lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccc(-c2ccc3ncnc(N4CCc5ccccc54)c3n2)cc1)N1CCCC1
InChIKey: YAVNDOLVFFVVBX-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of Mnk2 (unknown origin) incubated for 60 mins in presence of ATP/substrateby HTRF assay
Measurement: IC50 = 196.3 nM (pChEMBL 6.710000038146973)
Descriptors: MW 421.5, ALogP 4.62, HBA 5, HBD 0, PSA 62.22, QED 0.48
Compound (SMILES): Cc1ccc(CNC(=O)c2cccn2Cc2ccc(F)cc2)cc1
InChIKey: XXBFEPMGUBDWID-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 322.38, ALogP 3.91, HBA 2, HBD 1, PSA 34.03, QED 0.76
Compound (SMILES): COc1cc2c(O[C@H]3CC[C@@H](N)CC3)ncnc2cc1OCc1ccccc1
InChIKey: SQMLTGNETHMAHV-CALCHBBNSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin)
Measurement: IC50 = 1765 nM (pChEMBL 5.75)
Descriptors: MW 379.46, ALogP 3.87, HBA 6, HBD 1, PSA 79.49, QED 0.7
Compound (SMILES): Cc1ccc2c(NS(=O)(=O)CC3CCCCC3)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
InChIKey: YUSFPCHJUOJPJT-DEOSSOPVSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of IRE1alpha RNase activity (Q470 to L977 residues) (unknown origin) expressed in Sf9 cells using mini-XBP-1 stem-loop RNA as substrate measured every 2 mins interval for 50 mins by FRET assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 586.76, ALogP 6.28, HBA 8, HBD 3, PSA 118.13, QED 0.21
Compound (SMILES): N[C@H]1CCN(c2ccnc3ccc(-c4ccc(C(F)(F)F)nc4)nc23)C1
InChIKey: KPHPXSWPALMBKV-LBPRGKRZSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of human PI4Kbeta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.36, ALogP 3.25, HBA 5, HBD 1, PSA 67.93, QED 0.76
Compound (SMILES): Cc1cc(OC(F)(F)F)ccc1Nc1cc2c(cn1)n(C)c(=O)n2C1CCCC1
InChIKey: BVIAIHURLWTGQE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2:PS as substrate in presence of ATP by ADP-Glo assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 406.41, ALogP 4.8, HBA 6, HBD 1, PSA 61.08, QED 0.68
Compound (SMILES): CN1CCN(c2cccc(-c3c(-c4cnn(C)c4)oc4ncnc(Oc5ccc(NC(=O)c6cccn(-c7ccc(F)cc7)c6=O)cc5)c34)c2)CC1
InChIKey: UTBNTDYEJRQXQB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) preincubated for 15 mins followed by substrate and ATP addition and measured after 3 hrs by ADP-Glo kinase assay
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 696.74, ALogP 6.38, HBA 11, HBD 1, PSA 123.55, QED 0.19
Compound (SMILES): COc1cc(C(=O)NCCCOc2cccc([C@](O)(C(=O)O[C@@H]3CCCN(C)C3)c3ccccc3)c2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: OPPIYDDWZLYOPO-LLNIBVGPSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-Cyanopindolol from human beta2 adrenoceptor assessed as inhibition constant incubated for 1 hrs by Microbeta scintillation counter
Measurement: Ki = 0.02512 nM (pChEMBL 10.600000381469727)
Descriptors: MW 799.32, ALogP 4.79, HBA 11, HBD 6, PSA 182.68, QED 0.06
Compound (SMILES): CC(=O)N1CCN(c2ccc(NCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: IVJYAAPLKJZDML-UHFFFAOYSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P10613
Assay: Inhibition of Candida albicans ATCC SC5314 CYP51 using lanosterol as substrate incubated for 30 mins by HPLC assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 530.46, ALogP 4.24, HBA 7, HBD 1, PSA 71.86, QED 0.49
Compound (SMILES): CCCCNc1nc(N)nc2ncn(Cc3ccc(CN4CCCC4)cc3OC)c12
InChIKey: JHUTWAAGYSPTFZ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-blue TLR cells measured for 18 to 19 hrs by SEAP reporter gene based assay
Measurement: EC50 = 24.66 nM (pChEMBL 7.610000133514404)
Descriptors: MW 409.54, ALogP 3.27, HBA 8, HBD 2, PSA 94.12, QED 0.52
Compound (SMILES): COc1cc(C2NCCc3c2[nH]c2ccccc32)ccc1OCc1ccc(F)cc1
InChIKey: PGAJFQVRIRSAHS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type GST-tagged EGFR catalytic domain (unknown origin) expressed in insect cells using poly(Glu-Tyr) as substrate incubated for 6 mins by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.47, ALogP 5.13, HBA 3, HBD 2, PSA 46.28, QED 0.49
Compound (SMILES): COC(=O)c1c[nH]c2cc(NC(=O)c3ccc4c(c3)OCCCO4)ccc12
InChIKey: ZGQFJEQKSDZEGB-UHFFFAOYSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6R0
Assay: Binding affinity to Escherichia coli FabH assessed as dissociation constant by Isothermal titration calorimetry method
Measurement: Kd = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 366.37, ALogP 3.37, HBA 5, HBD 2, PSA 89.65, QED 0.69
Compound (SMILES): O=C(NO)c1ccc(Cn2cnc3c(Nc4ccc(F)c(Cl)c4)ncnc32)cc1
InChIKey: QRUSZVPTAHHJJO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full-length recombinant human HDAC6 expressed in baculovirus infected Sf9 cells using RHKK(Ac)AMC as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 412.81, ALogP 3.53, HBA 7, HBD 3, PSA 104.96, QED 0.34
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: ZPMSZLAKCQZZNK-BIJRFUASSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO-K1 cells co-expressing G-alpha15 by calcium mobilization assay
Measurement: EC50 = 2835 nM (pChEMBL 5.550000190734863)
Descriptors: MW 706.8, ALogP -1.76, HBA 9, HBD 8, PSA 255.15, QED 0.15
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(-c3noc(CC4CCCN(Cc5cccc(F)c5C)C4)n3)cc2)cc1
InChIKey: CKTNIZYCEQGHRF-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human Sirt2 (56 to 356 residues) demyristoylation expressed in Escherichia coli BL21 (DE3) using ZMML as substrate incubated for 4 hrs in presence of NAD+ by fluorescence based microplate reader assay
Measurement: IC50 = 27700 nM (pChEMBL 4.559999942779541)
Descriptors: MW 528.63, ALogP 5.83, HBA 6, HBD 1, PSA 80.49, QED 0.29
Compound (SMILES): O=C(c1ccc(-c2ccc3ncc(-c4cc5ccccc5o4)n3n2)cc1)N1CCCCC1
InChIKey: DITKYYZRIWWAQK-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant MNK2 (unknown origin) using TATKSGSTTKNR as substrate preincubated for 15 mins followed by ATP addition and measured after 1 hr by ADP-glo kinase assay
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 422.49, ALogP 5.44, HBA 5, HBD 0, PSA 63.64, QED 0.39
Compound (SMILES): C[C@@H](c1cnn(C(C)(C)C)c(=O)c1OCCN1CCS(=O)(=O)CC1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: XSXCJDIOBXMDKV-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 600.68, ALogP 1.95, HBA 13, HBD 2, PSA 171.35, QED 0.32
Compound (SMILES): CC(C)c1cnn2c(NCc3cccc(N)c3)nc(OC3CCN(C)CC3)nc12
InChIKey: DNSNIVPZDDXYEL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 4518 nM (pChEMBL 5.340000152587891)
Descriptors: MW 395.51, ALogP 2.92, HBA 8, HBD 2, PSA 93.6, QED 0.62
Compound (SMILES): O=C1Nc2cccc(OC3CCN(C(=O)c4cccs4)CC3)c2/C1=C/c1ccc2[nH]cnc2c1
InChIKey: JNKDEHUPDHGMQZ-AQTBWJFISA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Inhibition of gQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 470.55, ALogP 4.8, HBA 5, HBD 2, PSA 87.32, QED 0.42
Compound (SMILES): NCC(=O)NCCCCCCCCn1nnc(-c2ccccc2)n1
InChIKey: VBNSXSQLBAVPFZ-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Bos taurus
UniProt: Q9TTK6
Assay: Inhibition of bovine plasma VAP-1 using 6-(5-Pheny1-2H-tetrazol-2-yl)hexan-1-amine as substrate measured after 30 mins by UV-HPLC analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 330.44, ALogP 1.76, HBA 6, HBD 2, PSA 98.72, QED 0.61
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3n[nH]c4ccccc34)nn2)nc(N)n1
InChIKey: PRNWKHVKVUHBPO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine 2B receptor overexpressed in HEK293 cells preincubated for 0.5 hrs followed by NECA stimulation by GloSensor cAMP assay
Measurement: IC50 = 41.7 nM (pChEMBL 7.380000114440918)
Descriptors: MW 407.44, ALogP 3.09, HBA 8, HBD 2, PSA 134.98, QED 0.47
Compound (SMILES): COc1cc(F)c(O[C@H]2CC[C@@H](C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIKey: BGRFEHKVYWXQTH-ZUURFULPSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6R6I6
Assay: Agonist activity at rat RXFP1 expressed in T-Rex-CHO-K1 cells assessed as stimulation of cAMP production incubated for 60 mins by HTRF assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 656.65, ALogP 4.93, HBA 7, HBD 3, PSA 148.1, QED 0.32
Compound (SMILES): CC(C)c1cc(-c2cc(C(=O)O)cn3cc(C(=O)N4CCN(S(=O)(=O)c5ccccc5)CC[C@H]4C(=O)NCCN4CCOCC4)nc23)ccc1C=O
InChIKey: VLFFMAJXRCZCDP-XIFFEERXSA-N
Target: Interleukin-1 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P01583
Assay: Antagonist activity at human recombinant His-tagged wild type IL-1 alpha assessed as inhibition of IL-1 alpha/Alexa 647 labeled human IL-1R1 (1 to 332) interaction preincubated with IL-1 alpha for 1 hr followed by IL-1R1 addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 730.84, ALogP 2.99, HBA 10, HBD 2, PSA 170.93, QED 0.22
Compound (SMILES): NCC(=O)NCCCCCCn1nnc(-c2ccc(Cl)cc2)n1
InChIKey: PVGVIWBIGZJYMQ-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Bos taurus
UniProt: Q9TTK6
Assay: Inhibition of bovine plasma VAP-1 using 6-(5-Pheny1-2H-tetrazol-2-yl)hexan-1-amine as substrate measured after 30 mins by UV-HPLC analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 336.83, ALogP 1.63, HBA 6, HBD 2, PSA 98.72, QED 0.68
Compound (SMILES): CC(C)c1ccc([C@](O)(c2cncc(N3CC(C(C)C)CC3=O)c2)C2(C)CN(C)C2)cc1
InChIKey: QFRVHDRPTZLYKP-YQAGWJQESA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at CCR6 in human whole blood assessed as inhibition of CCL20-stimulated receptor internalization in lymphocytes incubated for 30 mins by flow cytometry
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 435.61, ALogP 4.4, HBA 4, HBD 1, PSA 56.67, QED 0.73
Compound (SMILES): C#CCN(C)C(=O)c1cncc(-c2cnc3[nH]cc(-c4cc(C=O)c(C#C)cc4OC)c3c2)c1
InChIKey: RBNIMBYYMAPEKV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant ABL kinase (unknown origin) assessed as inhibition constant
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 448.48, ALogP 3.8, HBA 5, HBD 1, PSA 88.18, QED 0.36
Compound (SMILES): O=C(NO)[C@H](Cc1ccc(Oc2ccccc2)cc1)n1cc(CNS(=O)(=O)c2ccc(-c3ccccn3)s2)nn1
InChIKey: XAZJLAPNVJOSFR-DEOSSOPVSA-N
Target: Interleukin-1 receptor antagonist protein (SINGLE PROTEIN), Homo sapiens
UniProt: P18510
Assay: Inhibition of IRAP (unknown origin) using L-AMC as substrate
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 576.66, ALogP 3.96, HBA 10, HBD 3, PSA 148.33, QED 0.16
Compound (SMILES): CC(=O)N[C@H]1Cc2ccc(cc2)OC/C=C\CNC(=O)CC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: LNIRCTXHOVOSQG-CJMRSYTISA-N
Target: Transmembrane protease serine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15393
Assay: Inhibition of N-terminal 6His-tagged human recombinant TMPRSS2 (106 to 492 residues) using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 789.96, ALogP 1.84, HBA 10, HBD 8, PSA 246.59, QED 0.05
Compound (SMILES): Cc1noc(C)c1-c1cnc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cn12
InChIKey: XAYKXFKXJMJJHN-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant MNK2 (unknown origin) using TATKSGSTTKNR as substrate preincubated for 15 mins followed by ATP addition and measured after 1 hr by ADP-glo kinase assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 402.45, ALogP 3.75, HBA 6, HBD 0, PSA 72.87, QED 0.52
Compound (SMILES): N#Cc1ccc2cc1OC/C=C\CNc1ncc(C(=O)N[C@H]3CCNC3)c(n1)N2
InChIKey: VRGJIZUIODIMGX-OYADATRGSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) by MCE assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 391.44, ALogP 1.54, HBA 8, HBD 4, PSA 123.99, QED 0.57
Compound (SMILES): COc1cc(C(=O)NCCCOc2cccc([C@](O)(C(=O)O[C@@H]3CCCN(C)C3)c3ccccc3)c2)ccc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: BZZXNLIQFMRDFS-ISNMHEGYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-Cyanopindolol from human beta2 adrenoceptor assessed as inhibition constant incubated for 1 hrs by Microbeta scintillation counter
Measurement: Ki = 0.01585 nM (pChEMBL 10.800000190734863)
Descriptors: MW 764.88, ALogP 4.14, HBA 11, HBD 6, PSA 182.68, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1Cc1cccc(Cl)c1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: YIQVWMFFJUXIPC-WXEDCJPGSA-M
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 617.12, ALogP 1.19, HBA 8, HBD 5, PSA 191.44, QED 0.2
Compound (SMILES): COc1cc(C2CCCNC2)c(OC)cc1C
InChIKey: HXDQVNPJVZMKTC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2AR expressed in HEK293 cells incubated upto 90 sec by Fluo-4 AM dye based Ca2+ imaging assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 235.33, ALogP 2.48, HBA 3, HBD 1, PSA 30.49, QED 0.87
Compound (SMILES): CC(=O)NCC(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: HBEPKRLLPPJNHO-NJYVYQBISA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd > 51800 nM (pChEMBL 4.285999774932861)
Descriptors: MW 452.51, ALogP -0.04, HBA 5, HBD 4, PSA 141.83, QED 0.44
Compound (SMILES): Cn1cc(C(=O)O)c2ccc(N3CC4(CC(OCc5c(-c6ccccc6OC(F)(F)F)noc5C5CC5)C4)C3)cc21
InChIKey: HTNUKJCYFMMMHU-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD expressed in HEK293T cotransfected with FXRE-luciferase reporter plasmid by luciferase reporter gene assay
Measurement: EC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 567.56, ALogP 6.49, HBA 7, HBD 1, PSA 89.96, QED 0.26
Compound (SMILES): CNC(=O)NCC(C)c1c2n(c3ccc(OC)cc13)CCc1ccccc1-2
InChIKey: KYCJMVOQUGSQKK-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity to human MT2 receptor assessed as inhibition constant
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 363.46, ALogP 3.91, HBA 3, HBD 2, PSA 55.29, QED 0.74
Compound (SMILES): COc1cccc(Nc2nccc(N3CCCn4nc(C#CC(C)(O)c5nccs5)cc43)n2)n1
InChIKey: WXOPUOQYHDIXDV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase assay
Measurement: IC50 = 4.43 nM (pChEMBL 8.350000381469727)
Descriptors: MW 474.55, ALogP 3.08, HBA 11, HBD 2, PSA 114.11, QED 0.42
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O
InChIKey: AHSGKBFCUVLHDJ-KZAUDZKBSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Antagonist activity at human alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential measured after 5 mins by two electrode voltage-clamp electrophysiology method
Measurement: IC50 = 1286 nM (pChEMBL 5.889999866485596)
Descriptors: MW 1731.01
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(OCc2ccccc2)cc1
InChIKey: PZYZRCSOQJXWLA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured for 10 mins by Ellman's method
Measurement: IC50 = 86440 nM (pChEMBL 4.059999942779541)
Descriptors: MW 400.52, ALogP 4.66, HBA 3, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): CCC[C@@H](NC(=O)c1cccc(OCc2cccnc2)c1)C(=O)O
InChIKey: GGLWIFQUSKWUCW-MRXNPFEDSA-N
Target: Probable G-protein coupled receptor 132 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNW8
Assay: Agonist activity at human G2A expressed in CHO-K1 cells co-expressing human GNA11 assessed as accumulation of IP-1 incubated for 90 mins by HTRF based FRET assay
Measurement: EC50 = 40738.03 nM (pChEMBL 4.389999866485596)
Descriptors: MW 328.37, ALogP 2.64, HBA 4, HBD 2, PSA 88.52, QED 0.78
Compound (SMILES): COc1ccc(-c2nc3c4cc(-c5ccc(OC)cc5)oc4ccn3n2)cc1
InChIKey: YECGRAQTLVCPOP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by kinase profiling assay
Measurement: IC50 = 57960 nM (pChEMBL 4.239999771118164)
Descriptors: MW 371.4, ALogP 4.83, HBA 6, HBD 0, PSA 61.79, QED 0.45
Compound (SMILES): COc1ccc(-n2c(SCC(=O)Nc3ccc(-c4nc5ccccc5[nH]4)cc3)nc3ccccc3c2=O)cc1
InChIKey: LILKBHISWMICTA-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-RAF (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 533.61, ALogP 5.67, HBA 7, HBD 2, PSA 101.9, QED 0.2
Compound (SMILES): CC(=O)Nc1cccc(CNc2nc(OC3CCN(C)CC3)nc3c(C(C)C)cnn23)c1N(C)C
InChIKey: JVJOVGZWOUPWTG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 21943 nM (pChEMBL 4.659999847412109)
Descriptors: MW 480.62, ALogP 3.36, HBA 9, HBD 2, PSA 99.92, QED 0.51
Compound (SMILES): O=C1Nc2cccc([N+](=O)[O-])c2/C1=C/c1ccc2[nH]cnc2c1
InChIKey: RXNWJBDYQXYYQW-POHAHGRESA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Inhibition of gQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 306.28, ALogP 2.96, HBA 4, HBD 2, PSA 100.92, QED 0.43
Compound (SMILES): O=C(/C=C/C=C/c1ccc2c(c1)OCO2)NCCC1CCN(Cc2ccccc2)CC1
InChIKey: KXSVZFFAFCTTLS-REZHQCRGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured for 10 mins by Ellman's method
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 418.54, ALogP 4.4, HBA 4, HBD 1, PSA 50.8, QED 0.51
Compound (SMILES): CC(C)c1ccc(-c2nc(C(=O)NC(=N)N)c(N)nc2N(C)CCO)cc1
InChIKey: QCGYAVWQLAEHPC-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of rat NHE1 expressed in Chinese hamster ovary cells (AP-1) measured after 9 mins by BCECF-AM staining based NH4Cl pre-pulse method
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 371.45, ALogP 0.9, HBA 7, HBD 5, PSA 154.24, QED 0.37
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCNC(C)=O)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C
InChIKey: XELXCJSWGYTILK-MDAYSTJASA-N
Target: ATPase family AAA domain-containing protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULI0
Assay: Binding affinity to human ATAD2B BRD assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 2559.98
Compound (SMILES): C=CC(=O)Nc1ccc(Cn2cnc3c(-c4ccccc4)ncnc32)cc1
InChIKey: SIDXAOMKSAWATD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) by ELISA
Measurement: IC50 = 3.74 nM (pChEMBL 8.430000305175781)
Descriptors: MW 355.4, ALogP 3.67, HBA 5, HBD 1, PSA 72.7, QED 0.55
Compound (SMILES): O=C(Nc1ccc(C2NCCc3c2[nH]c2ccccc32)cc1)c1ccc(F)c(C(F)(F)F)c1
InChIKey: KYIMWIPDGWRUPW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type GST-tagged EGFR catalytic domain (unknown origin) expressed in insect cells using poly(Glu-Tyr) as substrate incubated for 6 mins by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 453.44, ALogP 5.81, HBA 2, HBD 3, PSA 56.92, QED 0.34
Compound (SMILES): CCc1nnc(NC(=O)CSc2nc(-c3ccc(C)cc3)cc(-c3ccc(OC)cc3)c2C#N)o1
InChIKey: FXCWNFYZNXLSNU-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Inhibition of GST-tagged human FKBP52 expressed in Escherichia coli BL21 (DE3) using NH2-EDASRMEEVD-COOH peptide as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Alpha Screen assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 485.57, ALogP 5.28, HBA 8, HBD 1, PSA 113.93, QED 0.34
Compound (SMILES): Cc1cc(OC(C)(C)C(=O)O)ccc1CN1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIKey: HRDDDQAXRQAEKP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in African green monkey COS-7 cells co-transfected with pGL4.35 and pBIND reporter gene plasmid assessed as receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.47, ALogP 4.58, HBA 4, HBD 1, PSA 53.01, QED 0.72
Compound (SMILES): O=C(Nc1cccc(-n2cccc2)c1)N1CC=C(c2ncnc3[nH]cc(C4CC4)c23)CC1
InChIKey: RYYHCXZWRDDPPO-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) assessed as inhibition constant by LanthScreen Eu kinase binding assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 424.51, ALogP 4.95, HBA 4, HBD 2, PSA 78.84, QED 0.49
Compound (SMILES): COc1cc(Cl)ncc1NC(=O)C1(c2ncccc2C(C)C)CN(S(N)(=O)=O)C1
InChIKey: UMCDDCBQSMGGIN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate in presence of NADPH-regenerating system by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 439.93, ALogP 1.66, HBA 6, HBD 2, PSA 127.51, QED 0.66
Compound (SMILES): Cl.Cl.Cl.O=C(CN1CCNCC1)NCC1(Cc2cccc3ccccc23)CCN(Cc2ccccc2)CC1
InChIKey: SEYYHHBJDFTYKT-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]-EYF from monoclonal human NPFF2 receptor expressed in CHO cells incubated for 1 hr by competitive radioligand binding assay
Measurement: Ki = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 470.66, ALogP 3.69, HBA 4, HBD 2, PSA 47.61, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC1CCN(Cc2ccco2)C1=O)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: QXKWOMXFWNDNIR-OLOOMHLZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 490.56, ALogP 0.98, HBA 7, HBD 3, PSA 147.05, QED 0.37
Compound (SMILES): COc1cc(F)c([C@H]2CC(=O)NC[C@@H]2NC(=O)Nc2ccc(Cl)cc2)c(F)c1
InChIKey: RVKWNMIEOCBZOY-BBRMVZONSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Measuring Agonistic Activity of Compounds in hFPR1-Gα15-CHO and hFPR2-Aq-CHO Cell: Cryo-vial containing 6×106 cells (hFPR1-Gα15-CHO or hFPR2-Aq-CHO) was thawed in a 37° C. water bath. Cells were suspended in 10 ml of respective complete growth media (F12(1×) HAM media (Gibco; Cat#11765); 10% HI-FBS (Gibco; Cat#10082); 0.1 mg/ml Hygromycin B (Invitrogen; Cat#10687-010) [for hFPR1 only]; 0.2 mg/ml Zeocin (Invitrogen; Cat#R25001) [for hFPR1 only]; 0.4 mg/ml Geneticin (Gibco; Cat#10131) [for hFPR2-Aq only]; 0.25 mg/ml Zeocin (Invitrogen; Cat#R25001) [for hFPR2-Aq only]) in a 15 ml centrifuge tube. The cell viability was checked with the help of Trypan Blue dye. Upon washing the cells, those were plated in a 384-well sterile clear bottom black plate (Greiner Bioone Cat#781091) so that, each well contained 10,000 cells in 40 μl complete growth media. The plate was incubated in a 5% CO2 incubator at 37° C. for 18 hours.Before assay on the next day, the cell plating media was removed from each well of the plate by decanting and gentle tapping. 30 μl, 0.11 of 0.5× Calcium 5 dye solution (0.5×FLIPR Calcium 5 dye (Molecular devices Cat# R8186); HBSS (Invitrogen; Cat#14025); 20 mM HEPES (Sigma; Cat#H0887); 2.5 mM Probenecid (Sigma; Cat#P8761); 0.025% Pluronic F-127 (Sigma; Cat#P2443); pH adjusted to 7.4) was added to each well. The plate was then incubated at 37° C. for 30 minutes. Following which the plate was equilibrated at room temperature for 10 minutes before placing it in a 384 well FLIPR for assay. Compounds were dissolved in DMSO and serially diluted following 11 point half log (3.16 fold) dilution with a starting concentration of 2 mM (Final assay concentration 10 μM). Aliquots of above mentioned each dilution was mixed with assay buffer (HBSS (Invitrogen; Cat#14025); 20 mM HEPES (Sigma; Cat#H0887); 2.5 mM Probenecid (Sigma; Cat#P8761); 0.05% gelatin (Sigma; Cat#G1890); 0.1% BSA (Sigma; Cat#A3059); pH adjusted to 7.4) just before performing the assay. Compounds were added to the respective wells of the assay ready cell plate with the help of the FLIPR (FLIPR Tetra) and fluorescence readings were captured for 5 minutes to measure any agonistic response of the compounds. The increase in fluorescence readings from the basal reading in presence of the compounds were compared with that of the control wells (wells having no compound) to calculate the agonistic activity of the compounds. The EC50 values of the compounds were determined using the Graph pad Prism software.
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 409.82, ALogP 3.42, HBA 3, HBD 3, PSA 79.46, QED 0.72
Compound (SMILES): CCC(=O)Nc1ccc(CNc2nc(NC(CO)CO)nc3c(C(C)C)cnn23)cc1
InChIKey: NPJXEUKGIZEGCB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 206.7 nM (pChEMBL 6.679999828338623)
Descriptors: MW 427.51, ALogP 1.97, HBA 9, HBD 5, PSA 136.7, QED 0.33
Compound (SMILES): COCCCNC(=O)c1ccc(Cn2c(SCC3CCCCC3)nc3ccncc32)cc1
InChIKey: LTXWWIVWBSTMRY-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Binding affinity to LRR domain of NLRP3 (unknown origin) by isothermal titration calorimetry (ITC) analysis
Measurement: Kd = 6410 nM (pChEMBL 5.190000057220459)
Descriptors: MW 452.62, ALogP 4.92, HBA 6, HBD 1, PSA 69.04, QED 0.35
Compound (SMILES): Cc1ccc(S(C)(=O)=O)cc1Nc1cc2c(cn1)n(C)c(=O)n2C1CCCC1
InChIKey: SZJQPMPJULBZRG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2:PS as substrate in presence of ATP by ADP-Glo assay
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 400.5, ALogP 3.31, HBA 7, HBD 1, PSA 85.99, QED 0.73
Compound (SMILES): Cc1nn(C(C)c2cnn(Cc3ccccc3)c(=O)c2C2CCCC2)c2ncnc(N)c12
InChIKey: QSLXGJIKQCTSBV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 429.53, ALogP 3.59, HBA 8, HBD 1, PSA 104.51, QED 0.52
Compound (SMILES): C=CCOC(=O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C1CCCCC1)[C@@H](C)O)C(N)=O
InChIKey: OESLNNAWBJAPKY-WSQJATAQSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of Plasmodium vivax SUB1 catalytic domain
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 753.81, ALogP -3.05, HBA 12, HBD 9, PSA 318.59, QED 0.03
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](n2c(-c3ccccc3)cs/c2=N\N=C\c2cc(=O)oc3ccc(OCC(C)C)cc23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: LVVDGEBSLLMNFJ-YNDZYHOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 749.8, ALogP 4.55, HBA 16, HBD 0, PSA 183.52, QED 0.06
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCc1ccc(CNC(=O)/C=C/c3cccnc3)cc1)c1nnc(C)n1-2
InChIKey: YXHSJKJXDFMOJU-MEQIQYKBSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) by fluorescence based assay
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 650.21, ALogP 6.23, HBA 8, HBD 2, PSA 114.16, QED 0.18
Compound (SMILES): C[C@@H](c1cnn(C(C)(C)C)c(=O)c1Cl)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: AYKQXBORIBUYFH-JTQLQIEISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 457.9, ALogP 3.49, HBA 9, HBD 2, PSA 124.74, QED 0.48
Compound (SMILES): C[C@@H](COCCC(=O)N1CCN(c2cnc(C(=O)NO)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: BBLXCPDKVSEZAC-LBPRGKRZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal 6his-tagged human recombinant HDAC1 (1 to 482 residues) preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 > 1250 nM (pChEMBL 5.9029998779296875)
Descriptors: MW 514.47, ALogP 0.25, HBA 10, HBD 4, PSA 165.67, QED 0.21
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(OCc3cn(CCCCNC(=O)Oc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nn3)cc2)CC[C@H](Cc2ccccc2)NC1=O
InChIKey: ZBBYOERXFYPZCQ-HFKWXSIISA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 92.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 1028.18
Compound (SMILES): N=C(CCl)NCCC[C@H](NC(=O)c1cc2c(cn1)[nH]c1ccccc12)C(=O)NCc1ccccc1
InChIKey: OMNPZEKDRDIEOQ-NRFANRHFSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of PAD4 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by colorimetric analysis
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 491, ALogP 3.72, HBA 4, HBD 5, PSA 122.76, QED 0.1
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=S)Nc3ccc(S(N)(=O)=O)cc3)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O
InChIKey: MUPGSGHFTKRBQV-PDOICOKGSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 (alpha) catalytic activity assessed as inhibition constant by CO2 hydration - stopped-flow kinetic assay
Measurement: Ki = 73.7 nM (pChEMBL 7.130000114440918)
Descriptors: MW 579.68, ALogP 0.7, HBA 8, HBD 6, PSA 191.16, QED 0.2
Compound (SMILES): C[C@H](CCc1nnn(C)n1)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)C3CC[C@]12C
InChIKey: JOMCJFLISYXJBY-WGOHMGPJSA-N
Target: Nuclear hormone receptor isoform A (SINGLE PROTEIN), Strongyloides stercoralis
UniProt: A0A0K0EQJ4
Assay: Agonist activity at GST-tagged Strongyloides stercoralis DAF-12 LBD incubated for 0.5 hrs in presence of biotinylated SRC1 and SRC2 by Alphascreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.61, ALogP 4.93, HBA 5, HBD 0, PSA 60.67, QED 0.66
Compound (SMILES): O=C(N[C@H](CCc1ccccc1)C(=O)O)c1cccc(OCc2cccnc2)c1
InChIKey: ODRFIMKPHNRVES-OAQYLSRUSA-N
Target: Probable G-protein coupled receptor 132 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNW8
Assay: Agonist activity at human G2A expressed in CHO-K1 cells co-expressing human GNA11 assessed as accumulation of IP-1 incubated for 90 mins by HTRF based FRET assay
Measurement: EC50 = 11994.99 nM (pChEMBL 4.920000076293945)
Descriptors: MW 390.44, ALogP 3.48, HBA 4, HBD 2, PSA 88.52, QED 0.58
Compound (SMILES): CCCCS(=O)(=O)Cc1nc2c(nc1CS(=O)(=O)CCCC)C(=O)c1ccccc1C2=O
InChIKey: PJEIHIFGHJVNGO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Inhibition of USP8 (unknown origin) using Di-Ub IQF K48-02 as substrate preincubated for 30 mins followed by substrate addition by high-throughput assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 478.59, ALogP 2.68, HBA 8, HBD 0, PSA 128.2, QED 0.43
Compound (SMILES): CC(C)Oc1ccc(-c2ccc(N(CCOC(F)F)C(=O)[C@@H]3C[C@H]3c3ccncn3)c3c2cnn3C)cc1
InChIKey: BZJPCUQQPJJBTP-FGZHOGPDSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at human GPR88 transfected in HEK293 cells incubated for 10 mins by Gi1 BRET assay
Measurement: EC50 = 951 nM (pChEMBL 6.019999980926514)
Descriptors: MW 521.57, ALogP 5.19, HBA 7, HBD 0, PSA 82.37, QED 0.29
Compound (SMILES): Cc1cc(O)ccc1Nc1cc2c(cn1)n(C)c(=O)n2C1CCCC1
InChIKey: NXVVYRYBOAFGHA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2:PS as substrate in presence of ATP by ADP-Glo assay
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 338.41, ALogP 3.61, HBA 6, HBD 2, PSA 72.08, QED 0.72
Compound (SMILES): CCC(=O)Nc1ccc(CNc2nc(NC3CCN(C)CC3)nc3c(C(C)C)cnn23)cc1
InChIKey: RULLFMXSDPINFN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 793.2 nM (pChEMBL 6.099999904632568)
Descriptors: MW 450.59, ALogP 3.71, HBA 8, HBD 3, PSA 99.48, QED 0.48
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc(Cl)c(-c3cnn(C4CCOCC4)c3)n2)CC1
InChIKey: UNMIAKOXZHWRSV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of N-terminal GST-tagged full length human CDK1 (1 to 297 residues)/human Cyclin B1 (1 to 433 residues) expressed in baculovirus infected Sf21 cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 1021 nM (pChEMBL 5.989999771118164)
Descriptors: MW 440.96, ALogP 2.18, HBA 8, HBD 1, PSA 102.24, QED 0.76
Compound (SMILES): Clc1ccc(Sc2nc3ccccc3c3[nH]c(C4CCCCC4)nc23)cc1Cl
InChIKey: NJTDKCQCTGTMOE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 428.39, ALogP 7.62, HBA 3, HBD 1, PSA 41.57, QED 0.36
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)Nc3ccc(S(N)(=O)=O)cc3Cl)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: WUEVIWNEEFXDQP-PDOICOKGSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 (alpha) catalytic activity assessed as inhibition constant by CO2 hydration - stopped-flow kinetic assay
Measurement: Ki = 241.8 nM (pChEMBL 6.619999885559082)
Descriptors: MW 582.06, ALogP 1.48, HBA 7, HBD 5, PSA 188, QED 0.3
Compound (SMILES): NC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)Cc1cnco1
InChIKey: DLVPSJMPXZPZEK-FCEUIQTBSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd > 51800 nM (pChEMBL 4.285999774932861)
Descriptors: MW 462.51, ALogP 1.06, HBA 6, HBD 3, PSA 138.76, QED 0.46
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4[nH]nc(-c5ccc6c(c5)OCCO6)c4c3)cc2)CC1
InChIKey: JNCFZEVZRYWROV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat cells assessed as decrease in SLP-76 phosphorylation at Ser376 incubated for 1 hr by ELISA
Measurement: IC50 = 534.65 nM (pChEMBL 6.269999980926514)
Descriptors: MW 427.51, ALogP 3.81, HBA 6, HBD 1, PSA 66.51, QED 0.54
Compound (SMILES): O=C(NCCCOc1cccc([C@](O)(C(=O)OCC2CCN(Cc3ccccc3)CC2)c2ccccc2)c1)c1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1
InChIKey: DGTRJTZMXLDJAT-JUFRVMORSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-Cyanopindolol from human beta2 adrenoceptor assessed as inhibition constant incubated for 1 hrs by Microbeta scintillation counter
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 824.98, ALogP 5.95, HBA 10, HBD 6, PSA 173.45, QED 0.04
Compound (SMILES): CC[C@@H](CO)Nc1nc(NCc2ccc(NC(=O)C3CCOCC3)cc2)n2ncc(C(C)C)c2n1
InChIKey: ZWWTZNLYKPWLQS-IBGZPJMESA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 358.4 nM (pChEMBL 6.449999809265137)
Descriptors: MW 481.6, ALogP 3.41, HBA 9, HBD 4, PSA 125.7, QED 0.35
Compound (SMILES): O=C(NCCCOc1cccc([C@](O)(C(=O)OCC2CCN(C3CCC3)CC2)c2ccccc2)c1)c1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1
InChIKey: HUDVPJKSUCDACK-UYKAELIGSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-Cyanopindolol from human beta2 adrenoceptor assessed as inhibition constant incubated for 1 hrs by Microbeta scintillation counter
Measurement: Ki = 0.02512 nM (pChEMBL 10.600000381469727)
Descriptors: MW 788.94, ALogP 5.3, HBA 10, HBD 6, PSA 173.45, QED 0.05
Compound (SMILES): Cc1ccc(-c2nc(C(=O)N[C@@H](CCCNC(=N)CCl)C(=O)NCc3ccccc3)cc3c2[nH]c2ccccc23)cc1
InChIKey: KZUGVCMKFKXKJX-MHZLTWQESA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of PAD4 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by colorimetric analysis
Measurement: IC50 = 10030 nM (pChEMBL 5)
Descriptors: MW 581.12, ALogP 5.69, HBA 4, HBD 5, PSA 122.76, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: YFQOHYGJBXNKKX-OXNKRTJPSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human CTR expressed in Baby hamster kidney cells incubated for 3 hrs followed by medium replacement without compound measured after 30 mins by luciferase reporter assay
Measurement: EC50 = 2.19 nM (pChEMBL 8.65999984741211)
Descriptors: MW 3929.33
Compound (SMILES): O=c1cnc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n1C1CCCC1
InChIKey: BYJLIXXRIFPQTH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin)
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 391.48, ALogP 2.45, HBA 8, HBD 2, PSA 87.97, QED 0.71
Compound (SMILES): CC(O)(C#Cc1cc2n(n1)CCCN2c1ccnc(Nc2ccc(F)cn2)n1)c1nccs1
InChIKey: OMIUULYDNOQSIP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase assay
Measurement: IC50 = 8.34 nM (pChEMBL 8.079999923706055)
Descriptors: MW 462.51, ALogP 3.21, HBA 10, HBD 2, PSA 104.88, QED 0.45
Compound (SMILES): O=C(Cn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O)Nc1ccc(Br)cc1
InChIKey: ARHCNTIVEXPAPD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition by DTNB based Ellman's colorimetric method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.32, ALogP 4.37, HBA 5, HBD 1, PSA 76.88, QED 0.48
Compound (SMILES): COc1cncc(C(O)(c2ccc(OC(F)(F)F)cc2)C2(C)CN(C)C2)c1
InChIKey: QXLYDXQRLPSIKM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells assessed as inhibition of channel current at holding potential of -80 mV by QPatch assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 382.38, ALogP 3.18, HBA 5, HBD 1, PSA 54.82, QED 0.86
Compound (SMILES): C#CC(=O)N(c1ccc(-c2ccccc2)cc1)[C@@H](C(=O)N[C@@H](C)c1ccccc1)c1cccnc1
InChIKey: STZSMNMPHCLEPA-PZGXJGMVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of MPro of SARS CoV-2 BetaCoV/Wuhan/WIV04/2019 incubated for for 2 hrs in presence of substrate by FRET assay
Measurement: Ki = 11.77 nM (pChEMBL 7.929999828338623)
Descriptors: MW 459.55, ALogP 5.33, HBA 3, HBD 1, PSA 62.3, QED 0.38
Compound (SMILES): COc1ccc(/C=C/C(=N)/C=C2/C(=O)Nc3cc(Br)ccc32)cc1
InChIKey: BJBDVWJMRSHUFX-CJGXPUDKSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human full length-His6 tagged PIM2 (1 to 311 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant using RSRHSSYPAGT as peptide substrate incubated for 10 mins in presence of [gamma-32P]ATP by radiometric scintillation assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 383.25, ALogP 4.53, HBA 3, HBD 2, PSA 62.18, QED 0.6
Compound (SMILES): Cc1nc[nH]c1/C=C1\C(=O)Nc2ccc(NC(=O)c3ccccc3)cc21
InChIKey: FDJSILGLKCJVAQ-YBEGLDIGSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of recombinant human TLK2 (388 to end residues) using myelin basic protein as substrate incubated for 2 hrs in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 344.37, ALogP 3.46, HBA 3, HBD 3, PSA 86.88, QED 0.64
Compound (SMILES): CC(=O)c1ccc2[nH]c(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2c1
InChIKey: KVWIBTWIQNUDAW-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of PLD2 (unknown origin)
Measurement: IC50 = 15.15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 414.31, ALogP 5.66, HBA 2, HBD 2, PSA 61.96, QED 0.43
Compound (SMILES): CN1CC(C#N)(C(O)(c2ccc(OC(F)(F)F)cc2)c2cccc(Cl)c2)C1
InChIKey: MGFXFWWOKCCMTC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells assessed as inhibition of channel current at holding potential of -80 mV by QPatch assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 396.8, ALogP 3.93, HBA 4, HBD 1, PSA 56.49, QED 0.85