CCOc1ccc(C(=O)Oc2cncc(Br)c2)c(F)c1
InChIKey: PBSLWBSMOSTKGC-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length SARS CoV-2 MPro expressed in Escherichia coli BL21(DE3) using Boc-Abu-Tle-Leu-Gln-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 340.15, ALogP 3.6, HBA 4, HBD 0, PSA 48.42, QED 0.8
Compound (SMILES): COc1ccc(OC[C@H]2CCCN2Cc2cccc3ccccc23)cc1OC
InChIKey: YWFPWJALPXIKNX-HXUWFJFHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE assessed as residual enzyme activity using acetylthiocholine iodide as substrate and measured for 10 mins by Ellman's colorimetric assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 377.48, ALogP 4.9, HBA 4, HBD 0, PSA 30.93, QED 0.59
Compound (SMILES): COC(c1ccc(F)c(C(F)(F)F)c1)c1cnc2n1CCN(c1cn[nH]c(=O)c1Cl)C2
InChIKey: UNHSVDAVQPXJHJ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) expressed in HEK293 cells assessed as reduction in englerin A stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 457.82, ALogP 3.53, HBA 6, HBD 1, PSA 76.04, QED 0.61
Compound (SMILES): O=C1C(=O)N(C2CCCc3ccccc32)C(=O)N1c1ccccc1
InChIKey: JXCVDWDHCSRQER-UHFFFAOYSA-N
Target: Pyruvate carboxylase (SINGLE PROTEIN), Staphylococcus aureus (strain Mu50 / ATCC 700699)
UniProt: A0A0H3JRU9
Assay: Inhibition of Staphylococcus aureus Pyruvate carboxylase using using pyruvate, HCO3-, ATP and NADH as substrate assessed as oxaloacetate formation by measuring NADH oxidation by spectrophotometry based malate dehydrogenase coupled enzyme assay
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 320.35, ALogP 3.06, HBA 3, HBD 0, PSA 57.69, QED 0.63
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3CC4=C(C(F)(F)F)C=C(CN5CCC(C)(F)CC5)CN4C3=O)c2)COC1
InChIKey: HPTAZJQZIGTOIM-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of CBL-B (unknown origin)
Measurement: IC50 ~ 6 nM (pChEMBL 8.222000122070312)
Descriptors: MW 560.6, ALogP 4.15, HBA 6, HBD 0, PSA 66.73, QED 0.5
Compound (SMILES): O=c1n(CC(O)CN2C3CCC2CC(OCc2ccccc2F)C3)nc2n1CCC2
InChIKey: AYQPPOITIKTIET-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 416.5, ALogP 1.7, HBA 7, HBD 1, PSA 72.52, QED 0.74
Compound (SMILES): COc1cc(/C=C/C(=O)OCc2cn(-c3ccc(Oc4ccccc4)cc3)nn2)ccc1O
InChIKey: PWVPVLJRIQJDRR-RIYZIHGNSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) aggregation incubated for 48 hrs by ThioflavinT staining based fluorescence assay
Measurement: IC50 = 14130 nM (pChEMBL 4.849999904632568)
Descriptors: MW 443.46, ALogP 4.53, HBA 8, HBD 1, PSA 95.7, QED 0.32