lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](NC(=O)c1cnc2ccc(-c3ccc4oc(N)nc4c3)cn12)C(=O)O
InChIKey: YEZLMSSLQUVUAG-VIFPVBQESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by ADP-Glo luminescent kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.35, ALogP 1.93, HBA 7, HBD 3, PSA 135.75, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc2cc(-c3n[nH]c4c3C3(CCC3)N(C(=O)NC3CC3)C4)[nH]c2c1F
InChIKey: CBDGGNMMRZARMP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Inhibition of N-terminal 6His-tagged full-length recombinant human PIP5K1C expressed in baculovirus infected Sf21 cells using PI4P/PS as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 443.5, ALogP 3.17, HBA 4, HBD 3, PSA 110.95, QED 0.58
Compound (SMILES): CCCCC(=O)N(Cc1ccc(-c2ccc(OC)cc2)cc1)c1cccc(C)c1
InChIKey: WLXRRRYXQQLHLB-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Antagonist activity at human BLT2 expressed in CHO cells assessed as inhibition of LTB4 induced cell migration measured after 3 hrs by chemotaxis assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 387.52, ALogP 6.39, HBA 2, HBD 0, PSA 29.54, QED 0.45
Compound (SMILES): Nc1nccc2c1ccn2-c1cccc(NC(=O)c2ccc(N3CCOCC3)c(C(F)(F)F)c2)c1
InChIKey: NMVUWBUQOMNYQR-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 481.48, ALogP 4.72, HBA 6, HBD 2, PSA 85.41, QED 0.44
Compound (SMILES): C=CC(=O)Nc1cc(F)ccc1-c1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c(C)c(N(CC)C(=O)C2CC2)c1
InChIKey: YNOVINNHEMOALH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of human N-terminal His-tagged EZH2 (2 to end residues) using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 180 mins by AlphaLISA assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 544.63, ALogP 4.92, HBA 4, HBD 3, PSA 111.37, QED 0.33
Compound (SMILES): Cc1ccc(-c2ccnc3c(C#N)c(C)nn23)cc1
InChIKey: UFBDDUGKCAERNV-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human recombinant TrkA using Poly (Glu,Tyr) 4:1 as substrate in presence of ATP by kinase-Glo luminescence assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 248.29, ALogP 2.88, HBA 4, HBD 0, PSA 53.98, QED 0.66
Compound (SMILES): C=CC(=O)Nc1cccc(COc2cc(Cl)ccc2Oc2cc(Cl)cc(C#N)c2)c1
InChIKey: PPDXVYQIPANFEI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using r(A)350 template and d(T)16 primer as substrate preincubated for 1 hr before adding substrate by PicoGreen EnzChek Reverse Transcriptase Assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 439.3, ALogP 6.36, HBA 4, HBD 1, PSA 71.35, QED 0.44
Compound (SMILES): COc1ccc2c(c1)CC[C@H]1[C@H]3CC[C@H](NCCCCCCN4C(=O)C=CC4=O)[C@@]3(C)CC[C@@H]21
InChIKey: LUFAORPFSVMJIW-VVAPRYPQSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of his-tagged recombinant human PDE4D catalytic domain (T86 to S413 residues) expressed in Escherichia coli BL21(DE3) using [3H]-cAMP as substrate incubated for 10 mins by SPA assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 464.65, ALogP 4.99, HBA 4, HBD 1, PSA 58.64, QED 0.41
Compound (SMILES): CC(C)Oc1nc2nn(C34COC(C)(C3)C4)cc2cc1C(=O)Nc1cccn([C@H]2C[C@@H]2C)c1=O
InChIKey: WWRZTDGAFIEXSG-FDQWALFWSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) incubated for 1 hr in presence of ATP by Mesoscale assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 463.54, ALogP 3.49, HBA 8, HBD 1, PSA 100.27, QED 0.6
Compound (SMILES): CCN1CCN(C2CCN(c3ccc(Nc4nc(Nc5ccccc5N(C)S(C)(=O)=O)c5cc[nH]c5n4)cc3F)CC2)CC1
InChIKey: BGFCKDYZUCXPDC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR del19/T790M/C797S triple mutant (unknown origin) in presence of ATP by FRET assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 621.79, ALogP 4.59, HBA 9, HBD 3, PSA 112.73, QED 0.25
Compound (SMILES): NCC1CCCN(c2nc(-c3ccc(N4CCOCC4)cc3)cc3nccnc23)C1
InChIKey: XTKXRVVWTJHBAR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 404.52, ALogP 2.7, HBA 7, HBD 1, PSA 80.4, QED 0.72
Compound (SMILES): COc1cc(-c2ccn3nc(Nc4cccc(CNC(=O)c5ccco5)n4)cc3n2)cnc1OC
InChIKey: KFBBYMDWDSZYSP-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) incubated for 1 hr in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 471.48, ALogP 3.47, HBA 10, HBD 2, PSA 128.7, QED 0.35
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(Br)cc3)cc3[nH]c(=O)ccc23)c(=O)[nH]1
InChIKey: FWUSKFGOQPGORO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 1.01 nM (pChEMBL 9)
Descriptors: MW 478.35, ALogP 4.19, HBA 3, HBD 3, PSA 94.82, QED 0.41
Compound (SMILES): C[C@H](Nc1ncnc2ccc(-c3ccc4oc(N)nc4c3)cc12)C(N)=O
InChIKey: QFDPXOCVZLZMEN-VIFPVBQESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by ADP-Glo luminescent kinase assay
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 348.37, ALogP 2.31, HBA 7, HBD 3, PSA 132.95, QED 0.52
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@H](Oc1nc3ccccc3n1-c1ccccc1)C2
InChIKey: PULJCGFLKSMODH-BCDXTJNWSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 90 mins by competitive radioligand binding assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 333.44, ALogP 4.03, HBA 4, HBD 0, PSA 30.29, QED 0.72
Compound (SMILES): CN1CCN(C2CCN(c3ccc(Nc4nc(Nc5ccccc5N(C)S(C)(=O)=O)c5cc[nH]c5n4)cc3F)CC2)CC1
InChIKey: ALIDDWLWSGSJPS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR del19/T790M/C797S triple mutant (unknown origin) in presence of ATP by FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 607.76, ALogP 4.2, HBA 9, HBD 3, PSA 112.73, QED 0.27
Compound (SMILES): COc1cc(Cn2c(N)nc3ccccc32)ccc1OCC1CC1
InChIKey: JFSUPRJIEQLAKB-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of N-terminal GST-fused human CSF1R (538 to 972 residues) expressed in Sf21 insect cells preincubated for 15 mins followed by substrate addition and measured after 2 hrs in presence of ATP by fluorescence based analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 323.4, ALogP 3.46, HBA 5, HBD 1, PSA 62.3, QED 0.75
Compound (SMILES): C#CCOc1ccc(-c2cc(=O)c3c(F)cc(OC)cc3o2)cc1
InChIKey: BBLHZMRZCUNMJI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated for 15 mins followed by enzyme addition and measured after 20 mins by fluorescence microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.31, ALogP 3.62, HBA 4, HBD 0, PSA 48.67, QED 0.69
Compound (SMILES): COc1cccc(-c2nnn(CC(=O)Nc3ccccc3)n2)c1
InChIKey: HVMVNUAXRKLEPE-UHFFFAOYSA-N
Target: Ryanodine receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: E9Q401
Assay: Inhibition of Full length wild type mouse RyR2 expressed in Flp-In-T-REx-293 cells assessed as increase in Ca2+ release endoplasmic reticulum by flex-station 3 fluorometer analysis
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.33, ALogP 1.99, HBA 6, HBD 1, PSA 81.93, QED 0.78
Compound (SMILES): C[C@H](c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)N1CC(Cc2ccc(C(=O)Nc3ccccc3N)cc2)C1
InChIKey: INDDKWKJTWMRQK-GOSISDBHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 511.63, ALogP 4.3, HBA 7, HBD 3, PSA 121.93, QED 0.32
Compound (SMILES): Cc1ccc(CN2C(=O)S/C(=C\c3ccc(Nc4ccc(Cl)cc4)cc3)C2=O)cc1
InChIKey: XNLAXWKKKXTORG-HMAPJEAMSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma in HEK293 cells assessed as transactivation incubated for 5 to 10 mins by microplate reader analysis
Measurement: EC50 = 1358 nM (pChEMBL 5.869999885559082)
Descriptors: MW 434.95, ALogP 6.63, HBA 4, HBD 1, PSA 49.41, QED 0.46
Compound (SMILES): CCCCC(=O)N(Cc1ccc(-c2ccc(O)nc2)cc1)c1cccc(F)c1
InChIKey: PRAXBSVCFFODKQ-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Antagonist activity at human BLT2 expressed in CHO cells assessed as inhibition of LTB4 induced cell migration measured after 3 hrs by chemotaxis assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 378.45, ALogP 5.32, HBA 3, HBD 1, PSA 53.43, QED 0.61
Compound (SMILES): N#Cc1cc2c(Oc3ccccc3OCCC(=O)N3CCOCC3)cccn2c1
InChIKey: QXEAIZYIBWVAEX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using r(A)350 template and d(T)16 primer as substrate preincubated for 1 hr before adding substrate by PicoGreen EnzChek Reverse Transcriptase Assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 391.43, ALogP 3.23, HBA 6, HBD 0, PSA 76.2, QED 0.64
Compound (SMILES): CC(Oc1cc(F)ccc1C(F)(F)F)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: VMGOMDAPKWBZMZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 400.38, ALogP 2.5, HBA 7, HBD 1, PSA 80.4, QED 0.79
Compound (SMILES): [O-][S+](Cc1cccnc1)c1nnc(-c2ccc(C(F)(F)F)cc2)o1
InChIKey: KDRLYJHSTCMEDX-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) Rosetta competent cells using DabcylKNSTLQSGLRKE-Edan as fluorescence substrate preincubated for 60 mins followed by substrate addition and measured after 20 mins by FRET assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 353.33, ALogP 3.46, HBA 5, HBD 0, PSA 74.87, QED 0.67
Compound (SMILES): CCOC(=O)[C@H](C)NC(=O)c1cnc2ccc(-c3ccc4oc(N)nc4c3)cn12
InChIKey: JFCZUJZJJPEDRV-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by ADP-Glo luminescent kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.4, ALogP 2.41, HBA 8, HBD 2, PSA 124.75, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2C(=O)NO)cc1
InChIKey: KQGFPNJOTRAFEC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins followed by substrate addition and measured after 30 mins by spectrophotometric method
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 436.47, ALogP 0.71, HBA 8, HBD 3, PSA 161.45, QED 0.39
Compound (SMILES): C=CC(=O)NCCOc1ccc(Cl)c(Oc2cc(Cl)cc(C#N)c2)c1
InChIKey: RXHCWXUDPUIHIJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using r(A)350 template and d(T)16 primer as substrate preincubated for 1 hr before adding substrate by PicoGreen EnzChek Reverse Transcriptase Assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 377.23, ALogP 4.34, HBA 4, HBD 1, PSA 71.35, QED 0.58
Compound (SMILES): O=c1[nH]c(=S)n(Cc2ccccc2[C@@H]2C[C@H](C(F)(F)F)CCN2)c2nc[nH]c12
InChIKey: CICXDRDEAUEBBC-YPMHNXCESA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human MPO using H2O2 as substrate measured after 15 mins by chemiluminescence based assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 409.44, ALogP 3.43, HBA 5, HBD 3, PSA 78.5, QED 0.58
Compound (SMILES): Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC1)c1ccccc1
InChIKey: XZCJCPMLMYYDQU-HLMSNRGBSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1alpha from CCR5 receptor (unknown origin) expressed in HEK293 cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 456.63, ALogP 5.56, HBA 4, HBD 1, PSA 50.16, QED 0.51
Compound (SMILES): COc1cc(Cl)cc2oc(-c3ccc(CC(C)C)cc3)cc(=O)c12
InChIKey: VIPHGBMLYXFIIB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated for 15 mins followed by enzyme addition and measured after 20 mins by fluorescence microplate reader analysis
Measurement: IC50 = 2339 nM (pChEMBL 5.630000114440918)
Descriptors: MW 342.82, ALogP 5.32, HBA 3, HBD 0, PSA 39.44, QED 0.64
Compound (SMILES): COc1ccc(COc2ccc(Cn3c(N)nc4ccccc43)cc2OC)cc1
InChIKey: ONBKPUAOYZRALM-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of N-terminal GST-fused human CSF1R (538 to 972 residues) expressed in Sf21 insect cells preincubated for 15 mins followed by substrate addition and measured after 2 hrs in presence of ATP by fluorescence based analysis
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 389.46, ALogP 4.26, HBA 6, HBD 1, PSA 71.53, QED 0.51
Compound (SMILES): c1cnc2c(NC[C@@H]3CCNC3)nc(-c3ccc(N4CCOCC4)cc3)cc2n1
InChIKey: MOLRUTXIGDDBAW-MRXNPFEDSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 390.49, ALogP 2.55, HBA 7, HBD 2, PSA 75.2, QED 0.69
Compound (SMILES): Cc1nc2ccccc2n1C1CCN(CCC(NC(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: OZWIFUZORWEWKP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1alpha from CCR5 receptor (unknown origin) expressed in HEK293 cells
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 452.6, ALogP 5.54, HBA 4, HBD 1, PSA 50.16, QED 0.4
Compound (SMILES): CC(C)Oc1nc2nc(C[C@H]3CCOC3)cn2cc1C(=O)Nc1cccn(C)c1=O
InChIKey: XHUFQIMZZMCRNC-CQSZACIVSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) incubated for 1 hr in presence of ATP by Mesoscale assay
Measurement: IC50 = 2.65 nM (pChEMBL 8.579999923706055)
Descriptors: MW 411.46, ALogP 2.05, HBA 8, HBD 1, PSA 99.75, QED 0.67
Compound (SMILES): CC(C)Oc1cc2nn(C34COC(C)(C3)C4)cc2cc1C(=O)Nc1cccn(C(C)C)c1=O
InChIKey: JVRXBZPFUPOGSJ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) incubated for 1 hr in presence of ATP by Mesoscale assay
Measurement: IC50 = 2.89 nM (pChEMBL 8.539999961853027)
Descriptors: MW 450.54, ALogP 4.1, HBA 7, HBD 1, PSA 87.38, QED 0.61
Compound (SMILES): Cn1c(CNc2ccccc2)nc2cc(C(=O)NO)ccc21
InChIKey: NGPUMRVMRJXXBD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 10 mins followed by substrate addition measured for 1 hr by fluorescence based assay
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 296.33, ALogP 2.3, HBA 5, HBD 3, PSA 79.18, QED 0.51
Compound (SMILES): O=[N+]([O-])c1ccc2nc(/C=C/c3cc(O)ccc3O)sc2c1
InChIKey: BQKCMTGOLJDUEV-LZCJLJQNSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Inhibition of alpha-Syn (unknown origin) in PBS at pH 7.4 incubated for 72 hrs by ThT fluorescence assay
Measurement: IC50 = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 314.32, ALogP 3.79, HBA 6, HBD 2, PSA 96.49, QED 0.44
Compound (SMILES): CC(COCCC(=O)N1CCN2c3ncc(C(F)(F)F)cc3OCC2C1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: HYSXVIKHLSSMJN-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of PARP7 (unknown origin) using histone as substrate incubated for 1 hr by chemiluminescence assay
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 550.46, ALogP 2.52, HBA 8, HBD 2, PSA 112.68, QED 0.4
Compound (SMILES): C=CCOc1ccc(-c2cc(=O)c3c(O)cc(F)cc3o2)cc1
InChIKey: DFXKVDHDRBBQFA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated for 15 mins followed by enzyme addition and measured after 20 mins by fluorescence microplate reader analysis
Measurement: IC50 = 5233 nM (pChEMBL 5.28000020980835)
Descriptors: MW 312.3, ALogP 3.87, HBA 4, HBD 1, PSA 59.67, QED 0.74
Compound (SMILES): Cc1nc2ccccc2n1C1CCN(CC[C@@H](NC(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: OZWIFUZORWEWKP-AREMUKBSSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1alpha from CCR5 receptor (unknown origin) expressed in HEK293 cells
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 452.6, ALogP 5.54, HBA 4, HBD 1, PSA 50.16, QED 0.4
Compound (SMILES): C/C(=N\NC(=O)c1ccc(C(C)(C)C)cc1)c1ccc(NC(=O)Cc2cccs2)cc1
InChIKey: RNQZQVWFSGZRJS-WPWMEQJKSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus H5N1 neuraminidase H274Y mutant
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 433.58, ALogP 5.38, HBA 4, HBD 2, PSA 70.56, QED 0.4
Compound (SMILES): Cc1ccc2cc(-c3n[nH]c4c3C3(CCC3)N(C(=O)NC3CC3)C4)[nH]c2c1
InChIKey: SBVSHHUAWKWVRL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Inhibition of N-terminal 6His-tagged full-length recombinant human PIP5K1C expressed in baculovirus infected Sf21 cells using PI4P/PS as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 361.45, ALogP 3.93, HBA 2, HBD 3, PSA 76.81, QED 0.65
Compound (SMILES): CCCOc1ccc(-c2cc(=O)c3c(F)cc(OC)cc3o2)cc1
InChIKey: FGKFYVTYKUWTFS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated for 15 mins followed by enzyme addition and measured after 20 mins by fluorescence microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.34, ALogP 4.4, HBA 4, HBD 0, PSA 48.67, QED 0.7
Compound (SMILES): C=CCN1C[C@@H](OC(=O)Nc2ccc(-c3ccsc3)cc2)C[C@@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: XCLOPBYSKIWJNJ-FTJBHMTQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human D2L receptor expressed in HEK cells measured after 60 mins by gamma counting method
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 581.71, ALogP 5.94, HBA 7, HBD 2, PSA 89.13, QED 0.24
Compound (SMILES): CCOc1ccc(/C=C/C(=O)/C=C/c2c(OC)cccc2OC)cc1
InChIKey: DNNYECTZBUKFCZ-XVNCSPBISA-N
Target: Nucleoprotein (SINGLE PROTEIN), Influenza A virus (strain A/Wilson-Smith/1933 H1N1)
UniProt: P15682
Assay: Binding affinity to influenza A virus Nucleoprotein assessed as dissociation constant by SPR analysis
Measurement: Kd = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 338.4, ALogP 4.4, HBA 4, HBD 0, PSA 44.76, QED 0.67
Compound (SMILES): C[C@@H](COCCC(=O)N1CCN2c3ncc(C(F)(F)F)cc3OC[C@H]2C1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: HYSXVIKHLSSMJN-GXTWGEPZSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of PARP7 (unknown origin) using histone as substrate incubated for 1 hr by chemiluminescence assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 550.46, ALogP 2.52, HBA 8, HBD 2, PSA 112.68, QED 0.4
Compound (SMILES): CC(C)Oc1nc2nn(C[C@H]3CCOC3)cc2cc1C(=O)Nc1cccn(C)c1=O
InChIKey: TZBRVRRANQBAMV-CQSZACIVSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) incubated for 1 hr in presence of ATP by Mesoscale assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 411.46, ALogP 2.21, HBA 8, HBD 1, PSA 100.27, QED 0.67
Compound (SMILES): Cc1cc(CN2C(=O)COc3cc(CCCOC[C@@H]4CCCN4C)ccc32)no1
InChIKey: TUQZQEPHJBCOAH-IBGZPJMESA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 399.49, ALogP 2.95, HBA 6, HBD 0, PSA 68.04, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc2cc(-c3n[nH]c4c3C3(CCC3)N(C(=O)NC3CC3)C4)[nH]c2c1
InChIKey: NHTDOLRZHNFOTA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Inhibition of N-terminal 6His-tagged full-length recombinant human PIP5K1C expressed in baculovirus infected Sf21 cells using PI4P/PS as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 425.51, ALogP 3.03, HBA 4, HBD 3, PSA 110.95, QED 0.6
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(Br)cc3)nc3[nH]nc(N)c23)cc1OC
InChIKey: CFUZORHXMOWNMN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate measured after 15 to 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 425.29, ALogP 4.65, HBA 5, HBD 2, PSA 86.05, QED 0.5
Compound (SMILES): COc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)Nc4ccccc4N)cc3)cc2)nc(N2CCOCC2)n1
InChIKey: YTOYOHIYOYUJEA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hrs in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 540.58, ALogP 3.86, HBA 9, HBD 4, PSA 156.62, QED 0.26
Compound (SMILES): Cc1ccc(C#Cc2ncnc3c2cc(C(=O)Nc2ccc(C)cc2)n3C)cc1
InChIKey: LULBKUBAVVXECF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 assessed as decrease in intracellular calcium incubated for 30 mins by Fluo-6 calcium dye based FLIPR assay
Measurement: IC50 = 947.1 nM (pChEMBL 6.019999980926514)
Descriptors: MW 380.45, ALogP 4.24, HBA 4, HBD 1, PSA 59.81, QED 0.53
Compound (SMILES): Cn1c(CNc2cccc(F)c2)nc2cc(C(=O)NO)ccc21
InChIKey: RIOYOYUBWILUBU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 10 mins followed by substrate addition measured for 1 hr by fluorescence based assay
Measurement: IC50 = 6.78 nM (pChEMBL 8.170000076293945)
Descriptors: MW 314.32, ALogP 2.44, HBA 5, HBD 3, PSA 79.18, QED 0.51
Compound (SMILES): C[C@@H](NCc1ccccc1)c1nc2cc(C(=O)NO)ccc2n1C
InChIKey: QYUJOFDYFDOOEV-GFCCVEGCSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 10 mins followed by substrate addition measured for 1 hr by fluorescence based assay
Measurement: IC50 = 5.83 nM (pChEMBL 8.229999542236328)
Descriptors: MW 324.38, ALogP 2.54, HBA 5, HBD 3, PSA 79.18, QED 0.5
Compound (SMILES): COc1cc(-c2ccn3nc(Nc4cccc(CNC(=O)c5ccc(C(F)(F)F)cc5)n4)cc3n2)cnc1OC
InChIKey: PJLUTTPQJZNOFE-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) incubated for 1 hr in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 549.51, ALogP 4.9, HBA 9, HBD 2, PSA 115.56, QED 0.28
Compound (SMILES): CCCCC(=O)N(Cc1ccc(-c2ccc(O)cc2)nc1)c1cccc(F)c1
InChIKey: BXPQIMSFQYDXAX-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Antagonist activity at human BLT2 expressed in CHO cells assessed as inhibition of LTB4 induced cell migration measured after 3 hrs by chemotaxis assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 378.45, ALogP 5.32, HBA 3, HBD 1, PSA 53.43, QED 0.61
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](O)[C@H](N)Cc2ccccc2)[C@@H](C)CC)cc1
InChIKey: SVFSPNJSSFAYEA-HIGLYJDASA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney CD13 using L-leucine-p-nitroanilide as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 610.8, ALogP 1.94, HBA 7, HBD 7, PSA 174.68, QED 0.1
Compound (SMILES): O=C1N=C(N2CCN(Cc3ccc(B(O)O)cc3)CC2)S/C1=C/c1ccc(Cl)c(Cl)c1
InChIKey: CKUAZJLGUCZSNN-XDHOZWIPSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 476.19
Compound (SMILES): Cc1ncccc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCCNC(=O)OC(C)(C)C
InChIKey: VVANCVZZUFEJDW-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in wild type human THP1-Dual cells assessed as increase in IRF-mediated immune response incubated for 24 hrs by QUANTI-Luc assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 466.54, ALogP 3.4, HBA 7, HBD 3, PSA 141.23, QED 0.43
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/Nc2ccc(F)cc2/C1=N\OCCCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIKey: RRCXMEAOZZGVGU-XEFBYOCSSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 10 mins by chemiluminescence assay
Measurement: IC50 = 4.46 nM (pChEMBL 8.350000381469727)
Descriptors: MW 729.74, ALogP 5.07, HBA 8, HBD 3, PSA 149.09, QED 0.11
Compound (SMILES): CCCC(CCc1ccccc1)c1cc(O)c(C(CC)c2ccccc2)c(=O)o1
InChIKey: NHEVUEZMGNBNFK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli incubated for 90 mins by fluorescence based analysis
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 390.52, ALogP 6.4, HBA 3, HBD 1, PSA 50.44, QED 0.46
Compound (SMILES): CC1(C)C(/C=C/C2=C(Oc3ccc(C[C@H](NC(=O)c4ccc(CCCCc5cc6c(=O)[nH]c(N)nc6[nH]5)cc4)C(=O)O)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21
InChIKey: WIOCKFNYZFCIJD-MPLRIKRWSA-N
Target: Folate receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P15328
Assay: Binding affinity to Folate receptor alpha in human KB cells assessed as dissociation constant
Measurement: Kd = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1180.46
Compound (SMILES): COc1ccc(C(=O)N/N=C(\C)c2ccc(NC(=O)c3ccco3)cc2)cc1
InChIKey: VNVVDKOQHFHOQI-OEAKJJBVSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus H5N1 neuraminidase H274Y mutant
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 377.4, ALogP 3.69, HBA 5, HBD 2, PSA 92.93, QED 0.51
Compound (SMILES): C=CC(=O)Nc1cccc(CCOc2cc(Cl)ccc2Oc2cc(Cl)cc(C#N)c2)c1
InChIKey: JKEJVDFTNRUUBQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using r(A)350 template and d(T)16 primer as substrate preincubated for 1 hr before adding substrate by PicoGreen EnzChek Reverse Transcriptase Assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 453.33, ALogP 6.4, HBA 4, HBD 1, PSA 71.35, QED 0.4
Compound (SMILES): CCCN1C(=O)/C(=C/c2ccc(-c3ccc(NC(=O)CCC(=O)O)cc3)o2)S/C1=N\c1cccnc1
InChIKey: LIZKWTYMAWLSMC-KMQPVVIOSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immuno proteosome beta5i subunit using Ac-ANW-AMC as substrate measured after 30 mins
Measurement: IC50 = 862.6 nM (pChEMBL 6.059999942779541)
Descriptors: MW 504.57, ALogP 5.16, HBA 7, HBD 2, PSA 125.1, QED 0.39
Compound (SMILES): C/C(=N\NC(=O)c1ccc(F)cc1)c1ccc(NC(=O)Cc2cccs2)cc1
InChIKey: NXLRKVVIWYJNMG-ZVHZXABRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus H5N1 neuraminidase H274Y mutant
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 395.46, ALogP 4.22, HBA 4, HBD 2, PSA 70.56, QED 0.48
Compound (SMILES): CCCCC(=O)N(Cc1ccc(-c2ccc(C(=O)N3CCN(C(C)C)CC3)cc2)cc1)c1ccccc1
InChIKey: UFMXMWCCDHJPNA-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Antagonist activity at human BLT2 expressed in CHO cells assessed as inhibition of LTB4 induced cell migration measured after 3 hrs by chemotaxis assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 497.68, ALogP 6.24, HBA 3, HBD 0, PSA 43.86, QED 0.35
Compound (SMILES): Cc1ncccc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCCn1c(NC(=O)c2cccnc2C)nc2cc(C(N)=O)ccc21
InChIKey: SNJYXTGYPHMFIB-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in wild type human THP1-Dual cells assessed as increase in IRF-mediated immune response incubated for 24 hrs by QUANTI-Luc assay
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 644.7, ALogP 3.98, HBA 10, HBD 4, PSA 205.8, QED 0.15
Compound (SMILES): CCCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)S/C1=N\c1cccnc1
InChIKey: BQMLMRVZVNFPGJ-VDJWSQCXSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immuno proteosome beta5i subunit using Ac-ANW-AMC as substrate measured after 30 mins
Measurement: IC50 = 137.1 nM (pChEMBL 6.860000133514404)
Descriptors: MW 433.49, ALogP 5.05, HBA 6, HBD 1, PSA 96, QED 0.55
Compound (SMILES): C/C(=N\NC(=O)c1ccc(O)cc1)c1ccc(NC(=O)Cc2cccs2)cc1
InChIKey: VKAOBMMXHFCZCZ-OEAKJJBVSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus H5N1 neuraminidase H274Y mutant
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 393.47, ALogP 3.79, HBA 5, HBD 3, PSA 90.79, QED 0.44
Compound (SMILES): CC(Oc1cccc(Cl)c1F)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: FHYXSLBVXNQUAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 366.83, ALogP 2.14, HBA 7, HBD 1, PSA 80.4, QED 0.89
Compound (SMILES): Nc1nonc1-c1nc2ccc(F)cc2n1Cc1ccncc1
InChIKey: JQQMSMLEKGTVOR-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB14
Assay: Inhibition of human KCNK13 transfected in HEK293 cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 310.29, ALogP 2.25, HBA 7, HBD 1, PSA 95.65, QED 0.62
Compound (SMILES): CN1CC(F)(F)[C@@](O)(c2cc(-c3cccc(-c4ccnc(Nc5cnn(C)c5)n4)n3)no2)C1=O
InChIKey: GGTCWUBEHWIYDJ-OAQYLSRUSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human recombinant GST tagged NIK incubated for 2 hrs in presence of ATP by alpha screen assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 468.42, ALogP 1.97, HBA 10, HBD 2, PSA 135.09, QED 0.45
Compound (SMILES): COCCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3C)o2)S/C1=N\c1ccccc1
InChIKey: UCPNLUMDFFZLIH-GZAOZUBMSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immuno proteosome beta5i subunit using Ac-ANW-AMC as substrate measured after 30 mins
Measurement: IC50 = 9437 nM (pChEMBL 5.03000020980835)
Descriptors: MW 462.53, ALogP 5.2, HBA 6, HBD 1, PSA 92.34, QED 0.49
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: RDPNVZVVFNCXJA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hrs in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 595.66, ALogP 3.69, HBA 10, HBD 4, PSA 159.86, QED 0.23
Compound (SMILES): Cc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2/C=N/Nc2ccc(C(=O)O)cc2)cc1
InChIKey: BOLIDZMFBPPYGU-VULFUBBASA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins followed by substrate addition and measured after 30 mins by spectrophotometric method
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 475.53, ALogP 3.64, HBA 7, HBD 3, PSA 139.67, QED 0.28
Compound (SMILES): C=CC(=O)N(C)CCOc1ccccc1Oc1cccn2cc(C#N)cc12
InChIKey: HYJONIGGKVVRAP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using r(A)350 template and d(T)16 primer as substrate preincubated for 1 hr before adding substrate by PicoGreen EnzChek Reverse Transcriptase Assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 361.4, ALogP 3.63, HBA 5, HBD 0, PSA 66.97, QED 0.6
Compound (SMILES): CCCN1C(=O)/C(=C/c2ccc(-c3ccc(NC(=O)CC(=O)O)cc3)o2)S/C1=N\c1cccnc1
InChIKey: VLWKXWPCCFBIGP-HPWCONDSSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immuno proteosome beta5i subunit using Ac-ANW-AMC as substrate measured after 30 mins
Measurement: IC50 = 4206 nM (pChEMBL 5.380000114440918)
Descriptors: MW 490.54, ALogP 4.77, HBA 7, HBD 2, PSA 125.1, QED 0.34
Compound (SMILES): O=C(NC1CC1)N1CCc2c(-c3cc4ccccc4[nH]3)n[nH]c2C1
InChIKey: NTEFACZEAMVFFU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Inhibition of N-terminal 6His-tagged full-length recombinant human PIP5K1C expressed in baculovirus infected Sf21 cells using PI4P/PS as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 321.38, ALogP 2.79, HBA 2, HBD 3, PSA 76.81, QED 0.68
Compound (SMILES): COc1cc(-c2ccn3nc(Nc4cccc(CN)n4)cc3n2)cnc1OC
InChIKey: DSLTXRYHANMRCS-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) incubated for 1 hr in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 377.41, ALogP 2.41, HBA 9, HBD 2, PSA 112.48, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)NCc1ccc(C(=O)NO)cc1.Cl
InChIKey: RMTDAVLTDMBUDH-CCXMUWKTSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney CD13 using L-leucine-p-nitroanilide as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 456.54, ALogP 0.88, HBA 6, HBD 6, PSA 153.78, QED 0.22
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCCNc2cc(-c3cn(C(C)(C)C)nc3-c3cccc(O)c3)ccn2)cc1
InChIKey: BMROGCKSGZBBEA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 in presence of ATP
Measurement: IC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 519.67, ALogP 5.16, HBA 7, HBD 3, PSA 109.14, QED 0.26
Compound (SMILES): Nc1ncccc1-c1nc2ccccc2n1Cc1ccncc1
InChIKey: MKBGXEICKQCRQX-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB14
Assay: Inhibition of human KCNK13 transfected in HEK293 cells
Measurement: IC50 > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 301.35, ALogP 3.12, HBA 5, HBD 1, PSA 69.62, QED 0.63
Compound (SMILES): C=CC(=O)N(C)CCc1ccc(Cl)c(Oc2cc(Cl)cc(C#N)c2)c1
InChIKey: PBOUIGVVAWCXLX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using r(A)350 template and d(T)16 primer as substrate preincubated for 1 hr before adding substrate by PicoGreen EnzChek Reverse Transcriptase Assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 375.26, ALogP 4.84, HBA 3, HBD 0, PSA 53.33, QED 0.68
Compound (SMILES): CC(C)N1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)S/C1=N\c1ccccc1
InChIKey: VVWULBPQEFLQJN-TUIQHYKLSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immuno proteosome beta5i subunit using Ac-ANW-AMC as substrate measured after 30 mins
Measurement: IC50 = 3118 nM (pChEMBL 5.510000228881836)
Descriptors: MW 432.5, ALogP 5.66, HBA 5, HBD 1, PSA 83.11, QED 0.53
Compound (SMILES): O=C(NC[C@@H]1CCNC1)c1ccc2[nH]nc(-c3nc4ccc(N5CCOCC5)cc4[nH]3)c2c1
InChIKey: MKBHLYOHVVWCPU-OAHLLOKOSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant wild type FLT3 kinase domain (unknown origin) using peptide substrate incubated for for 30 mins by HTRF assay
Measurement: IC50 = 0.119 nM (pChEMBL 9.920000076293945)
Descriptors: MW 445.53, ALogP 2.28, HBA 6, HBD 4, PSA 110.96, QED 0.38
Compound (SMILES): O=C(Nc1ccccc1)N1Cc2[nH]nc(-c3cc4ccccc4[nH]3)c2C12CCC2
InChIKey: GKFLRNSLEMOKMA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Inhibition of N-terminal 6His-tagged full-length recombinant human PIP5K1C expressed in baculovirus infected Sf21 cells using PI4P/PS as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 383.45, ALogP 4.98, HBA 2, HBD 3, PSA 76.81, QED 0.46
Compound (SMILES): CCS(=O)(=O)c1nnc(-c2ccc(Cl)cc2)o1
InChIKey: CQEDMQPDZCSOSS-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) Rosetta competent cells using DabcylKNSTLQSGLRKE-Edan as fluorescence substrate preincubated for 60 mins followed by substrate addition and measured after 20 mins by FRET assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 272.71, ALogP 2.18, HBA 5, HBD 0, PSA 73.06, QED 0.86
Compound (SMILES): COc1ccc(-c2ccc3nc(-c4n[nH]c5ccc(C(=O)NCCCN)cc45)[nH]c3c2)cc1
InChIKey: MBQGAHUTZZDUIQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant wild type FLT3 kinase domain (unknown origin) using peptide substrate incubated for for 30 mins by HTRF assay
Measurement: IC50 = 0.681 nM (pChEMBL 9.170000076293945)
Descriptors: MW 440.51, ALogP 3.86, HBA 5, HBD 4, PSA 121.71, QED 0.29
Compound (SMILES): COc1ccc2nc(NC(=O)CCl)sc2c1
InChIKey: OYGSDMFSKFBVOM-UHFFFAOYSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibition of recombinant caspase-2 (unknown origin) using Z-VDVAD-AFC as substrate measured after 40 mins by fluorescence assay
Measurement: IC50 = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 256.71, ALogP 2.48, HBA 4, HBD 1, PSA 51.22, QED 0.86
Compound (SMILES): CC[C@H](C)[C@H]1C(=O)N(Cc2cccc3ccccc23)C[C@@H]2N(C(=O)NCc3ccccc3)CCC(=O)N12
InChIKey: DFHDXOMADNOWJH-OEQAEZTDSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human CLpP by measuring alpha-casein hydrolysis using alpha-casein as substrate preincubated for 10 mins followed by substrate addition and measured after 120 mins by Coomassie brilliant blue staining based SDS-PAGE assay
Measurement: EC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 498.63, ALogP 4.37, HBA 3, HBD 1, PSA 72.96, QED 0.55
Compound (SMILES): COc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)Nc4ccc(F)c(F)c4N)cc3)cc2)nc(N2CCOCC2)n1
InChIKey: GHZNGWUQJVHMBC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hrs in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 576.56, ALogP 4.14, HBA 9, HBD 4, PSA 156.62, QED 0.24
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)[C@H](CC(C)C)NC(=O)Nc2c(C)cccc2C)cc1
InChIKey: WDJKKUZGROJNGQ-QFIPXVFZSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney CD13 using L-leucine-p-nitroanilide as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 467.61, ALogP 3.8, HBA 4, HBD 5, PSA 111.36, QED 0.26
Compound (SMILES): CN(C(=O)Cn1nnc(-c2cc(F)cc(F)c2)n1)c1ccccc1
InChIKey: VFNFEEVGXDASBZ-UHFFFAOYSA-N
Target: Ryanodine receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: E9Q401
Assay: Inhibition of Full length wild type mouse RyR2 expressed in Flp-In-T-REx-293 cells assessed as increase in Ca2+ release endoplasmic reticulum by flex-station 3 fluorometer analysis
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 329.31, ALogP 2.28, HBA 5, HBD 0, PSA 63.91, QED 0.74
Compound (SMILES): C=CCN1C[C@H](OC(=O)Nc2ccc(-c3ccsc3)cc2)C[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: XCLOPBYSKIWJNJ-IZZNHLLZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human D3 receptor expressed in CHO-K1 cells assessed as inhibition of dopamine-induced beta-arrestin recruitment preincubated for 30 mins followed by dopamine addition and measured after 90 mins by pathhunter assay
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 581.71, ALogP 5.94, HBA 7, HBD 2, PSA 89.13, QED 0.24
Compound (SMILES): N#Cc1cc2c(Oc3ccccc3OCCC(=O)N3CCCC3)cccn2c1
InChIKey: PEIZFCTZWSLJCB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using r(A)350 template and d(T)16 primer as substrate preincubated for 1 hr before adding substrate by PicoGreen EnzChek Reverse Transcriptase Assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 375.43, ALogP 3.99, HBA 5, HBD 0, PSA 66.97, QED 0.65
Compound (SMILES): [O-][S+](c1ccccc1)c1nnc(-c2ccc(Cl)cc2)o1
InChIKey: LESDUZBRCAELOF-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) Rosetta competent cells using DabcylKNSTLQSGLRKE-Edan as fluorescence substrate preincubated for 60 mins followed by substrate addition and measured after 20 mins by FRET assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 304.76, ALogP 3.56, HBA 4, HBD 0, PSA 61.98, QED 0.69
Compound (SMILES): Nc1nc2cc(-c3ccc4nc(N5C[C@@H]6OCCO[C@@H]6C5)cnc4c3)ccc2o1
InChIKey: FSDQBYUUJUXVKK-KDURUIRLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by ADP-Glo luminescent kinase assay
Measurement: IC50 = 1643 nM (pChEMBL 5.78000020980835)
Descriptors: MW 389.42, ALogP 2.62, HBA 8, HBD 1, PSA 99.53, QED 0.56
Compound (SMILES): CCC(Oc1cc(F)ccc1C(F)(F)F)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: CHSQMFLFLYXMGA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 414.41, ALogP 2.89, HBA 7, HBD 1, PSA 80.4, QED 0.75
Compound (SMILES): COc1cccc(-c2nnn(CC(=O)N(C)c3ccccc3)n2)c1
InChIKey: VYPGRMJSEBGAMH-UHFFFAOYSA-N
Target: Ryanodine receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: E9Q401
Assay: Inhibition of Full length wild type mouse RyR2 expressed in Flp-In-T-REx-293 cells assessed as increase in Ca2+ release endoplasmic reticulum by flex-station 3 fluorometer analysis
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 323.36, ALogP 2.01, HBA 6, HBD 0, PSA 73.14, QED 0.72
Compound (SMILES): O=S1(=O)CCNCC1CNc1nc(-c2ccc(N3CCOCC3)cc2)cc2nccnc12
InChIKey: DEJVKXMHQGZZST-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) at 3 uM incubated for 1 hr in presence of ATP by FRET assay relative to control
Measurement: IC50 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 454.56, ALogP 1.33, HBA 9, HBD 2, PSA 109.34, QED 0.59