lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSc1ccc(C2c3c(n[nH]c3C)Oc3nc4c(c(N)c32)CCCC4)cc1
InChIKey: OQQWRJDNABQZIU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured every 5 mins for 15 mins by spectrophotometric method
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 378.5, ALogP 4.58, HBA 5, HBD 2, PSA 76.82, QED 0.5
Compound (SMILES): COCCCCc1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)nc2n1CCCC2
InChIKey: HUXKULGVQNSQNT-YADHBBJMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma by radioimmunoassay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 503.69, ALogP 2.12, HBA 7, HBD 1, PSA 88.93, QED 0.49
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(O)c1)NC(=O)c1cccc(C(F)(F)F)c1
InChIKey: CIPOOLZFAFCOLW-INIZCTEOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-L-R-AMC as substrate preincubated for 5 mins followed by substrate addition measured over 5 mins by spectrophotometric method
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 391.35, ALogP 2.39, HBA 4, HBD 3, PSA 102.22, QED 0.66
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)C1CC1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: KHOKDGAYAONVDY-NELKFLMZSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Displacement of (S)-N1-((19S,22S)-26-Amino-19-carbamoyl-1-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)-1,13,21-trioxo-5,8,11-trioxa-2,14,20-triazahexacosan-22-yl)-2-((2S,5S,8S,11S,14S,17S,20S,23S,26S)-2-(3-amino-3-oxopropyl)-5,20-bis(4-aminobutyl)-14-benzyl-23-((S)-sec-butyl)-11-(hydroxymethyl)-8,17-diisobutyl-26-(naphthalen-2-ylmethyl)-4,7,10,13,16,19,22,25,28-nonaoxo-3,6,9,12,15,18,21,24,27-nonaazanonacosanamido)pentanediamide from recombinant N-terminal His6-tagged human DCN1 (58 to 259 residues) expressed in Escherichia coli Rosetta2 cells after 30 mins by fluorescence polarization assay
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 636.84, ALogP 2.44, HBA 6, HBD 6, PSA 185.51, QED 0.13
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(C2=NN(C(C)=O)C(c3cccc([N+](=O)[O-])c3)O2)cc1
InChIKey: BZLAZYNBSCZGPD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 assessed as reduction in CO2 hydration pretreated for 15 mins followed by CO2 addition measured for 10 to 100 sec by Line-Weaver Burk plot analysis
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 432.41, ALogP 1.66, HBA 8, HBD 1, PSA 148.28, QED 0.56
Compound (SMILES): CN(C)/N=C1/CN(CC(=O)Nc2cccc(-c3cnn(C)c3)c2)C(=O)C(Cc2ccccc2Cl)CN1
InChIKey: KVTQCHZUXQFQGP-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Mus musculus
UniProt: Q91VE3
Assay: Inhibition of mouse KLK7 using MOCAcArg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 508.03, ALogP 2.84, HBA 6, HBD 2, PSA 94.86, QED 0.48
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)n(C(C)C)c(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)c1
InChIKey: HPMZWNAUYGUQTC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus expression system using Poly(Glu,Tyr)4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 554.66, ALogP 3.45, HBA 10, HBD 2, PSA 117.39, QED 0.33
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(Cc3ccc(C(F)(F)F)cc3)[C@@H](C)C2)c1
InChIKey: OLXIOSRXCGIVKZ-INIZCTEOSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human liver PHGDH expressed in Escherichia coli Rosetta (DE3)pLysS using 3-phosphoglycerate as substrate after 20 mins in presence of NAD+ by resazurin fluorescence based PSAT1/diaphorase/PSPH coupled enzyme assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 422.52, ALogP 4.62, HBA 3, HBD 1, PSA 31.4, QED 0.73
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4cccc5nc6c(c(N)c45)CCCC6)CC3)c2c1
InChIKey: LAMAZEAPYUFTOT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate after 20 mins by by Ellman's method
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 478.64, ALogP 5.19, HBA 5, HBD 2, PSA 84.97, QED 0.37
Compound (SMILES): Nc1nn(-c2ccccc2)nc1C(=O)NCc1ccccc1
InChIKey: BLSMIHZTCPTEDB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from A2A receptor in human HeLa cell membranes after 30 mins by beta-scintillation counting method
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 293.33, ALogP 1.78, HBA 5, HBD 2, PSA 85.83, QED 0.77
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)n(C)c(=O)c3cnc(Nc4ccc(N5CCOCC5)cc4OC)nc32)c1
InChIKey: GLOWZYZDMOCQKB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R/T790M double mutant expressed in baculovirus expression system using Poly(Glu,Tyr)4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 529.56, ALogP 2.19, HBA 11, HBD 2, PSA 132.61, QED 0.35
Compound (SMILES): Fc1ccccc1-c1c[nH]c2ccc(-c3cncc(N4CCCNCC4)n3)cc12
InChIKey: CNJCQHGFLOVMGJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: IC50 = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 387.46, ALogP 4.23, HBA 4, HBD 2, PSA 56.84, QED 0.55
Compound (SMILES): CN(C)S(=O)(=O)c1cc(F)ccc1CNC(=O)c1nc2n(c(=O)c1O)CCCC21CCCC1
InChIKey: APRAMCVZFQMZQM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 478.55, ALogP 1.87, HBA 7, HBD 2, PSA 121.6, QED 0.68
Compound (SMILES): CC1(C)c2cccc(C(=O)NO)c2CN1c1cnc(C(F)(F)F)cn1
InChIKey: XCLPBILTRRWOIL-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of NanoLuc-tagged HDAC11 (unknown origin) by BRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 352.32, ALogP 2.87, HBA 5, HBD 2, PSA 78.35, QED 0.64
Compound (SMILES): N#CCNC(=O)[C@@H](NC(=O)c1ccc(F)cc1)C1CCCCC1
InChIKey: CANPLDHAUINMKT-HNNXBMFYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-L-R-AMC as substrate preincubated for 5 mins followed by substrate addition measured over 5 mins by spectrophotometric method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 317.36, ALogP 2.14, HBA 3, HBD 2, PSA 81.99, QED 0.82
Compound (SMILES): Cc1cc(F)ccc1CNC(=O)c1nc2n(c(=O)c1O)CCOC2(C)C
InChIKey: FUAAWFQZWQTORD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 361.37, ALogP 1.59, HBA 6, HBD 2, PSA 93.45, QED 0.87
Compound (SMILES): CN(C)CCNc1cncc(-c2ccc3[nH]cc(-c4ccc(C#N)cc4)c3c2)n1
InChIKey: ONBYHZKTWDQADU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 382.47, ALogP 4.14, HBA 5, HBD 2, PSA 80.63, QED 0.52
Compound (SMILES): CC(C)(C)c1cc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)cc(C(O)(C(F)(F)F)C(F)(F)F)c1
InChIKey: MREFIIMUWJNTII-IRJFHVNHSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to recombinant human RORbeta LBD (201 to 452 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermofluor assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 620.66, ALogP 7.14, HBA 5, HBD 3, PSA 99.52, QED 0.29
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)CS(=O)(=O)F
InChIKey: NCVCWZXPMOVCRG-MLCQCVOFSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5 using Suc-LLVY-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 625.77, ALogP 2.02, HBA 7, HBD 6, PSA 232.1, QED 0.03
Compound (SMILES): Cc1noc(C)c1-c1cc(O)cc(C(O)c2ccc(Cl)cn2)c1
InChIKey: HDZUDLHMKDHTLY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant His6-tagged human BRD4 bromodomain 1 expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells preincubated for 30 mins followed by H4KAc4 peptide substrate addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 330.77, ALogP 3.79, HBA 5, HBD 2, PSA 79.38, QED 0.76
Compound (SMILES): CC(=O)c1c(OCCCN2CCN(c3cnccn3)CC2)ccc2c(C)cc(=O)oc12
InChIKey: VYUMNHGVAGECKU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 422.49, ALogP 2.69, HBA 8, HBD 0, PSA 88.77, QED 0.33
Compound (SMILES): CCCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)Nc1ccc(Br)cc1
InChIKey: VFEBPVFRKBKWBW-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of recombinant C-terminal His10-tagged human uPA (M1 to L431 residues) expressed in mouse NS0 cells using Z-GGR-AMC as substrate after 15 mins by automated fluorescence assay
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 439.38, ALogP 4.23, HBA 3, HBD 2, PSA 75.27, QED 0.65
Compound (SMILES): N=C(N)N1CCN(c2ccc(/C=C/c3cc(F)cc(Cn4ccnc4)c3)cc2)CC1
InChIKey: RNDKUAQECNIQAS-OWOJBTEDSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of recombinant CYP11B1 (unknown origin) expressed in human AD293 cells using 11-deoxycortisol as substrate pretreated for 60 mins followed by substrate addition and measured after 12 hrs by LC/MS analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 404.49, ALogP 3.26, HBA 4, HBD 2, PSA 74.17, QED 0.39
Compound (SMILES): CCCCCCCCCCCCCCCCC(=O)[C@H](CCN[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)CC)C(=O)O)C(=O)O
InChIKey: YWXNRZLNFCWOKF-JTRMNSRMSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human glucagon receptor expressed in HEK293 cells assessed as cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 0.029 nM (pChEMBL 10.539999961853027)
Descriptors: MW 4728.52
Compound (SMILES): CN(C)CCCNC(=O)c1cccc(-c2cc3c(-c4ccc(C(N)=O)cc4)ccnc3[nH]2)c1
InChIKey: QMYPKGGBVVCXIE-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of full-length human GST-tagged CAMKK2 using 5FAM-AKPKGNKDYHLQTCCGSLAYRRR-amide as substrate preincubated for 30 mins followed by substrate addition measured after 120 mins by fluorescence polarization assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 441.54, ALogP 3.68, HBA 4, HBD 3, PSA 104.11, QED 0.36
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)NCC#N
InChIKey: AFOPDOXAZAULBE-ZDUSSCGKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-L-R-AMC as substrate preincubated for 5 mins followed by substrate addition measured over 5 mins by spectrophotometric method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 342.23, ALogP 2.78, HBA 3, HBD 2, PSA 81.99, QED 0.78
Compound (SMILES): S=C(NCCCCCCCCCCNC(=S)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2
InChIKey: ISJZUYSBXLHSRW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by fluorescent based assay
Measurement: IC50 = 59.5 nM (pChEMBL 7.21999979019165)
Descriptors: MW 558.95, ALogP 6.97, HBA 2, HBD 4, PSA 48.12, QED 0.14
Compound (SMILES): CN(C)CCNc1cncc(-c2ccc3[nH]cc(-c4ccc(N)c(C#N)c4)c3c2)n1
InChIKey: GNXBPOKOBOXVEM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 397.49, ALogP 3.72, HBA 6, HBD 3, PSA 106.65, QED 0.43
Compound (SMILES): COc1cccc(-c2nc(SC(C(N)=O)c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)[nH]c(=O)c2C#N)c1
InChIKey: AXKUMVZYDHUJPW-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE1 (unknown origin) by SPR method
Measurement: Kd = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 520.55, ALogP 3.67, HBA 10, HBD 2, PSA 177.89, QED 0.15
Compound (SMILES): CN(C)c1ccccc1-c1cnc2[nH]cc(-c3ccc(C(N)=O)c(C4CCCC4)c3)c2c1
InChIKey: QBDIPIAOCRWZRY-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of full-length human GST-tagged CAMKK2 using 5FAM-AKPKGNKDYHLQTCCGSLAYRRR-amide as substrate preincubated for 30 mins followed by substrate addition measured after 120 mins by fluorescence polarization assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 424.55, ALogP 5.72, HBA 3, HBD 2, PSA 75.01, QED 0.43
Compound (SMILES): Cc1noc(C)c1-c1cc(O)cc(C(=O)N2CCNCC2)c1
InChIKey: HWQKCAXCUXUVDE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant His6-tagged human BRD4 bromodomain 1 expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells preincubated for 30 mins followed by H4KAc4 peptide substrate addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 301.35, ALogP 1.71, HBA 5, HBD 2, PSA 78.6, QED 0.88
Compound (SMILES): CCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](CO)C2)nc2ccccc21
InChIKey: IKNCOGQNONQASB-CVEARBPZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma by radioimmunoassay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 358.49, ALogP 2.12, HBA 5, HBD 2, PSA 70.39, QED 0.83
Compound (SMILES): COc1cc(-c2ccc3c(n2)[C@@H](C)N(c2cnn(CC(F)(F)F)c2)C3=O)cnc1OC
InChIKey: DREWJJJKWOJZQM-LLVKDONJSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human THP1 cells assessed as inhibition of MCP1-induced Akt phosphorylation at Ser-47 residue preincubated for 1 hr followed by MCP1 stimulation for 3 mins by FACS analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 433.39, ALogP 3.64, HBA 7, HBD 0, PSA 82.37, QED 0.61
Compound (SMILES): CN(C)CCNc1cncc(-c2ccc3[nH]cc(-c4ccc(F)c(C(F)(F)F)c4)c3c2)n1
InChIKey: YRYNGVLWTQYZJO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: IC50 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 443.45, ALogP 5.42, HBA 4, HBD 2, PSA 56.84, QED 0.39
Compound (SMILES): O=C(NO)c1cccc2c1CCN(c1nc3ccccc3[nH]1)C2
InChIKey: MJBVGWCISSIYKJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length recombinant human HDAC6 using fluorescent-labeled peptide as substrate by electrophoretic mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.34, ALogP 2.24, HBA 4, HBD 3, PSA 81.25, QED 0.5
Compound (SMILES): CN(C)/N=C1/CN(CC(=O)Nc2cccc(-c3cnn(C)c3)c2)C(=O)C(Cc2c(Cl)cccc2Cl)CN1
InChIKey: GKZIYEBJQVXMQL-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of recombinant human C-terminal His10-tagged KLK7 (E23 to H252 residues) using MOCAcArg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 542.47, ALogP 3.5, HBA 6, HBD 2, PSA 94.86, QED 0.45
Compound (SMILES): CC(=O)c1c(OCCCN2CCN(c3ccncc3)CC2)ccc2c(C)cc(=O)oc12
InChIKey: QBBZUNJCABHKQB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 556 nM (pChEMBL 6.25)
Descriptors: MW 421.5, ALogP 3.29, HBA 7, HBD 0, PSA 75.88, QED 0.33
Compound (SMILES): CC(C)COc1ncc(-c2cc(F)c(-c3nnc(S(=O)(=O)NC4CC4)[nH]3)cc2F)cc1Cl
InChIKey: HKTBYIOKLBPJIO-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK cells at holding potential of -50 mV followed by voltage step to -120 mV by PatchXpress electrophysiology assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 483.93, ALogP 3.94, HBA 6, HBD 2, PSA 109.86, QED 0.5
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)n(C)c(=O)c3cnc(Nc4ccc(N5CCN(C(C)=O)CC5)cc4OC)nc32)c1
InChIKey: OAGQWRRTZLKWNK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R/T790M double mutant expressed in baculovirus expression system using Poly(Glu,Tyr)4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 570.61, ALogP 2.02, HBA 11, HBD 2, PSA 143.69, QED 0.32
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(CC2)C(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIKey: QORZLVRQZMNLOM-NKQBFHEZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at KOR (unknown origin) expressed in HEK cells assessed as reduction in cAMP accumulation by split luciferase assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 1081.33
Compound (SMILES): COC(=O)C1Cc2c([nH]c3ccccc23)C(C)N1C(=O)CCN1CCN(CCC(=O)N2C(C(=O)OC)Cc3c([nH]c4ccccc34)C2C)CC1
InChIKey: QIGJYXCURVXELC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 2 mins followed by substrate addition and measured after 2 mins by Ellman's method
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 682.82, ALogP 3.72, HBA 8, HBD 2, PSA 131.28, QED 0.27
Compound (SMILES): CN1CCN(c2ccc(Nc3cc4c(N[C@H]5CCCN(C)C5)nc(Nc5ccccc5)nc4cn3)nc2)CC1
InChIKey: BLEXFAVHCWOELK-QFIPXVFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) using Poly(Glu,Tyr) as substrate after 40 mins by Kinase-Glo luminescence assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 524.68, ALogP 4.16, HBA 10, HBD 3, PSA 97.37, QED 0.33
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(-c2cc(C(=O)NCc3ccc(C(=O)NO)cc3)no2)cc1
InChIKey: XHXYWMSIIVJNOP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length C-terminal His/FLAG tagged human HDAC1 (1 to 482 residues) expressed in baculovirus infected sf9 insect cells using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition and further incubated for 2 hrs by fluorescence assay
Measurement: IC50 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 452.47, ALogP 3.74, HBA 7, HBD 4, PSA 142.79, QED 0.33
Compound (SMILES): Cc1ccc(CN2CCN(C(=S)Nc3cc(C)cc(C)n3)CC2)cc1
InChIKey: BENRSUWPEPCWGC-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human liver PHGDH expressed in Escherichia coli Rosetta (DE3)pLysS using 3-phosphoglycerate as substrate after 20 mins in presence of NAD+ by resazurin fluorescence based PSAT1/diaphorase/PSPH coupled enzyme assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 354.52, ALogP 3.52, HBA 3, HBD 1, PSA 31.4, QED 0.85
Compound (SMILES): Clc1cc(/C=C/c2ccc(N3CCN(C4=NCCO4)CC3)cc2)cc(-c2ccncc2)c1
InChIKey: NGGFYUPEXGIRCT-OWOJBTEDSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using 21[3H]-17alpha-hydroxyl-pregnenolone as substrate pretreated for 60 mins followed by substrate addition and measured after 4 hrs by Topcount method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 444.97, ALogP 5.08, HBA 5, HBD 0, PSA 40.96, QED 0.53
Compound (SMILES): Nc1c2c(nc3cccc(N4CCN(CCCCc5c[nH]c6ccccc56)CC4)c13)CCCC2
InChIKey: QJVGHNGLGSOMNC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate after 20 mins by by Ellman's method
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 453.63, ALogP 5.32, HBA 4, HBD 2, PSA 61.18, QED 0.39
Compound (SMILES): Cc1noc(C)c1-c1cc(O)cc(CN2CCN(C)CC2)c1
InChIKey: CUZJXJANBMMSAE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant His6-tagged human BRD4 bromodomain 1 expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells preincubated for 30 mins followed by H4KAc4 peptide substrate addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 301.39, ALogP 2.41, HBA 5, HBD 1, PSA 52.74, QED 0.94
Compound (SMILES): COc1ccc(C2OC(c3ccc(S(=O)(=O)NC(C)=O)cc3)=NN2C(C)=O)cc1
InChIKey: FVVVGWQDJJUOIX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 assessed as reduction in CO2 hydration pretreated for 15 mins followed by CO2 addition measured for 10 to 100 sec by Line-Weaver Burk plot analysis
Measurement: Ki = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 417.44, ALogP 1.76, HBA 7, HBD 1, PSA 114.37, QED 0.79
Compound (SMILES): N#CCNC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(F)cc1
InChIKey: GKSLXYXAOOQXSG-INIZCTEOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-L-R-AMC as substrate preincubated for 5 mins followed by substrate addition measured over 5 mins by spectrophotometric method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 331.39, ALogP 2.53, HBA 3, HBD 2, PSA 81.99, QED 0.79
Compound (SMILES): CN(C)CCCOc1cncc(-c2ccc3[nH]cc(-c4ccc(C(F)(F)F)cc4)c3c2)n1
InChIKey: DRKMVSXBCWCKMW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.47, ALogP 5.64, HBA 4, HBD 1, PSA 54.04, QED 0.38
Compound (SMILES): CC1(C)OC[C@](c2cc(NC(=O)c3ccc(Br)cn3)ccc2F)(C(F)F)N=C1N
InChIKey: QYJJAJOYUWJUAO-IBGZPJMESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) expressed in CHO cells co-expressing human APP751 assessed as decrease in amyloid beta 40 levels after 24 hrs by MSD electrochemiluminescence assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 471.28, ALogP 3.86, HBA 5, HBD 2, PSA 89.6, QED 0.71
Compound (SMILES): CN(C)S(=O)(=O)c1c(CNC(=O)c2nc3n(c(=O)c2O)CCOC3(C)C)ccc(F)c1F
InChIKey: ZEVLDMFFBCKSHX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 472.47, ALogP 0.67, HBA 8, HBD 2, PSA 130.83, QED 0.65
Compound (SMILES): COc1cccnc1NC(=O)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1
InChIKey: ODKHMTPCANXJBC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine M1 receptor expressed in CHO cells assessed as potentiation of acetylcholine-induced calcium mobilization
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 441.49, ALogP 3.68, HBA 7, HBD 1, PSA 81.51, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)NC(C[C@@H]1CCNC1=O)C1CO1
InChIKey: UAMPMBFOILPVMW-VTNJCNTASA-N
Target: Nonstructural polyprotein (SINGLE PROTEIN), Norovirus Hu/GI/10360/2010/VNM
UniProt: I1U3K2
Assay: Inhibition of Norovirus prototypic GI.1 3CL protease using HiLyte Fluor 488-labelled DFELQGPK as substrate incubated for 90 mins measured every mins for 20 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 614.74, ALogP 3.62, HBA 6, HBD 4, PSA 138.16, QED 0.2
Compound (SMILES): CN(C)CCNc1cncc(-c2ccc3[nH]cc(-c4cccc(C(F)(F)F)c4)c3c2)n1
InChIKey: VPOWFKFQCPHERH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 425.46, ALogP 5.28, HBA 4, HBD 2, PSA 56.84, QED 0.44
Compound (SMILES): CN(C)CCNc1cncc(-c2ccc3[nH]cc(-c4ccccc4F)c3c2)n1
InChIKey: JFVYPLNMSLRVGZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 375.45, ALogP 4.4, HBA 4, HBD 2, PSA 56.84, QED 0.52
Compound (SMILES): CC(C)c1cc(C(=O)NC2C3CC4CC(C3)CC2C4)nnc1N1CCCCC1
InChIKey: SQQAWKSSMIFCLC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2 receptor (unknown origin) expressed in CHO cells assessed as induction of calcium mobilization by fluo-4 AM dye-based fluorescence assay
Measurement: EC50 = 3453 nM (pChEMBL 5.460000038146973)
Descriptors: MW 382.55, ALogP 4.14, HBA 4, HBD 1, PSA 58.12, QED 0.85
Compound (SMILES): CCCN(CCC)c1nc(N2CCN(C(=O)c3ccco3)[C@@H]3CCCC[C@@H]32)nc2cc(OC)c(OC)cc12
InChIKey: PGMSQKAWALUURX-PKTZIBPZSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human alpha1A adrenergic receptor expressed in CHO cell membranes after 30 mins by rapid filtration method
Measurement: Ki = 1.862 nM (pChEMBL 8.729999542236328)
Descriptors: MW 521.66, ALogP 5.14, HBA 8, HBD 0, PSA 84.17, QED 0.38
Compound (SMILES): CCCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)Nc1cccc(C(=N)N)c1
InChIKey: DUHPQMDMNOCYDF-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of recombinant C-terminal His10-tagged human uPA (M1 to L431 residues) expressed in mouse NS0 cells using Z-GGR-AMC as substrate after 15 mins by automated fluorescence assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 402.52, ALogP 2.75, HBA 4, HBD 4, PSA 125.14, QED 0.38
Compound (SMILES): C[C@@H](N[C@H]1CCN(c2ccc(C(=O)NCCO)cc2)C1)c1cccc2ccccc12.Cl.Cl
InChIKey: OGGPYHJRUGZIDJ-UITHODHBSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Agonist activity at human CaSR expressed in CHO cells assessed as increase in intracellular calcium mobilization after 1 hr by Fura-2 dye-based fluorescence assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 403.53, ALogP 3.49, HBA 4, HBD 3, PSA 64.6, QED 0.57
Compound (SMILES): CC(=O)C[C@H]1CC[C@H](c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)CC1
InChIKey: VCDSAVPLZFZSKA-WKILWMFISA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1 expressed in insect cell membranes using diacylglycerol/[14C]-oleoyl-CoA as substrate preincubated for 10 mins followed by [14C]-oleoyl-CoA addition measured after 15 mins by scintillation counting method
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 394.48, ALogP 3.35, HBA 6, HBD 1, PSA 98.41, QED 0.85
Compound (SMILES): C=C1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1CC1=C(O)C(=O)C2=C(C1=O)[C@@]13C=C[C@@H](O)[C@H](O)[C@]1(C2)C(=O)c1c(O)cc(C)cc1C3=O
InChIKey: ZSZWRYTWPTULOO-MHRLZBQNSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of human erythrocyte 20s proteasome trypsin-like activity using Boc-LRR-MCA as substrate pretreated for 10 mins followed by substrate addition measured after 3 hrs by spectrophotometric method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 628.72, ALogP 4.17, HBA 9, HBD 5, PSA 169.43, QED 0.24
Compound (SMILES): CN(C)/N=C1/CN(CC(=O)Nc2cccc(-c3cnn(C)c3)c2)C(=O)C(Cc2c(Cl)cccc2C#N)CN1
InChIKey: FNZZBRUKNQJVJH-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Mus musculus
UniProt: Q91VE3
Assay: Inhibition of mouse KLK7 using MOCAcArg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 533.04, ALogP 2.72, HBA 7, HBD 2, PSA 118.65, QED 0.45
Compound (SMILES): Cc1cc(C#N)ccc1-c1cnn2c1C[C@@H](Oc1cnccn1)C2
InChIKey: VUMFSQDPDMXMHN-CQSZACIVSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in Chinese hamster V79 cells assessed as reduction in corticosterone production using deoxycorticosterone as substrate after 1.5 to 2 hrs in presence of NADPH by HTRF assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 317.35, ALogP 2.52, HBA 6, HBD 0, PSA 76.62, QED 0.74
Compound (SMILES): Cc1noc(C)c1-c1cc(O)cc(Cc2ccccc2)c1
InChIKey: RCRLYPRGNGQENQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant His6-tagged human BRD4 bromodomain 1 expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells preincubated for 30 mins followed by H4KAc4 peptide substrate addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 279.34, ALogP 4.25, HBA 3, HBD 1, PSA 46.26, QED 0.78
Compound (SMILES): O=C(N[C@H]1CCCC[C@@H]1O)C1CN(Cc2ccc(C(F)(F)F)nc2)c2ccccc2O1
InChIKey: TVQYZXUSSRWKEA-GHFFVFNYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine M1 receptor expressed in CHO cells assessed as potentiation of acetylcholine-induced calcium mobilization
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 435.45, ALogP 3.29, HBA 5, HBD 2, PSA 74.69, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(C(=O)Nc2ccc(C(=N)N)cc2)C2CCCC2)cc1
InChIKey: WFPLZNYCSSUAGZ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of recombinant C-terminal His10-tagged human uPA (M1 to L431 residues) expressed in mouse NS0 cells using Z-GGR-AMC as substrate after 15 mins by automated fluorescence assay
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 414.53, ALogP 2.75, HBA 4, HBD 4, PSA 125.14, QED 0.41
Compound (SMILES): CC(=O)OC[C@@H]1C=C(F)C(=O)CO1
InChIKey: KTNQCVXPVIYIHU-LURJTMIESA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of nigericin-induced NLRP3 inflammasome activation in PMA-differentiated human THP1 cells assessed as reduction in LPS-stimulated IL-1beta secretion incubated for 1 hr prior to stimulation with nigericin for 1 hr by quanti-blue based SEAP reporter gene assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 188.15, ALogP 0.37, HBA 4, HBD 0, PSA 52.6, QED 0.59
Compound (SMILES): N#Cc1ccc2[nH]cc(CCN3CCN(c4cccc5nc6c(c(N)c45)CCCC6)CC3)c2c1
InChIKey: KLYMURSGAZXARA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate after 20 mins by by Ellman's method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 450.59, ALogP 4.41, HBA 5, HBD 2, PSA 84.97, QED 0.48
Compound (SMILES): COc1cc(C#N)ccc1-c1cnn2c1CCC2
InChIKey: DALOBXVXIRCBGI-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in Chinese hamster V79 cells assessed as reduction in corticosterone production using deoxycorticosterone as substrate after 1.5 to 2 hrs in presence of NADPH by HTRF assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 239.28, ALogP 2.38, HBA 4, HBD 0, PSA 50.84, QED 0.81
Compound (SMILES): COc1ccc(Cl)cc1C[C@@H]1CN/C(=N\N(C)C)CN([C@@H](C)C(=O)Nc2cccc(-c3cnn(C)c3)c2)C1=O
InChIKey: DSGGHYFLLSBJAD-GHTZIAJQSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Mus musculus
UniProt: Q91VE3
Assay: Inhibition of mouse KLK7 using MOCAcArg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 552.08, ALogP 3.24, HBA 7, HBD 2, PSA 104.09, QED 0.42
Compound (SMILES): CC1(O)CC[C@@]2(C)[C@H](C[C@@H](N3CCC[C@@H](N)C3)[C@@H]2Oc2ccc(C#N)cc2)C1
InChIKey: HKJLEAVBPICPPH-JQWYQIDTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells at holding potential of -80 mV after 5 mins by patch clamp assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.54, ALogP 3.06, HBA 5, HBD 2, PSA 82.51, QED 0.84
Compound (SMILES): O=C1C=C[C@H]2CO[C@@H]1O2
InChIKey: HITOXZPZGPXYHY-UJURSFKZSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of nigericin-induced NLRP3 inflammasome activation in PMA-differentiated human THP1 cells assessed as reduction in LPS-stimulated IL-1beta secretion incubated for 1 hr prior to stimulation with nigericin for 1 hr by quanti-blue based SEAP reporter gene assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 126.11, ALogP -0.13, HBA 3, HBD 0, PSA 35.53, QED 0.45
Compound (SMILES): CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)CC)C(=O)O)C(=O)O
InChIKey: WPTOFNPFAXHLHJ-ZKGJGAHHSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human glucagon receptor expressed in HEK293 cells assessed as cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 0.0276 nM (pChEMBL 10.5600004196167)
Descriptors: MW 4649.29
Compound (SMILES): COc1cccc(C(O)c2cc(O)cc(-c3c(C)noc3C)c2)c1
InChIKey: OQOCDTOXZMHWOG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant His6-tagged human BRD4 bromodomain 1 expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells preincubated for 30 mins followed by H4KAc4 peptide substrate addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 325.36, ALogP 3.75, HBA 5, HBD 2, PSA 75.72, QED 0.76
Compound (SMILES): COc1ccc2[nH]cc(CCCCN3CCN(c4cccc5nc6c(c(N)c45)CCCC6)CC3)c2c1
InChIKey: PLBJUXNUAHLGTD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate after 20 mins by by Ellman's method
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 483.66, ALogP 5.33, HBA 5, HBD 2, PSA 70.41, QED 0.35
Compound (SMILES): O=c1[nH]nc(-c2nccs2)c2sccc12
InChIKey: AUQHNAQGJBULMA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from recombinant human A2A receptor expressed in CHO cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 3392 nM (pChEMBL 5.46999979019165)
Descriptors: MW 235.29, ALogP 2.11, HBA 5, HBD 1, PSA 58.64, QED 0.7
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(Cc2ccccc2)C(=O)Nc2ccc(C(=N)N)cc2)cc1
InChIKey: NARNORNZVIFALG-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of recombinant C-terminal His10-tagged human uPA (M1 to L431 residues) expressed in mouse NS0 cells using Z-GGR-AMC as substrate after 15 mins by automated fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 450.56, ALogP 3.05, HBA 4, HBD 4, PSA 125.14, QED 0.3
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)n(C(C)C)c(=O)c3cnc(Nc4ccc(OCCN(C)C)cc4OC)nc32)c1
InChIKey: LCLSEEDYJAUUAP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R/T790M double mutant expressed in baculovirus expression system using Poly(Glu,Tyr)4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 559.63, ALogP 3.34, HBA 11, HBD 2, PSA 132.61, QED 0.27
Compound (SMILES): CC(=O)N[C@@H]1C[C@@H](F)[C@](F)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
InChIKey: AHSNGFVNAWRJGS-WNBQUBFESA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/California/07/09 (H1N1)) neuraminidase activity using 4-MUNANA as substrate measured every min for 60 mins by fluorescence assay
Measurement: IC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 313.25, ALogP -1.92, HBA 6, HBD 5, PSA 136.32, QED 0.4
Compound (SMILES): CO[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](N1CCC[C@@H](N)C1)[C@@H]2Oc1ccc(C#N)cc1
InChIKey: WFURHGQSYMLPGD-VNKRGGKPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells at holding potential of -80 mV after 5 mins by patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.54, ALogP 3.32, HBA 5, HBD 1, PSA 71.51, QED 0.86
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC3CS(=O)(=O)C3)nc2CC2CCCCC2)c2ccccc12
InChIKey: GCVDJHPKFKRVFR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to recombinant human RORbeta LBD (201 to 452 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermofluor assay
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 603.83, ALogP 4.94, HBA 7, HBD 2, PSA 122.3, QED 0.38
Compound (SMILES): O=S(=O)(C1CC1)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1
InChIKey: REFGOGNPJXXHNU-OWOJBTEDSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using 21[3H]-17alpha-hydroxyl-pregnenolone as substrate pretreated for 60 mins followed by substrate addition and measured after 4 hrs by Topcount method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 463.58, ALogP 4.67, HBA 4, HBD 0, PSA 53.51, QED 0.5
Compound (SMILES): O=C1C=C(CSC(=S)N2CCN(c3ccccc3)CC2)C(=O)c2ccccc21
InChIKey: XYRBEHRCJZHVHL-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of recombinant human N-terminal His-tagged PKM1 expressed in Escherichia coli BL21 preincubated for 15 mins followed by PEP/NADH addition measured at 30 secs interval for 3 to 6 mins by fluorescent PK-LDH assay
Measurement: IC50 = 6260 nM (pChEMBL 5.199999809265137)
Descriptors: MW 408.55, ALogP 3.83, HBA 5, HBD 0, PSA 40.62, QED 0.72
Compound (SMILES): COc1cccc(C[C@H](NC(=O)c2cccc(C(F)(F)F)c2)C(=O)NCC#N)c1
InChIKey: CUTDEYXOONYICQ-KRWDZBQOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-L-R-AMC as substrate preincubated for 5 mins followed by substrate addition measured over 5 mins by spectrophotometric method
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 405.38, ALogP 2.69, HBA 4, HBD 2, PSA 91.22, QED 0.69
Compound (SMILES): CN(C)C(=O)c1cc([C@@H]2CCCN2c2cc(F)cc(F)c2)c2nc(N3CCOCC3)cnc2c1
InChIKey: PNYSVXYTVOTZHS-QFIPXVFZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Binding affinity to wild-type human PIK3Cbeta (P118 to S1070 residues) expressed in mammalian expression system by KINOMEScan assay
Measurement: Kd = 1086 nM (pChEMBL 5.960000038146973)
Descriptors: MW 467.52, ALogP 3.79, HBA 6, HBD 0, PSA 61.8, QED 0.58
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCC(Nc3cccc(C(F)(F)F)c3)CC2)c1
InChIKey: KTBCJQSWCYGNLI-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human liver PHGDH expressed in Escherichia coli Rosetta (DE3)pLysS using 3-phosphoglycerate as substrate after 20 mins in presence of NAD+ by resazurin fluorescence based PSAT1/diaphorase/PSPH coupled enzyme assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 408.49, ALogP 4.99, HBA 3, HBD 2, PSA 40.19, QED 0.7
Compound (SMILES): CC1(C)c2cccc(C(=O)NO)c2CN1c1nc2ccc(C(F)(F)F)cc2[nH]1
InChIKey: ASSXNRYAUYXUGB-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: HDAC Inhibition Assays: This example describes in vitro inhibition properties of exemplary HDAC11 inhibitors for various HDACs. HDAC inhibition assays were performed using an electrophoretic mobility shift assay at Nanosyn, Inc. (Santa Clara, Calif.). Full length human recombinant HDAC proteins were expressed in the baculoviral system and purified by affinity chromatography. A human recombinant HDAC3 was co-expressed with nuclear receptor corepressor (Ncor2). The following peptide substrates were used: FAM-RHKK(Ac)-NH2 for HDAC3, HDAC6 and HDAC8; FITC-H3K27(Ac)-NH2 for HDAC1, HDAC2 and HDAC10; FAM-RHKK(tri-fluor-Ac)-NH2 for HDAC4, HDAC5, HDAC7, HDAC9 and HDAC11. Reactions consisting of compound, enzyme, and substrate were performed in reaction buffer (comprised of 100 mM HEPES, pH7.5, 25 mM KCl, 0.1% bovine serum albumin, 0.01% Triton X-100) at 25° C. and quenched by the addition of termination buffer (100 mM HEPES, pH7.5, 0.01% Triton X-100, 0.05% SDS). The fluorescence intensity of the electrophoretically separated de-acetylated product and substrate peptide were measured and analyzed using the LabChip® 3000 microfluidic electrophoresis instrument (Perkin Elmer/Caliper Life Sciences). The IC50 values of inhibitors were determined by fitting the %-inhibition curves with 4 parameter dose-response model using XLfit 4 software (IDBS).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.37, ALogP 3.96, HBA 4, HBD 3, PSA 81.25, QED 0.46
Compound (SMILES): C[C@H]1CC[C@@H]2[C@@H](C)[C@@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4C[C@H](O)[C@H]4C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]45C)[C@@H]3CN2C1
InChIKey: RRZZOQYXEGRKNH-FMBUNNEVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 577.8, ALogP 2.39, HBA 8, HBD 5, PSA 122.85, QED 0.32
Compound (SMILES): C[C@]1(O)[C@H](n2ccc(=O)[nH]c2=O)O[C@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O
InChIKey: YEFGXGBFIOVTEX-MVHNUAHISA-N
Target: Nonstructural protein 5 (SINGLE PROTEIN), Dengue virus
UniProt: V5TFZ2
Assay: Inhibition of Dengue virus RdRp activity using 5'-(TCAG)20(TCCAAG)14(TCAG)20-3' as template measured after 120 mins
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 516.16, ALogP -1.81, HBA 12, HBD 7, PSA 264.37, QED 0.19
Compound (SMILES): CN1CCc2cc(Nc3ncc(C4CC4)c(NCCCNC(=N)C4CCC4)n3)ccc2C1
InChIKey: LMPCYUMUDIOPBH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYT8
Assay: Inhibition of GST-tagged ULK2 (unknown origin)
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 433.6, ALogP 4.25, HBA 6, HBD 4, PSA 88.96, QED 0.27
Compound (SMILES): O=C(N[C@H]1CCCC[C@@H]1O)C1CN(Cc2ccc(C3CC3)nc2)c2ccccc2O1
InChIKey: PVRQCRVQISVUGK-XTIMDYPVSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine M1 receptor expressed in CHO cells assessed as potentiation of acetylcholine-induced calcium mobilization
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 407.51, ALogP 3.15, HBA 5, HBD 2, PSA 74.69, QED 0.8