lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N[C@H]1CCN(c2nccn3ccnc23)C1)c1csc(-c2ccccc2)n1
InChIKey: LVHIVLYJQXXIIN-HNNXBMFYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Serum Binding Analysis: In order to more properly assess the binding efficacy of the compounds, radioligand binding assays were carried out in the presence of 100% human serum to more accurately reflect the in vivo environment. While observed IC50 values are typically lower than those reported for buffer binding assays, the relevance of the assay for ranking of compound efficacy is enhanced. Target compounds were tested to determine their ability to bind with CXCR7 sites on MCF-7 and/or MDA-MB-435S CXCR7 transfected cells. Efficiency-maxim/zed radioligand binding using filtration protocols as described in Dairaghi D J, et al., HHV8-encoded vMIP-I selectively engages chemokine receptor CCR5. Agonist and antagonist profiles of viral chemokines., J. Biol. Chem. 1999 Jul. 30; 274(31): 21569-74 and Gosling J, et al., Cutting edge: identification of a novel chemokine receptor that binds dendritic cell- and T cell-active chemokines including ELC, SLC, and TECK, J. Immunol. 2000 Mar. 15; 164(6):2851-6 was used.In these assays, MCF-7 and/or MDA-MB-435S cells were interrogated with the target compounds and the ability of these compounds to displace 125 I radiolabeled SDF-1 was assessed using the protocol described in Dairaghi and Gosling. The target compounds were added to the plate to the indicated concentration followed by addition of cells and radiolabeled chemokine (125I SDF-1), both in the following medium (human AB serum with 10 mM HEPES added to stabilize at pH 7.4). All assays were then incubated for 3 hrs at 4° C. with gentle agitation. Following incubation in all binding assays, reactions were aspirated onto PEI-treated GF/B glass filters (Packard) using a cell harvester (Packard) and washed twice (25 mM HEPES, 500 mM NaCl, 1 mM CaCl2, 5 mM MgCl2, adjusted to pH 7.1). Scintillant (MicroScint 10, Packard) was added to the wells, and the filters were counted in a Packard Topcount scintillation counter. Data were analyzed and plotted using GraphPad Prism (GraphPad Software).
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 390.47, ALogP 2.86, HBA 7, HBD 1, PSA 75.42, QED 0.58
Compound (SMILES): Fc1ccccc1-c1nnc(S)[nH]1
InChIKey: UOUUROSHCZTVFN-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of recombinant human His-tagged DCN1 (58 to 259 residues) expressed in Escherichia coli BL21 (DE3) using MIKLFSLKQQKKEEESAGGTK-biotin as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 710.78 nM (pChEMBL 6.150000095367432)
Descriptors: MW 195.22, ALogP 1.9, HBA 3, HBD 2, PSA 41.57, QED 0.68
Compound (SMILES): COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4ccc(Cl)c(Cl)c4)CO3)c2c1
InChIKey: UYUKGVMPADBCHE-CVRXJBIPSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus topoisomerase IV decatenation activity using kDNA as substrate by ethidium bromide/bromophenol blue staining based agarose gel electrophoresis analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 481.35, ALogP 4.12, HBA 6, HBD 2, PSA 72.84, QED 0.53
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)CN(C(C)=O)[C@@H]2C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: WUZNZQZEJJUMBN-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 538.47, ALogP 3.83, HBA 5, HBD 2, PSA 103.78, QED 0.56
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1ccc(Cl)c(-c2ccc(C(F)(F)F)cc2CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)c1
InChIKey: QTXRBYGCEKYZNF-ADKRDUOOSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 716, ALogP 10.82, HBA 3, HBD 1, PSA 66.84, QED 0.2
Compound (SMILES): O=[N+]([O-])C1=Cc2cc(I)ccc2OC1C(F)(F)F
InChIKey: OPOOLSURVZPHRO-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of alpha2a adrenergic receptor (unknown origin)
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 371.05, ALogP 3.23, HBA 3, HBD 0, PSA 52.37, QED 0.43
Compound (SMILES): CC1=C(C#N)C(O)=NC(=O)/C1=C\c1ccc(-c2ccccc2)o1
InChIKey: SNLNUUWCOAPJED-ZROIWOOFSA-N
Target: Serine/threonine-protein kinase Nek6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC98
Assay: Inhibition of NEK6 (unknown origin) by Off-chip mobility shift assay
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 304.3, ALogP 3.67, HBA 3, HBD 1, PSA 86.59, QED 0.86
Compound (SMILES): COc1cc(Cl)c(Cl)cc1-n1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIKey: YIEWGQHWJYPOCX-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human PXR expressed in HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter incubated for 24 hrs in presence of 5 uM rifampicin by luciferase reporter assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 454.38, ALogP 5.02, HBA 6, HBD 0, PSA 74.08, QED 0.55
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(c(OC)c3)OC/C=C/COc3cccc2c3)cc1OC
InChIKey: QGOZUOJTJYDDMS-YBMMQTEXSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP52 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarisation competition binding assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 727.9, ALogP 8.01, HBA 9, HBD 0, PSA 101.99, QED 0.17
Compound (SMILES): CCc1cc(OC)c(-n2nnc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C)cc1OC
InChIKey: ZJKGVLVEIMGMIE-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR expressed in HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter incubated for 24 hrs by luciferase reporter assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 443.57, ALogP 4.29, HBA 7, HBD 0, PSA 83.31, QED 0.57
Compound (SMILES): CNC(=O)c1cc(-c2ccc(NC(=O)[C@H](O)c3cc(F)cc(F)c3)cc2C)cnc1N
InChIKey: XMJPZNCMRRFABT-LJQANCHMSA-N
Target: Eukaryotic translation initiation factor 2 subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05198
Assay: Inhibition of eIF2alpha (unknown origin) assessed as eIF2alpha phosphorylation by TR-FRET assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 426.42, ALogP 2.95, HBA 5, HBD 4, PSA 117.34, QED 0.5
Compound (SMILES): Cl.O=C(N[C@H]1C=C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1c[nH]c2cccnc12
InChIKey: IFLBUEPQDGJBAQ-AXAAGYIXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Partial agonist activity at mu opioid receptor (unknown origin) expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 1.97 nM (pChEMBL 8.710000038146973)
Descriptors: MW 484.56, ALogP 2.41, HBA 6, HBD 4, PSA 110.71, QED 0.42
Compound (SMILES): CC(C)CCc1cccc(C(=O)Nc2c(O)c3ccc(NS(=O)(=O)c4ccccc4)cc3oc2=O)c1
InChIKey: ZFOLEABRHPFKAG-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H492
Assay: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3A by time-resolved FRET assay
Measurement: IC50 = 85900 nM (pChEMBL 4.070000171661377)
Descriptors: MW 506.58, ALogP 5.14, HBA 6, HBD 3, PSA 125.71, QED 0.28
Compound (SMILES): COC[C@H](C)n1c(C2CCOCC2)nc2cnc3cc(-c4c(C)noc4C)c(OC)cc3c21
InChIKey: HYPXHDJBILNWLI-AWEZNQCLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human whole blood assessed as reduction in LPS-induced IL-6 secretion preincubated for 30 mins followed by LPS stimulation and measured after 24 hrs by MSD assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 450.54, ALogP 4.97, HBA 8, HBD 0, PSA 84.43, QED 0.41
Compound (SMILES): CC(=O)Nc1cc(C(=O)Nc2cncc(OCC3CCN(Cc4ccc(F)cc4)CC3)c2)ccn1
InChIKey: IGURROANDGIDJI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel recombinant AChE preincubated for 1 min in presence of DNTB followed by addition of acetylthiocholine iodide substrate and measured after 20 mins by Ellman's method
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 477.54, ALogP 4.12, HBA 6, HBD 2, PSA 96.45, QED 0.51
Compound (SMILES): Cc1nc2c3cc(-c4ccc(NS(C)(=O)=O)cc4)c(Cl)cc3[nH]c(=O)n2n1
InChIKey: NQCMHKQAMJRWNA-UHFFFAOYSA-N
Target: Hepatitis A virus cellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDQ0
Assay: Displacement of FITC-labelled SP2 probe from human TIM-3 IgV domain (residues 22 to 130) expressed in Escherichia coli BL21 (DE3) by FPA competition assay
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 403.85, ALogP 2.57, HBA 6, HBD 2, PSA 109.22, QED 0.55
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cc(c(F)cc1F)C(=O)NCc1cncc(c1)-c1ccnc3ccc-2nc13
InChIKey: XEVSZKHCEQKQQL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human GST tagged mTOR (1360 to 2549 residues) expressed in baculovirus expression system measured by LanthaScreen assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 560.54, ALogP 4.08, HBA 8, HBD 2, PSA 136.06, QED 0.31
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4cccc(C(F)(F)F)c4)n3)cn2)CC1
InChIKey: YNGWEWBJFQRFCH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human Cathepsin C in human THP-1 cells using H-Gly-Phe-AFC as substrate pretreated for 60 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 81.5 nM (pChEMBL 7.090000152587891)
Descriptors: MW 463.9, ALogP 4.78, HBA 7, HBD 2, PSA 69.21, QED 0.56
Compound (SMILES): Cn1c(Cc2nn(CCCO)c(=O)c3ccccc23)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl
InChIKey: HDAVYAJNOJTKBR-UHFFFAOYSA-N
Target: Interleukin-15 (SINGLE PROTEIN), Mus musculus
UniProt: P48346
Assay: Inhibition of IL-15 in mouse 32Dbeta cells assessed as decrease in cell growth in presence of IL2 incubated for 30 mins followed by IL2 addition and measured after 2.5 days by alamar blue assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 533.44, ALogP 3.54, HBA 9, HBD 2, PSA 114.93, QED 0.32
Compound (SMILES): O=C(N[C@@H](Cc1ccc2ccccc2c1)C(=O)O)c1cc2c(F)cccc2[nH]1
InChIKey: VAWBWOQZJQZGBC-FQEVSTJZSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin by fluorescence polarization assay
Measurement: Kd = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 376.39, ALogP 3.89, HBA 2, HBD 3, PSA 82.19, QED 0.49
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3cccnn3)ncc2Cl)c1
InChIKey: XBUASUBEROZIQU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human Cathepsin C in human THP-1 cells using H-Gly-Phe-AFC as substrate pretreated for 60 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 366.73, ALogP 4.43, HBA 6, HBD 2, PSA 75.62, QED 0.71
Compound (SMILES): CC(C)CC(=O)N1CC(C(N)=O)Oc2ccccc21
InChIKey: XDCZQBOBAHSWEH-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His6-tagged/TEV fused SIRT2 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 262.31, ALogP 1.31, HBA 3, HBD 1, PSA 72.63, QED 0.89
Compound (SMILES): COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4cc5c(cn4)SCC(=O)N5)CO3)c2n1
InChIKey: ASSSIFUQVIZHMH-LBDOCTSOSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus topoisomerase IV decatenation activity using kDNA as substrate by ethidium bromide/bromophenol blue staining based agarose gel electrophoresis analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 501.54, ALogP 1.65, HBA 10, HBD 3, PSA 127.72, QED 0.44
Compound (SMILES): O=C(Nc1c(O)c2ccc(O)cc2oc1=O)c1cccc(CCC2CC2)c1
InChIKey: UOAFPCQOHXMWQD-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3B by time-resolved FRET assay
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 365.39, ALogP 3.8, HBA 5, HBD 3, PSA 99.77, QED 0.6
Compound (SMILES): CCc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)nc3cccc(C)c23)n[nH]1
InChIKey: AZCHQQLGTDJHFL-ZDUSSCGKSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant full length human Aurora A using LRRASLG as substrate incubated for 40 mins in presence of [gamma-33ATP] by radiometric scintillation counting method
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 391.45, ALogP 4.67, HBA 6, HBD 3, PSA 91.41, QED 0.44
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4cccc(NCc6ccc(F)cc6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: DOXKACRKTSDDLU-BNZUBNTLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat delta opioid receptor expressed in CHO cell membrane measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 443.3 nM (pChEMBL 6.349999904632568)
Descriptors: MW 580.74, ALogP 6.84, HBA 5, HBD 1, PSA 42.96, QED 0.32
Compound (SMILES): C#CCNC1CCc2c(SCc3ccc(C(F)(F)F)cc3)cccc21
InChIKey: BSDQBDUBBNFFQP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-A
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 361.43, ALogP 5.21, HBA 2, HBD 1, PSA 12.03, QED 0.58
Compound (SMILES): CC(C)C(Cc1noc(=O)[nH]1)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: WEAYZKPNDZSMGX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO cells by cell based cAMP functional assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 393.42, ALogP 3.99, HBA 4, HBD 2, PSA 91.75, QED 0.54
Compound (SMILES): COc1ccc(CSS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: SJBOKLOBSYZREV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured by Ellman's method
Measurement: Ki = 218.7 nM (pChEMBL 6.659999847412109)
Descriptors: MW 308.42, ALogP 3.63, HBA 4, HBD 0, PSA 43.37, QED 0.79
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(C)c3ccccc3)ccc12
InChIKey: UNTCPDVLMRWXFU-UHFFFAOYSA-N
Target: Immunoglobulin lambda variable 6-57 (SINGLE PROTEIN), Homo sapiens
UniProt: P01721
Assay: Stabilization of AL patient derived full length fluorescein-labeled IGLV6-57 expressed in Escherichia coli BL21 (DE3) measured after 24 hrs by proteolysis coupled-fluorescence polarization assay
Measurement: EC50 = 558 nM (pChEMBL 6.25)
Descriptors: MW 294.35, ALogP 4.28, HBA 3, HBD 0, PSA 39.44, QED 0.67
Compound (SMILES): O=C(CCCCCONC(=O)c1cnc2ccccc2n1)NO
InChIKey: LUTFGXARJQOWLQ-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human N-terminal GST-fusion tagged/C-terminal GST-tagged HDAC4 (627 to 1084 residues) expressed in baculovirus infected insect cells using Boc-Lys(TFA)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 90 mins by fluorimetry
Measurement: IC50 = 60800 nM (pChEMBL 4.21999979019165)
Descriptors: MW 318.33, ALogP 1.36, HBA 6, HBD 3, PSA 113.44, QED 0.38
Compound (SMILES): CC(C)Oc1ccc(NS(=O)(=O)c2cccc(-c3n[nH]c4cc(F)ccc34)c2)cc1
InChIKey: KAYPPNDWFLSCBV-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of human recombinant full length N-terminal GST tagged MEK7 expressed in Sf21 cells using JNK1 as substrate pre-incubated for 30 mins followed by addition of ATP and measured after 150 mins by ADP-Glo kinase assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 425.49, ALogP 4.96, HBA 4, HBD 2, PSA 84.08, QED 0.46
Compound (SMILES): O=C(NO)c1ccc(CN2CCCCc3ccc(Cl)cc32)cc1
InChIKey: FFSTVYVJBPAQFL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 preincubated for 15 mins followed by substrate addition by fluorescence-based assay
Measurement: IC50 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 330.82, ALogP 3.8, HBA 3, HBD 2, PSA 52.57, QED 0.66
Compound (SMILES): Fc1ccc2c(-c3ccc4nnn(CCN5CCNCC5)c4c3)c[nH]c2c1
InChIKey: NWBMXBXPSXUWBK-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO2 expressed in mouse P815B cells assessed as kynurenine concentration formation using L-tryptophan as substrate incubated for 7 hrs by UPLC analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 364.43, ALogP 2.62, HBA 5, HBD 2, PSA 61.77, QED 0.58
Compound (SMILES): Cc1c(C(=O)O)cnc2c(NC(=O)NCCc3ccc(S(N)(=O)=O)cc3)cnn12
InChIKey: NMDVARAMHFVDHU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 67.9 nM (pChEMBL 7.170000076293945)
Descriptors: MW 418.44, ALogP 0.75, HBA 7, HBD 4, PSA 168.78, QED 0.46
Compound (SMILES): O=C(NO)c1ccccc1Nc1nc(Nc2ccc(OCCN3CCOCC3)cc2)ncc1Cl
InChIKey: WRAMSBNOLWXIRV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) measured after 60 mins by ADP-Glo kinase based luminescence assay
Measurement: IC50 = 47.66 nM (pChEMBL 7.320000171661377)
Descriptors: MW 484.94, ALogP 3.45, HBA 9, HBD 4, PSA 120.87, QED 0.27
Compound (SMILES): CSc1nccc(-c2c(-c3ccc(F)cc3)nc3c(N(C)C)nccn23)n1
InChIKey: PLILNLDCVRFBMR-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/ cyclinA using histone H1 as substrate in presence of [gamma-33P]ATP by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.45, ALogP 3.78, HBA 7, HBD 0, PSA 59.21, QED 0.4
Compound (SMILES): Cc1ccc(N(CC(F)(F)F)S(=O)(=O)C2CC3OC2C(c2ccc(NC(=O)CCCCCCC(=O)O)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: DIHJQOKOOZCBRS-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta LBD assessed as inhibition constant measured after 2 hrs by microplate reader
Measurement: Ki = 1307.69 nM (pChEMBL 5.880000114440918)
Descriptors: MW 686.75, ALogP 6.91, HBA 6, HBD 3, PSA 133.24, QED 0.16
Compound (SMILES): C#CCNC1CCc2c(SCc3ccc(OC)cc3)cccc21
InChIKey: CBNVEKPSVZVRLP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-A
Measurement: IC50 = 3964 nM (pChEMBL 5.400000095367432)
Descriptors: MW 323.46, ALogP 4.2, HBA 3, HBD 1, PSA 21.26, QED 0.64
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C1(c2ccc3c(c2)CCN3c2ccccn2)CCC1
InChIKey: YBFICBBAQIJQTP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 by human whole blood assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 403.91, ALogP 5.49, HBA 3, HBD 1, PSA 45.23, QED 0.63
Compound (SMILES): CN1C(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(C(N)=O)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]1Cc1ccccc1
InChIKey: LXZOUGCJBNVKAK-XKIFMCPMSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O55239
Assay: Inhibition of mouse recombinant NNMT using nicotinamide and SAM as substrate assessed as reduction in 1-methyl-nicotinamide formation incubated for 22 to 24 hrs by RapidFire Mass spectroscopy
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1176.37
Compound (SMILES): COc1ccc(NC2=C(c3ccccc3OC)C(=O)NC2=O)cc1OC
InChIKey: XNHQSWIDSXSZBR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: Binding affinity human STK10 by binding displacement assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 354.36, ALogP 2.19, HBA 6, HBD 2, PSA 85.89, QED 0.77
Compound (SMILES): CCOC(=O)[C@@H](Cc1cn(C)c2ccccc12)NC(=O)[C@@H](N)CC(C)C.Cl
InChIKey: PXFDVONNVFXYEP-MCJVGQIASA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human hepatocytes
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 359.47, ALogP 2.14, HBA 5, HBD 2, PSA 86.35, QED 0.71
Compound (SMILES): Cc1c2nc(C(=O)O)cc(Cl)c2cc2c(Cl)cc(C(=O)O)nc12
InChIKey: LLXHLQZJSVCSRH-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as desensitization of zaprinast-induced DMR response preincubated for 1 hr followed by zaprinast stimulation by DMR desensitization assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 351.15, ALogP 3.79, HBA 4, HBD 2, PSA 100.38, QED 0.68
Compound (SMILES): Cn1cc(-c2ccn3c(-c4ccc(-c5cccc(F)c5)s4)cnc3c2)cn1
InChIKey: PNQMNHOOOYLLRK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 (unknown origin) using 5' FAM-KKLNRTLSVA-COOH peptide as a substrate in the presence of ATP incubated for 60 mins by microfluidics assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 374.44, ALogP 5.27, HBA 5, HBD 0, PSA 35.12, QED 0.43
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: BLWGMVWWARNRMV-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor expressed in sf9 insect cell membranes co-expressing GSalphaS incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 422.56, ALogP 3.37, HBA 4, HBD 4, PSA 118.42, QED 0.26
Compound (SMILES): COC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)CNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIKey: IQICLVVSOBZEBA-NSOVKSMOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of SF-tagged DPP4 (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysis
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 688.74, ALogP 1.4, HBA 10, HBD 4, PSA 202.2, QED 0.1
Compound (SMILES): CC(C)(C)c1ccc(-c2ccc3c(C(=O)NCC4CCNCC4)c[nH]c3c2)cc1
InChIKey: QNMZAUPLZFCYGX-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus 2 NS2B (50 to 95 residues)/NS3 (1 to 182 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 = 30400 nM (pChEMBL 4.519999980926514)
Descriptors: MW 389.54, ALogP 4.86, HBA 2, HBD 3, PSA 56.92, QED 0.6
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(OCCN4CCOCC4)cc(C(=O)NCC#N)cc3s2)c(Cl)c1Cl.Cl
InChIKey: RBPRMPXFSQQPIS-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed reduction in relaxation of supercoiled pNO1 DNA measured after 30 mins by fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 537.43, ALogP 3.46, HBA 8, HBD 3, PSA 132.37, QED 0.38
Compound (SMILES): NC(=O)C1CN(Cc2cccc([N+](=O)[O-])c2)c2ccccc2O1
InChIKey: DICXQDJAQVPOML-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His6-tagged/TEV fused SIRT2 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 = 4190 nM (pChEMBL 5.380000114440918)
Descriptors: MW 313.31, ALogP 1.85, HBA 5, HBD 1, PSA 98.7, QED 0.69
Compound (SMILES): COc1ccccc1-c1n[nH]cc1N1CCNCC1
InChIKey: ZHHFTZVFFWFQPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) transfected in HEK293 cells incubated for 1.5 hrs by liquid scintillation counting
Measurement: Ki = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 258.32, ALogP 1.49, HBA 4, HBD 2, PSA 53.18, QED 0.88
Compound (SMILES): COc1cccc(C2CC(c3cc(F)ccc3F)=NN2c2ccc(S(N)(=O)=O)cc2)c1OC
InChIKey: NDXDTKKYWMJWOB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 473.5, ALogP 3.99, HBA 6, HBD 1, PSA 94.22, QED 0.58
Compound (SMILES): C#Cc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIKey: HQVNRYKTWPMSGZ-ADTQRWQWSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: KRas G12D Binding Assay: Table 2: The ability of a compound to bind to KRAS G12D was measured using a TR-FRET displacement assay. Biotinylated GDP-loaded recombinant human KRAS G12D (corresponding to amino acids 1:169, produced at Array BioPharma) was incubated with a custom-made Cy5 labelled tracer, europium labelled streptavidin and compound (2% DMSO final) in buffer (50 mM HEPES [pH 7.5], 5mM MgCl2, 0.005% Tween-20 & 1 mM DTT). After a 60 minute incubation at 22° C., the reaction was measured using a PerkinElmer EnVision multimode plate reader via TR-FRET dual wavelength detection, and the percent of control (POC) calculated using a ratiometric emission factor. 100 POC is determined using no test compound and 0 POC is determined using a concentration of control compound that completely inhibits binding of the tracer to KRAS. The POC values were fit to a 4-parameter logistic curve and the IC50 value was determined as the concentration where the curve crosses 50 POC.
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 582.66, ALogP 4.57, HBA 8, HBD 2, PSA 86.64, QED 0.33
Compound (SMILES): CCOCc1[nH]c(=O)c(-c2nnc(Cc3ccc(Cl)nc3)o2)c(O)c1-c1c(OC)cccc1OC
InChIKey: CYACKGRXWPIXDR-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Agonist activity at rat APJ receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by TR-FRET assay
Measurement: EC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 498.92, ALogP 3.99, HBA 9, HBD 2, PSA 132.59, QED 0.33
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)Cc2nnc[nH]2)nn1C1CCCC1
InChIKey: PEULKBWQZVUUKD-FQEVSTJZSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human AGTRL1 expressed in CHO-K1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 521.67, ALogP 4.02, HBA 8, HBD 2, PSA 110.19, QED 0.39
Compound (SMILES): Cc1cc(-c2c(-c3ccc(F)cc3)nc(N)n3nc(CN4CCCCC4)nc23)c[nH]c1=O
InChIKey: ZALYOQFYJRNSPA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2bR expressed in CHO-K1 cells assessed as inhibition of cAMP accumulation preincubated for 30 mins followed by adenosine addition and measured for 30 mins by HTRF assay
Measurement: IC50 = 127.92 nM (pChEMBL 6.889999866485596)
Descriptors: MW 433.49, ALogP 3.16, HBA 7, HBD 2, PSA 105.2, QED 0.51
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(NC(=O)NCc2ccncc2)cc1
InChIKey: ZNLVTZJKIYFCOJ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Enzyme Assay and NMN Detection: NAMPT reaction was performed in 50 mM HEPES, pH 7.5, containing 5 mM MgCl2, 0.1% Prionex, 0.005% Tween 20, and 1 mM TCEP at room temperature in Greiner 384-well black polypropylene plates. The concentration of substrates and enzymes in the final assay were as follows: ATP (120 uM), nicotinamide (5 uM), phosphoribosylpyrophosphate (6.25 uM), NAMPT enzyme (16 nM), pyrophosphatase (0.04 U/ml) in the final reaction volume 6 uL. Following 2 h incubation the reaction was stopped by addition 2.5 ul 20% acetophenone in dimethyl sulfoxide (DMSO) and 2.5 ul 2 MKOH. Plates were centrifuges and added with 10.5 ul 88% formic acid. The fluorescence (ex380/em460) was measured following another short incubation and 30 min incubation. The increased concentration of NMN was determined from a calibration curve obtained at the time of experiment.
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 334.4, ALogP 1.65, HBA 4, HBD 2, PSA 91.4, QED 0.87
Compound (SMILES): CCC(Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1ccccc1
InChIKey: UJZUXSRRZFTERS-UHFFFAOYSA-N
Target: Retinal dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94788
Assay: Inhibition of human ALDH1A2 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 376.49, ALogP 4.36, HBA 6, HBD 0, PSA 52.71, QED 0.38
Compound (SMILES): Cn1cc(-c2c(-c3ccc(F)cc3)nc(N)n3nc([C@H](O)c4ncccc4F)nc23)ccc1=O
InChIKey: DDIREYKBMODCCJ-HXUWFJFHSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2bR expressed in CHO-K1 cells assessed as inhibition of cAMP accumulation preincubated for 30 mins followed by adenosine addition and measured for 30 mins by HTRF assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 461.43, ALogP 2.49, HBA 9, HBD 2, PSA 124.22, QED 0.42
Compound (SMILES): Cc1nc2cc(Cl)c(Cl)cc2n2cccc12
InChIKey: XSYYAKMJZHEOGW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of recombinant human TC-PTP (2 to 315 residues) expressed in Escherichia coli using pNPP as substrate
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 251.12, ALogP 4.1, HBA 2, HBD 0, PSA 17.3, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)N/N=C\c3ccc(Cl)cc3)cc2-c2cccs2)cc1
InChIKey: UHJIFJNRYFABBN-CFRMEGHHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 40.8 nM (pChEMBL 7.389999866485596)
Descriptors: MW 485.98, ALogP 3.67, HBA 7, HBD 2, PSA 119.44, QED 0.32
Compound (SMILES): NS(=O)(=O)c1cc2cc(Cl)cc(Cl)c2oc1=O
InChIKey: ULIGWIVYSYNUDP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 1249 nM (pChEMBL 5.900000095367432)
Descriptors: MW 294.11, ALogP 1.75, HBA 4, HBD 1, PSA 90.37, QED 0.81
Compound (SMILES): C/C(=C\CC[C@]1(C)CCc2cc(O)cc(C)c2O1)C(=O)O
InChIKey: UIFYLBDURYCRCC-OPGUWZMBSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human PMNL assessed as reduction in 5-LOX product formation preincubated for 10 mins before addition of AA and A23187 and measured after 10 mins by RP-HPLC method
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 290.36, ALogP 3.6, HBA 3, HBD 2, PSA 66.76, QED 0.83
Compound (SMILES): O=C(Nc1c(O)c2ccc(O)cc2oc1=O)c1cccc(OCc2ccccc2)c1
InChIKey: NAUUOTIMIAXMHJ-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3B by time-resolved FRET assay
Measurement: Ki = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 403.39, ALogP 4.04, HBA 6, HBD 3, PSA 109, QED 0.43
Compound (SMILES): NC(=O)C1CN(Cc2cccc(Br)c2)c2ccccc2O1
InChIKey: GYPMBPGUPMFWIY-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His6-tagged/TEV fused SIRT2 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 347.21, ALogP 2.7, HBA 3, HBD 1, PSA 55.56, QED 0.93
Compound (SMILES): COc1ccc(Cl)cc1[C@@H]1C[C@H]1CNCCCCOc1ccc2ccc(=O)[nH]c2c1
InChIKey: ZLBHXUMEHKLNDW-FXAWDEMLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 426.94, ALogP 4.74, HBA 4, HBD 2, PSA 63.35, QED 0.46
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@H](Cc1cccc2ccccc12)C(=O)N1Cc2[nH]c3ccccc3c2C[C@@H]1C(=O)O
InChIKey: QMMRLPSWPSDJFS-FKFMCLSGSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293T cells co-expressing Galphai1 RlucII assessed as dissociation of Galphai1 from Gbetta/gamma subunit measured using coelenterazine luciferase substrate incubated for 5 mins by BRET assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1666.96
Compound (SMILES): c1ccc(-c2ccc3c(Nc4ccc5scnc5c4)ccnc3c2)cc1
InChIKey: XNKMNBXGVDBVPN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 353.45, ALogP 6.26, HBA 4, HBD 1, PSA 37.81, QED 0.42
Compound (SMILES): CCc1cc(Nc2nc(NCCc3ccc(F)cc3)nc3cccc(F)c23)n[nH]1
InChIKey: KFXDAXMJWYLKDE-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant full length human Aurora A using LRRASLG as substrate incubated for 40 mins in presence of [gamma-33ATP] by radiometric scintillation counting method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 394.43, ALogP 4.59, HBA 5, HBD 3, PSA 78.52, QED 0.43
Compound (SMILES): COc1ccn(-c2ccc(N3CCN(CCc4c[nH]c5ccc(C#N)cc45)CC3)cc2)c(=O)c1
InChIKey: YSPVXNSRCZUGOK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Rat Synaptosome Binding Assay: The synaptosomes (150 μg) prepared from a rat brain were incubated at 37° C. for 15 minutes with 0.1 μCi [3H]5-HT in the absence or presence of the test compound or the reference compound in a buffer solution containing 106.2 mM NaCl, 4.5 mM KCl, 2.25 mM MgSO4, 1.08 mM NaH2PO4, 22.5 mM NaHCO3, 9.9 mM glucose, 9 μM EGTA and 45 μM ascorbic acid (pH 7.4).The basal control activity was determined by incubating the same mixture at 4° C. for 15 minutes in the presence of 10 μM imipramine to block the uptake of 5-HT, which was taken as the standard reference compound and tested in each experiment at several concentrations to obtain an inhibition curve.Following the incubation, the samples were filtered rapidly under vacuum through glass fiber filters (GF/B, Packard) and rinsed twice with an ice-cold incubation buffer using a 96-sample cell harvester (Unifilter, Packard) to eliminate free [3H]5-HT. The filters were dried and the retained radioactivity was measured in a scintillation counter (Topcount, Packard) using a scintillation cocktail (Microscint 0, Packard). The experimental results were expressed as a percent inhibition of the control uptake of [3H]5-HT.Data AnalysisInhibition of serotonin transporter in rat synaptosome was measured by the concentrations of [3H]5-HT. The test compounds were required to be tested at least twice in the case of the concentration thereof being greater than 6 log, and the obtained data were subjected to a nonlinear regression analysis via a curve of Hill equation, to obtain IC50 value.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 453.55, ALogP 3.56, HBA 6, HBD 1, PSA 77.29, QED 0.48
Compound (SMILES): O/N=C(/Nc1cccc(F)c1)c1ccc2occc2c1
InChIKey: VHDBHUCWPTZAAY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 270.26, ALogP 3.82, HBA 3, HBD 2, PSA 57.76, QED 0.32
Compound (SMILES): O=C(O)c1ccccc1-c1cccc2c1c(-c1cccc(C(F)(F)F)c1)cn2Cc1cccc2ccccc12
InChIKey: YGCPADWESJRXBM-UHFFFAOYSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Binding affinity to Bcl-2 (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 521.54, ALogP 8.89, HBA 2, HBD 1, PSA 42.23, QED 0.25
Compound (SMILES): C[C@@]1(CCCB(O)O)CCN[C@@H]1C(=O)O
InChIKey: FMISGYKXZXGVNB-VXNVDRBHSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human ARG1 in HEK293 cells by cell based assay
Measurement: EC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 215.06
Compound (SMILES): CCOc1cccc2cc(S(N)(=O)=O)c(=O)oc12
InChIKey: LXRSALAUTHMGJG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 93.4 nM (pChEMBL 7.03000020980835)
Descriptors: MW 269.28, ALogP 0.84, HBA 5, HBD 1, PSA 99.6, QED 0.83
Compound (SMILES): CC(C)(O)CCO[C@]1(c2ccc(Cl)cc2)c2ccc(C(C)(C)O)cc2C(=O)N1Cc1ccc(Cl)cc1
InChIKey: QFAIKCYCAGIEDP-GDLZYMKVSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding Assay (ELISA): The ELISA assay was performed in streptavidin coated plates which were preincubated with 200 ul per well of 1 μg ml−1 biotinylated IP3 peptide. The plates were ready to use for MDM2 binding after washing the plate with PBS.Compounds and control solutions in DMSO aliquoted in 96-well plates were pre-incubated in a final 2.5-5% (v/v) DMSO concentration at room temperature (for example 20C.) for 20 min with 190 ul aliquots of optimized concentrations of in vitro translated MDM2, before transfer of the MDM2-compound mixture to the b-IP3 streptavidin plates, and incubation at 4C. for 90 min. After washing three times with PBS to remove unbound MDM2, each well was incubated at 20C. for 1 hour with a TBS-Tween (50 mM Tris pH7.5; 150 mM NaCl; 0.05% Tween 20 nonionic detergent) buffered solution of primary mouse monoclonal anti-MDM2 antibody (Ab-5, Calbiochem, used at a 1/10000 or 1/200 dilution depending on the antibody stock solution used), then washed three times with TBS-Tween before incubation for 45 mins at 20C. with a TBS-Tween buffered solution of a goat-anti-mouse horseradish peroxidase (HRP) conjugated secondary antibody (used at 1/20000 or 1/2000 depending on the antibody stock solution). The unbound secondary antibody was removed by washing three times with TBS-Tween. The bound HRP activity was measured by enhanced chemiluminesence (ECL, Amersham Biosciences) using the oxidation of the diacylhydrazide substrate, luminol, to generate a quantifiable light signal. The percentage of MDM2 inhibition at a given concentration is calculated as the [1−(RLU detected in the compound treated sample−RLU negative DMSO control)÷(RLU of DMSO positive and negative controls)]x100 or as the (RLU detected in the compound treated sample ÷ RLU of DMSO controls)x100.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 528.48, ALogP 6.26, HBA 4, HBD 2, PSA 70, QED 0.36
Compound (SMILES): CC(C)(C)NC(CO)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: QCAXNQGEJPFMGD-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in CHO cells harboring beta2-beta-arr assessed as induction of beta-arrestin 2 recruitment using beta-galactosidase as substrate preincubated for 90 mins followed by substrate addition and measured after 60 mins by luminescence assay
Measurement: EC50 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 276.34, ALogP 1.66, HBA 4, HBD 4, PSA 85.35, QED 0.69
Compound (SMILES): C[C@H](Oc1ccc(C(=O)NCC[C@H]2CNCCO2)cc1-c1cn(C)nn1)c1ccccn1
InChIKey: WIXUVHPFMARONI-WMZOPIPTSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 436.52, ALogP 2.13, HBA 8, HBD 2, PSA 103.19, QED 0.56
Compound (SMILES): O=c1c2cc(NCc3ccc(Cl)cc3O)ccc2nc2n1CCC2
InChIKey: TVQYUDLGIGPQTI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by addition of substrate and measured after 15 mins by Ellman's method
Measurement: IC50 = 21650 nM (pChEMBL 4.670000076293945)
Descriptors: MW 341.8, ALogP 3.31, HBA 5, HBD 2, PSA 67.15, QED 0.77
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2[C@@H]3COC[C@@H]32)cc2c1OC[C@@]2(CO)c1ccccc1
InChIKey: ZOPUXXSPXVUROW-MUCNXURCSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD1 domain (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 408.45, ALogP 1.09, HBA 5, HBD 3, PSA 96.89, QED 0.69
Compound (SMILES): CCCCCCS(=O)(=O)NC(=O)c1ccc(CSCc2ccc(-c3ccccc3)cc2)cc1
InChIKey: MKXMABKUVSOEJF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B using pNPP as substrate incubated for 30 min
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 481.68, ALogP 6.43, HBA 4, HBD 1, PSA 63.24, QED 0.3
Compound (SMILES): O=c1c2c(Cl)cccc2nc([C@@H](Nc2ncnc3nc[nH]c23)C2CCC2)n1-c1ccccc1
InChIKey: UDSRXNFTFHNQAG-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human full length His-tagged p110beta expressed in baculovirus expression system measured after 60 mins in presence of ATP by ATP-competitive binding assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 457.93, ALogP 4.66, HBA 7, HBD 2, PSA 101.38, QED 0.4
Compound (SMILES): Cc1cccc(-c2n[nH]cc2N2CCCNCC2)c1
InChIKey: DZSVIKVOAPBNLM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) transfected in HEK293 cells incubated for 1.5 hrs by liquid scintillation counting
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 256.35, ALogP 2.18, HBA 3, HBD 2, PSA 43.95, QED 0.87
Compound (SMILES): CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)c2c(CN)nn(-c3ccccc3)c21
InChIKey: QEHZKPQZGREGTJ-ZCYQVOJMSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of DCN1 (unknown origin) dependent cullin neddylation assessed as decrease in NEDD8 transfer from UBE2M to CUL2 using CUL2 as substrate preincubated for 15 mins in presence of ATP followed by substrate addition by fluorescence imaging analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 551.54, ALogP 4.79, HBA 5, HBD 2, PSA 93.25, QED 0.34
Compound (SMILES): NC(=O)c1ccc2c(c1)cc(Br)c1ccnc(N)c12
InChIKey: OHHWUWXPWKJQHC-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CSNK2A1(unknown origin) using Ser/Thr 11 as substrate incubated for 60 mins in presence of ATP by Z'-LYTE assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 316.16, ALogP 2.83, HBA 3, HBD 2, PSA 82, QED 0.68
Compound (SMILES): COc1cc2c(cc1O)CN(Cc1ccccc1CNC(=O)c1ccc(F)cc1)CC2
InChIKey: QMHQSKUJOYRTHB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-methylspiperone from dopamine D3 receptor (unknown origin)
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 420.48, ALogP 4.03, HBA 4, HBD 2, PSA 61.8, QED 0.63
Compound (SMILES): COc1c(-c2ccc(F)cc2)cc(S(=O)(=O)Nc2ccc(F)c(CC(=O)O)c2)c2ccccc12
InChIKey: RWLHPMCYJAWIQT-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of 1,8-ANS from FABP5 (unknown origin) incubated for 3 mins by fluorescence based analysis
Measurement: IC50 = 14640 nM (pChEMBL 4.829999923706055)
Descriptors: MW 483.49, ALogP 5.22, HBA 4, HBD 2, PSA 92.7, QED 0.38
Compound (SMILES): O=[N+]([O-])C1=Cc2ccccc2OC1C(F)(F)F
InChIKey: BGTJUOYBNMSGRC-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as inhibition of UDP-induced intracellular calcium mobilization preincubated with compound for 5 mins followed by UDP addition by calcium-4 dye based FLIPR assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 245.16, ALogP 2.63, HBA 3, HBD 0, PSA 52.37, QED 0.56
Compound (SMILES): Cn1c(Cl)cnc1CNc1ccc2sncc2c1
InChIKey: CSSDJSDSVXAGMG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Agonist activity at human TRPV4 expressed in HEK cells assessed as increase in GSK1016790A-induced intracellular calcium level measured after 1 hr by FLIPR assay
Measurement: EC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 278.77, ALogP 3.3, HBA 5, HBD 1, PSA 42.74, QED 0.8