lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccccc6)c(=O)c45)cc3F)ccnc2cc1OCC(C)(C)O
InChIKey: IGPDFRGHANCKMA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition Assay: A study on inhibition of protein kinases activity at in vitro biochemical levelMaterial and method: kinases such as c-Met, VEGFR-2, Axl and RET, obtained from Invitrogen; HTRF KinEASE; TK kit (Cisbio Company); 384-well plate (Greiner Company); ATP (Sigma Company), MgCl2 (Sigma Company); PHERAstar FS multifunctional plate reader (BMG Company); conventional centrifuge (StaiteXiangyi Company); incubator (Binder Company). Dilution and storage of compounds: depending on solubility, the test compounds are prepared as stock solutions of 0.5-10 mmol/L with dimethyl sulphoxide (DMSO), and aliquots of the stock are stored at −20° C.;Preparation of working solution of the compounds: Before test, aliquots of the compounds are removed from the refrigerator, and diluted with pure DMSO to 50× of the level needed; and then the compounds are diluted with deionized water to 4× of the level needed;Preparation of 1.33× enzymatic buffer: 5× enzymatic buffer (from HTRF kit) is diluted to 1.33× with deionized water, and appropriate components of the final level 1.33× are added: 1.33 mmol/L dithiothreitol (DTT) and 1.33 mmol/L MgCl2;Preparation of kinase working solution: Met is diluted to 2× final level required, 0.2 ng/μL, with 1.33× enzymatic buffer;Preparation of substrate working solution: the substrate labeled with biotin (from HTRF kit) and ATP (10 mM) are diluted with 1.33× enzymatic buffer to prepare a mixture at 4× of the final level required;Preparation of the testing working solution: Streptavidin-XL665, 16.67 μmol/L is diluted with HTRF test buffer to 4× of the final level required, and then mixed with antibody-Cryptate of the same volume (both from the HTRF kit).Enzymatic reaction step: 4 μl of kinase working solution is added to each well of the low volume 384-well plate. Meanwhile, 4 μL 1.33× enzymatic buffer is added as the negative control. 2 μL compound working solution is added into each well, and 2 μL 8% DMSO in water is added as zero compound level control (i.e., positive control). At 25° C. (or 30 C), incubate for 5-10 min; add 2 μL substrate working solution into each well to initiate the enzymatic reaction. Allow to react while shaking at 25° C. (or 30° C.) for 15-60 min.
Measurement: IC50 = 48.9 nM (pChEMBL 7.309999942779541)
Descriptors: MW 592.63, ALogP 6.97, HBA 8, HBD 3, PSA 118.59, QED 0.16
Compound (SMILES): NC(CCCCB(O)O)(CCCNCCc1ccccc1)C(=O)O
InChIKey: HOLSSIRGZOSRNR-UHFFFAOYSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of human Arg2 using L-arginine as substrate after 60 mins by spectrophotometric analysis
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 336.24
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2cc(-c3cccc(Oc4ccccc4)c3)ccc12
InChIKey: BDMDKGVLDDBIFR-NRFANRHFSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 529.57, ALogP 7.27, HBA 5, HBD 3, PSA 74.86, QED 0.22
Compound (SMILES): Nc1nn2c(-c3ccc(F)cc3)ccnc2c1/N=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: PEGVFQMGKHGCER-WCWDXBQESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydrase assay
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 411.42, ALogP 3.18, HBA 8, HBD 2, PSA 141.09, QED 0.5
Compound (SMILES): CNS(=O)(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c3nc(-c4ccc(O)cc4C)ccc32)cc1
InChIKey: LRZLWEPJKYOTMH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at RORgamma in human whole blood derived CD4-positive T cells assessed as inhibition of IL-17 secretion from differentiated Th17 cells preincubated for 1 hr and measured after 48 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 506.63, ALogP 4.21, HBA 5, HBD 3, PSA 111.63, QED 0.48
Compound (SMILES): CC(C)Oc1cncc(C(=O)Nc2c[nH]nc2C(=O)Nc2ccc(OC3CCN(C)CC3)nc2)c1
InChIKey: YXILMKSTKWCDIJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 479.54, ALogP 2.96, HBA 8, HBD 3, PSA 134.36, QED 0.45
Compound (SMILES): Cc1c(-c2cccs2)nc2ccc(Br)cc2c1C(=O)NCCc1cccnc1
InChIKey: OZNJZQNGFAXOPO-UHFFFAOYSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Displacement of [3H]PGF2alpha from full-length recombinant human FP receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 452.38, ALogP 5.4, HBA 4, HBD 1, PSA 54.88, QED 0.44
Compound (SMILES): COc1ccccc1CNC(=O)CCCN1CCN(c2ccccc2OC)CC1.Cl
InChIKey: ZVBFSTQJKLZFPQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 869 nM (pChEMBL 6.059999942779541)
Descriptors: MW 397.52, ALogP 2.92, HBA 5, HBD 1, PSA 54.04, QED 0.71
Compound (SMILES): C=CC(=O)N1CCC[C@@H](Cn2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: RJVPPRLLAQYFNC-LJQANCHMSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using Poly(Glu4,Tyr1) as substrate in presence of ATP
Measurement: IC50 = 1.71 nM (pChEMBL 8.770000457763672)
Descriptors: MW 453.55, ALogP 4.9, HBA 6, HBD 1, PSA 86.27, QED 0.42
Compound (SMILES): CC(C)OC(=O)N1CCC(n2cc(C(=O)Nc3cc4cc(-c5cnn(C)c5)ncc4cn3)cn2)CC1
InChIKey: BXMJYIORZOCOHW-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 488.55, ALogP 3.66, HBA 9, HBD 1, PSA 120.06, QED 0.46
Compound (SMILES): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(C)c(O)c2)c(F)c1
InChIKey: SMNSHRFMQNHFJB-SJCJKPOMSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 expressed in HEK 293 cells co-expressing Galpha15 measured every 1.5 sec for 80 sec by Fluo-4 NW staining based scanning fluorometric method
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 391.37, ALogP 2.39, HBA 4, HBD 4, PSA 99.69, QED 0.64
Compound (SMILES): CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(C)ncnc4C4CC4)nc3n(C(C)C)c2=O)nc1
InChIKey: XIGKBDRHXWMIII-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at RORgamma in human whole blood derived CD4-positive T cells assessed as inhibition of IL-17 secretion from differentiated Th17 cells preincubated for 1 hr and measured after 48 hrs
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 520.62, ALogP 3.21, HBA 11, HBD 1, PSA 145.51, QED 0.37
Compound (SMILES): O=C(/C=C/c1ccc(C(=C2CCCCC2)c2ccc(O)cc2)cc1)NCCCNC(=O)/C=C/c1ccc(C(=C2CCCCC2)c2ccc(O)cc2)cc1
InChIKey: RMFKJHOSIFDLKJ-RVSCTIAXSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescent-labelled E2 from recombinant human GST-tagged ERbeta by LanthaScreen TR-FRET assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 706.93, ALogP 9.98, HBA 4, HBD 4, PSA 98.66, QED 0.09
Compound (SMILES): CN1CCCC1CCOc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(Br)cc2)cc1.Cl
InChIKey: ZBOQIIBJBGASRG-DHKWPOFJSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Binding affinity to GST-tagged ERRalpha LBD (unknown origin) using fluorescein PGC1alpha as coactivator incubated for 1 hr by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 = 5137 nM (pChEMBL 5.289999961853027)
Descriptors: MW 520.51, ALogP 7.04, HBA 3, HBD 1, PSA 32.7, QED 0.29
Compound (SMILES): O=C(O)[C@H]1CCCCN1C(=O)C(CS)Cc1ccccc1
InChIKey: BUVJKPXAJVVXFT-ARLHGKGLSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM1 (unknown origin) by differential scanning fluorimetry
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 307.42, ALogP 2.24, HBA 3, HBD 2, PSA 57.61, QED 0.82
Compound (SMILES): Nc1nc(Cl)c2ccn(Cc3ccc(C(=O)Nc4cc(F)ccc4N)cc3)c2n1
InChIKey: JENFTFNORBJWMJ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 expressed in baculovirus using fluorogenic peptide p53 residues 379-382 (RHKK(Ac)AMC) as substrate by Fluorescence analysis
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 410.84, ALogP 3.69, HBA 6, HBD 3, PSA 111.85, QED 0.35
Compound (SMILES): C=CC(=O)Nc1cccc(C(=O)Nc2ncc(N3CCN(C)CC3)s2)c1
InChIKey: OGMXGSAAVJTTCI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.47, ALogP 2.27, HBA 6, HBD 2, PSA 77.57, QED 0.79
Compound (SMILES): Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1COc1ccc(C(=O)O)cc1F
InChIKey: VYILVUHVCFUNJS-UHFFFAOYSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Antagonist activity at human FPR expressed in human Chem-1 cells assessed as inhibition of PGF2alpha-induced calcium flux preincubated for 10 mins followed by PGF2alpha stimulation and measured for 120 secs by fluo-8 AM dye based fluorescence assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 466.31, ALogP 6.39, HBA 3, HBD 1, PSA 59.42, QED 0.37
Compound (SMILES): Cn1c(-c2ccccc2)nc2ccc(Oc3ccc(O)c(C(C)(C)C)c3)cc21
InChIKey: BJNXJEAIZGYIIW-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Agonist activity at recombinant full-length human ERRalpha expressed in MG63 cells assessed as transcriptional activation incubated for 18 hrs by dual-Glo luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.47, ALogP 6.04, HBA 4, HBD 1, PSA 47.28, QED 0.48
Compound (SMILES): N#CCCn1nc(-c2ccc(-c3ccccc3)cc2)oc1=O
InChIKey: VRDKKDRDHMBJBS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat brain mitochondrial MAO-B using [14C]-PEA as substrate by radioassay method
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 291.31, ALogP 3.08, HBA 5, HBD 0, PSA 71.82, QED 0.74
Compound (SMILES): CCCCCn1nc(C(=O)NC(C)(C)CO)c([N+](=O)[O-])c1C(C)(C)C
InChIKey: CYSBUKXGVLCODW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 354.45, ALogP 2.78, HBA 6, HBD 2, PSA 110.29, QED 0.42
Compound (SMILES): COc1cc2ncnc(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)c2cc1OCCCN1CCOCC1
InChIKey: LCKSLCUQDDPKQN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR2 kinase domain (unknown origin)
Measurement: IC50 = 121.4 nM (pChEMBL 6.920000076293945)
Descriptors: MW 666.68, ALogP 6.46, HBA 10, HBD 2, PSA 123.72, QED 0.15
Compound (SMILES): O=C(Nc1cccnc1)N1CC[C@@H]2CN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C[C@H]2C1
InChIKey: NEYYEHJSQDKWHF-RTWAWAEBSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH1 incubated for 60 mins
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 462.98, ALogP 5.51, HBA 4, HBD 1, PSA 57.7, QED 0.54
Compound (SMILES): CCCCC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(N6CCCCC6)nccc5[nH]4)c3n2)c1
InChIKey: BHZZFKIHIVBDBD-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 494.6, ALogP 5.68, HBA 6, HBD 3, PSA 115.48, QED 0.27
Compound (SMILES): COc1cccc(C2CC(c3ccc(C)cc3)=NN2C(=O)Cn2c(=O)oc3ccc(Cl)cc32)c1OC
InChIKey: ZNXQJGHBFWULLY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate incubated for 30 mins by Amplex red reagent based fluorescence analysis
Measurement: Ki = 91290 nM (pChEMBL 4.039999961853027)
Descriptors: MW 505.96, ALogP 4.95, HBA 7, HBD 0, PSA 86.27, QED 0.37
Compound (SMILES): CCCCCn1nc(C(=O)NC(C)(C)CO)cc1C(C)C
InChIKey: FVPNMDDLFFGZJN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 38.5 nM (pChEMBL 7.420000076293945)
Descriptors: MW 295.43, ALogP 2.7, HBA 4, HBD 2, PSA 67.15, QED 0.72
Compound (SMILES): Cc1ccc(-n2c(CC(C)C)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1
InChIKey: FRTXYGKAPYWUDO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Positive allosteric modulator activity at human dopamine D1 receptor expressed in CHO-K1 cells assessed as potentiation of dopamine-induced beta-arrestin2 recruitment by measuring dopamine EC50 at 50 uM incubated for 90 mins by PathHunter assay (Rvb = 1.4 uM)
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 373.46, ALogP 3.74, HBA 5, HBD 0, PSA 56.89, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(CCCC(=O)NCc2ccccc2O)CC1.Cl
InChIKey: YATUFFWTQKAHQK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 319 nM (pChEMBL 6.5)
Descriptors: MW 383.49, ALogP 2.62, HBA 5, HBD 2, PSA 65.04, QED 0.73
Compound (SMILES): O=C(O)Cc1ccc(CNC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)nc1
InChIKey: FGMLEAPNNGWQGI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat assessed as inhibition of N-terminal biotinylated co-activator SRC1 recruitment measured after 60 mins by FRET assay
Measurement: IC50 = 390.1 nM (pChEMBL 6.409999847412109)
Descriptors: MW 514.29, ALogP 5.9, HBA 4, HBD 3, PSA 100.55, QED 0.36
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3F)c2cc1OC
InChIKey: UMVARAZJYYZKEH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD/D835Y double mutant (unknown origin) expressed in mouse BaF3 cells
Measurement: IC50 = 3.48 nM (pChEMBL 8.460000038146973)
Descriptors: MW 480.5, ALogP 6.11, HBA 7, HBD 2, PSA 107.74, QED 0.34
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2cnc(CN3CCC4(C=Cc5ccccc54)CC3)s2)cc1
InChIKey: LJLSDEMEFGKOKZ-DEOSSOPVSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human recombinant full length GPR40 overexpressed in human HEK293 cells assessed as increase in intracellular calcium level measured over 3 mins by calcium 4 dye based FLIPR assay
Measurement: EC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 498.65, ALogP 5.86, HBA 5, HBD 1, PSA 62.66, QED 0.39
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4cc(C)ccc4n3)C2)cc1
InChIKey: CTFVTQDBNNPXAX-LJQANCHMSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 403.49, ALogP 3.61, HBA 5, HBD 2, PSA 87.22, QED 0.68
Compound (SMILES): CC#CCCOC(=O)N[C@@H]1CCN(C(=O)N[C@@H](C(=O)N2CCC[C@H]2c2nc(-c3ccc([C@H]4CC[C@H](NC(=O)c5cnccn5)CC4)cc3)c[nH]2)c2ccccc2)C1
InChIKey: ZKCDLTWXVXUCNK-WMOIWWGFSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of Hepatitis C virus 1b NS5A
Measurement: EC50 < 0.01 nM (pChEMBL 11)
Descriptors: MW 771.92, ALogP 5.65, HBA 8, HBD 4, PSA 174.54, QED 0.11
Compound (SMILES): C=CC(=O)Nc1ncnc2c1c(-c1ccc(-c3ccccc3)cc1)nn2C(C)(C)C
InChIKey: ZXVVUQPZDXGGJY-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 in human HeLa cells assessed as reduction in proteasomal turnover of p97-dependent reporter substrate UbG76V-GFP incubated for 120 mins by luciferase reporter gene assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 397.48, ALogP 5.04, HBA 5, HBD 1, PSA 72.7, QED 0.49
Compound (SMILES): CN1CC=C(c2c(O)cc(O)c3c(=O)cc(-c4ccc(Sc5nc6ccccc6[nH]5)cc4)oc23)CC1
InChIKey: NBOBLXOZHBALAX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 in presence of ATP by ADP-glo luminescent assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 497.58, ALogP 5.62, HBA 7, HBD 3, PSA 102.59, QED 0.3
Compound (SMILES): CC(C)(O)CNc1nc(Nc2ccccc2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: DHTXNDNLQILJAY-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R172K mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-ketoglutarate and NADPH as substrate preincubated with enzyme for 15 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 1434 nM (pChEMBL 5.840000152587891)
Descriptors: MW 404.4, ALogP 3.88, HBA 7, HBD 3, PSA 95.85, QED 0.57
Compound (SMILES): CN(C)C/C=C/C(=O)N(C)c1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)cc1
InChIKey: LNYCRXZEMSCWFG-VHTFYLNKSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 458.57, ALogP 3.04, HBA 6, HBD 1, PSA 81.67, QED 0.55
Compound (SMILES): CC1CCCN(CCCCCCOc2ccc3oc4ccc(Cl)cc4c(=O)c3c2)C1
InChIKey: HAIDCJHWMODKNB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using ATCI as substrate incubated for 5 mins followed by substrate addition and measured after 5 mins by spectrophotometric based Ellman's method
Measurement: IC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 427.97, ALogP 6.27, HBA 4, HBD 0, PSA 42.68, QED 0.31
Compound (SMILES): COc1cccc2nn(CC(=O)N[C@@H](C)c3ccc(Cl)cc3)c(=O)n12
InChIKey: ARQGCXDJOBWYMU-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 360.8, ALogP 2.04, HBA 6, HBD 1, PSA 77.63, QED 0.75
Compound (SMILES): CN1CC[C@@H](c2c(OP(=O)(O)O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@@H]1CO
InChIKey: LXRJNNLNUWGVCX-OCCSQVGLSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 481.83, ALogP 3.07, HBA 7, HBD 4, PSA 140.67, QED 0.4
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1coc2ccccc2c1=O
InChIKey: YYQSIEUYVCJQSZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 6 mins followed by substrate addition and measured for 180 secs by Ellman's method
Measurement: IC50 = 18670 nM (pChEMBL 4.730000019073486)
Descriptors: MW 362.43, ALogP 3.19, HBA 4, HBD 1, PSA 62.55, QED 0.77
Compound (SMILES): c1ccc(-c2ncc(-c3ccc(-c4ccccn4)nc3)[nH]2)cc1
InChIKey: YTIJFNURMIREQH-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of HPGDS (unknown origin) assessed as reduction in reduction in LPS-induced PGD2 level by ELISA
Measurement: IC50 = 44.5 nM (pChEMBL 7.349999904632568)
Descriptors: MW 298.35, ALogP 4.2, HBA 3, HBD 1, PSA 54.46, QED 0.62
Compound (SMILES): Cn1cc(-c2cnc(Nc3cnc(C#N)cn3)cc2NC[C@H]2CNCCO2)cn1
InChIKey: HGYKCQUYMKJVQI-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT-29 cells assessed as abrogation of etoposide-induced G2 checkpoint arrest by ELISA
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 391.44, ALogP 1.29, HBA 10, HBD 3, PSA 125.6, QED 0.57
Compound (SMILES): O=C(Nc1cncc(-c2ccc3[nH]nc(-c4nc5ccncc5[nH]4)c3c2)c1)C1CC1
InChIKey: BFQWRZCMQYENNR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 395.43, ALogP 3.91, HBA 5, HBD 3, PSA 112.24, QED 0.43
Compound (SMILES): Cc1ccc(N2CCN(CC(=O)NCc3ccc(S(N)(=O)=O)cc3)CC2)cc1
InChIKey: YLSJQGSPJAIOOM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 90.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 402.52, ALogP 1.08, HBA 5, HBD 2, PSA 95.74, QED 0.75
Compound (SMILES): C[C@H](NC(=O)[C@@H](CC(=O)N1CCC(N2CCCCC2)CC1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1)c1ccccc1
InChIKey: FJUKOXWSIGULLE-AVSCZAOXSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1a receptor expressed in human 1321N1 cells assessed as decrease in Arg8-vasopressin-stimulated calcium flux by fluorometric calcium assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 703.88, ALogP 5.59, HBA 6, HBD 1, PSA 102.5, QED 0.26
Compound (SMILES): C=CC(=O)N1CCCc2cc(C(=O)N3CC[C@@H](Nc4ncc5ccccc5n4)C3)ccc21
InChIKey: MHPRDIRNBCRGKO-HXUWFJFHSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 427.51, ALogP 3.42, HBA 5, HBD 1, PSA 78.43, QED 0.65
Compound (SMILES): CCNc1ncc2c(n1)N(CC)CCN(c1cccc(-c3nnc(C)o3)c1)C2=O
InChIKey: KHEAUDGDAOTKCC-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-nisoxetine from human NET expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 393.45, ALogP 2.75, HBA 8, HBD 1, PSA 100.28, QED 0.71
Compound (SMILES): C=CCOc1ccc2occc2c1[C@H]1C[C@@H]1CN.Cl
InChIKey: CSTYJUKZFXDVEQ-IYJPBCIQSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in human Flp-In-293 cells assessed as induction of calcium flux incubated for 1 hr by Fluo-4 direct dye based FLIPR assay
Measurement: EC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 243.31, ALogP 3.06, HBA 3, HBD 1, PSA 48.39, QED 0.82
Compound (SMILES): C[C@@H]1CC([C@H](O)CC2CC(=O)N(CC(=O)NC3C4CC5(C)CC3CC(C)(C4)C5)C(=O)C2)C(=O)[C@@H](C)C1
InChIKey: WFAKYBBHHPJJRZ-QOARVIGASA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of human FKBP12 assessed as reduction in PPIase activity using succinyl-Ala-Leu-Pro-Phe-4-nitroanilide as substrate incubated for 4 mins by absorbance method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 500.68, ALogP 3.48, HBA 5, HBD 2, PSA 103.78, QED 0.54
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCN2CCC(Cc3ccccc3)CC2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C1=O
InChIKey: FLFNAHDPAHKVGI-ZKUUFLNTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human Rluc8-tagged MOP expressed in HEK293 cells coexpressing eYFP-tagged beta-arrestin-2 assessed as beta-arrestin-2 recruitment incubated for 5 mins by luminometer analysis
Measurement: EC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 1014.29
Compound (SMILES): COc1cc(OC)c2c(N3CCS(=O)(=O)CC3)nc(-c3cc(C)c(OCCCCCC(=O)NO)c(C)c3)nc2c1
InChIKey: YRUAJZFECDBHMT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human His-tagged HDAC1 expressed in insect cells using Ac-Leu-Gly-Lys(Ac)-AMC as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 99.61 nM (pChEMBL 7)
Descriptors: MW 572.68, ALogP 3.61, HBA 10, HBD 2, PSA 140.18, QED 0.2
Compound (SMILES): Cn1cnc2c(-c3ccc4c(c3)[C@](C)(Cc3ccccc3)C(=O)N4)ncnc21
InChIKey: NQXCKWSIQSYSKN-QFIPXVFZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human Ramos cells assessed as reduction in anti-IgM-induced AKT phosphorylation at Ser473 residue preincubated for 20 mins followed by anti-IgM stimulation for 30 mins
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 369.43, ALogP 3.48, HBA 5, HBD 1, PSA 72.7, QED 0.6
Compound (SMILES): COc1cc(OC)cc(-c2noc(N3CCN(C)C4(CCN(c5ccnc(C)c5)CC4)C3)n2)c1
InChIKey: NZYTZRHHBAJPKN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase PRDM7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQW5
Assay: Inhibition of PRDM7 (unknown origin) using biotin-tagged Histone H3 (1 to 25) and 3H-SAM as substrate incubated for 90 mins by topcount plate reader analysis
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 464.57, ALogP 3.25, HBA 9, HBD 0, PSA 79.99, QED 0.57
Compound (SMILES): COc1ccc(-c2cccc(C#N)c2)n2nc(C3(C(=O)O)CC3)nc12
InChIKey: WUDHKQUCZMKQJW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D in human PBMC assessed as reduction in lipopolysaccharide-induced TNFalpha production pre-incubated for 30 mins before LPS stimulation for 18 hrs by AlphaLISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.34, ALogP 2.39, HBA 6, HBD 1, PSA 100.51, QED 0.79
Compound (SMILES): NS(=O)(=O)c1cccc(-c2nnc(-c3cccs3)o2)c1
InChIKey: FNSSXSZONBGFAX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 by stopped flow CO2 hydrase assay
Measurement: Ki = 217.3 nM (pChEMBL 6.659999847412109)
Descriptors: MW 307.36, ALogP 2.11, HBA 6, HBD 1, PSA 99.08, QED 0.8
Compound (SMILES): C[C@@H](c1ccc2ncccc2c1)c1nnc2sc(-c3cnn(C)c3)nn12
InChIKey: AMVSPCWTSDZDPI-NSHDSACASA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET in human SNU-5 cells measured after 6 hrs by steady-glo luciferase reporter gene assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 361.43, ALogP 3.29, HBA 8, HBD 0, PSA 73.79, QED 0.49
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(N[C@H]4CC[C@H](O)CC4)n3)cc12
InChIKey: ICAXEGHQEDAHIQ-HDJSIYSDSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 323.4, ALogP 3.04, HBA 5, HBD 3, PSA 86.72, QED 0.69
Compound (SMILES): CCCCCn1nc(C(C)(C)C)cc1C(=O)NC12CC3CC(CC(O)(C3)C1)C2
InChIKey: CNKULURGOKUKDK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 387.57, ALogP 4.18, HBA 4, HBD 2, PSA 67.15, QED 0.72
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccc3c(C)cc(=O)oc3c2)c(F)c1
InChIKey: DJHMGIJYNLTEAW-XBXARRHUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 assessed as inhibition constant preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 353.35, ALogP 3.9, HBA 4, HBD 1, PSA 68.54, QED 0.57
Compound (SMILES): O=C(Nc1cccc(CNC(=O)c2sc3ccccc3c2OCc2cccc([N+](=O)[O-])c2)c1)c1ccccc1
InChIKey: HGHIDBNTOMZSTP-UHFFFAOYSA-N
Target: Sentrin-specific protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC62
Assay: Inhibition of recombinant human SNEP2 (365 to 589 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 537.6, ALogP 6.57, HBA 6, HBD 2, PSA 110.57, QED 0.16
Compound (SMILES): CN1CC2c3cccc(=O)n3CC3C2[C@H](CO)CC31
InChIKey: VKUPFPYBQLXLIG-OBVGNTIESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR by radioligand competition analysis
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 260.34, ALogP 0.5, HBA 4, HBD 1, PSA 45.47, QED 0.8
Compound (SMILES): Nc1ccc(-c2ccc3ncc(-c4nnco4)c(NCCCn4ccnc4)c3c2)cc1
InChIKey: ZKIKODBQYDIGIR-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of Top1 in human MCF7 cells using supercoiled pBS (SK+) DNA as substrate incubated for 30 mins by ethidium bromide staining based agarose gel electrophoresis analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 411.47, ALogP 4.23, HBA 8, HBD 2, PSA 107.68, QED 0.3
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@H](O)[C@H](COP(=O)(O)O)N=[N+]=[N-]
InChIKey: WPUMZMRMRVULBQ-DNWQSSKHSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95470
Assay: Competitive inhibition of human S1PL using varying levels of RBM13 as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 405.48, ALogP 5.39, HBA 4, HBD 3, PSA 135.75, QED 0.07
Compound (SMILES): Cc1cc(C(=O)O)nc(N2CC(Oc3ccccc3C(F)(F)F)C2)n1
InChIKey: TZUGWGPGIJQVDA-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Displacement of FITC-diclofenac from human plasma derived TTR measured after overnight incubation by fluorescence polarization assay
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 353.3, ALogP 2.77, HBA 5, HBD 1, PSA 75.55, QED 0.91
Compound (SMILES): COc1cccc2cc[n+](-c3ccc(I)cc3F)cc12.[Br-]
InChIKey: VHXKYARKNRLCBD-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) preincubated for 30 mins followed by substrate addition acetylthiocholineiodide measured after 40 mins by Ellman's method
Measurement: IC50 = 89800 nM (pChEMBL 4.050000190734863)
Descriptors: MW 380.18, ALogP 3.87, HBA 1, HBD 0, PSA 13.11, QED 0.49
Compound (SMILES): O=C(c1ccc(F)cc1F)N1CCC(NCCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: AWFGXHAQIOOJCD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat midbrain membranes incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 502.58, ALogP 5.96, HBA 3, HBD 1, PSA 32.34, QED 0.3
Compound (SMILES): CNC(=O)c1csc2c(C(F)(F)F)cc(N3CCN(CC(=O)C(C)(C)C)CC3)nc12
InChIKey: QJXWTTOMOYQSIM-UHFFFAOYSA-N
Target: 2-hydroxyacylsphingosine 1-beta-galactosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16880
Assay: Inhibition of UGT8 in human OE19 cells assessed as redcution in GalCer accumulation measured after 72 hrs by LC-MS/MS analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 442.51, ALogP 3.41, HBA 6, HBD 1, PSA 65.54, QED 0.79
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(N3CC[N+](C)(Cc4cccc(Cl)c4)CC3)cc1)C2.[Br-]
InChIKey: KRNSSLCAMULTCN-CFYFISJPSA-M
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE using butyrylthiocholine as substrate measured after 5 mins by Ellman's method
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 504.05, ALogP 5.65, HBA 4, HBD 0, PSA 38.77, QED 0.32
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2nc(-c3ccncc3)n[nH]2)cc1
InChIKey: UEVIEGLUPJPGTQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human coagulation factor alpha-thrombin using Boc-Val-Pro-Arg-AMC as fluorogenic substrate measured at 1 min interval for 1 hr by fluorometric assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 315.36, ALogP 1.98, HBA 5, HBD 2, PSA 100.63, QED 0.77
Compound (SMILES): CC(=O)Nc1ccc(C(=O)NCCCN)cc1OCC1CCOCC1
InChIKey: WRMQXKOJGOVYJO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 349.43, ALogP 1.53, HBA 5, HBD 3, PSA 102.68, QED 0.62
Compound (SMILES): CCN(CC)C(=O)c1cc2cc(C)ccc2n1Cc1ccc(O)cc1
InChIKey: FZDXFSXMAULJKA-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from wild-type human TSPO expressed in HEK293 cell membranes after 90 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 336.44, ALogP 4.19, HBA 3, HBD 1, PSA 45.47, QED 0.76
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCC1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: BISZQUZMYIHDHR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate incubated for 10 mins by Ellman's method
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 540.09, ALogP 4.86, HBA 7, HBD 2, PSA 96.45, QED 0.4
Compound (SMILES): CNc1cc(Oc2cc(C(=O)Nc3cc(N4CCN(C)CC4)cc(C(F)(F)F)c3)ccc2C)ncn1
InChIKey: HXKJJIMUMNPQQY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: Affinity Biochemical interaction (Enzymatic inhibition assay) EUB0000238b MAP4K2
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 500.53, ALogP 4.64, HBA 7, HBD 2, PSA 82.62, QED 0.51
Compound (SMILES): OC1CC=C(c2cccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c23)CC1
InChIKey: PLPINOJFYBYYDH-VYRBHSGPSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 457.5, ALogP 4.74, HBA 5, HBD 4, PSA 85.86, QED 0.45
Compound (SMILES): CNS(=O)(=O)c1ccc(CNC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1
InChIKey: GDFREKQACXXYEK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibitory Activity Assay: 1. Preparation of RORgamma Buffer Solution10 mL of DTT and 100 mL buffer solution were gently mixed together and ready to use.2. Preparation of Compound SolutionThe concentration of compound solution started from 7.5 mM to 0.25 mM, which was diluted by every 3 folds from 7.5 nM with 10 concentrations totally.3. Preparation of Protein Mixturea. 40 nM B-RORgamma LBD solution and 20 nM SA-APC solution were gently mixed together. The reaction mixture was incubated for 15 minutes at room temperature. Then 400 nM Biotin was added to the described above mixture. After gently mixed together, the resulting mixture was incubated for 10 minutes at room temperature.b. 40 nM Bioin-SRC1 solution and 10 nM SA-eu solution were gently mixed together, and the reaction mixture was incubated for 15 minutes at room temperature. Then 200 nM Biotin was added to the described above mixture. After gently mixed together, the resulting mixture was incubated for 10 minutes at room temperature.c. The described above two pre-mixes were gently mixed together with a ratio of 1:1, and the resulting mixture was incubated for 5 minutes at room temperature.
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 548.37, ALogP 5.79, HBA 4, HBD 3, PSA 96.53, QED 0.35
Compound (SMILES): O=S1(=O)C=Cc2cc(-c3cccc4ccccc34)cnc2O1
InChIKey: URMOBYCGCJWSHI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 309.35, ALogP 3.59, HBA 4, HBD 0, PSA 56.26, QED 0.64
Compound (SMILES): O=C(O)c1ccc2oc(SCc3ccc(Cl)cc3Cl)nc2c1
InChIKey: XJWRLMFEUPVROI-UHFFFAOYSA-N
Target: Membrane-bound ghrelin O-acyltransferase MBOAT4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T53
Assay: Inhibition of human GOAT expressed in baculovirus infected sf9 insect cell microsomes using biotinylated des-acyl ghrelin and octanoyl-CoA as substrate incubated for 15 mins by HTRF assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 354.21, ALogP 5.13, HBA 4, HBD 1, PSA 63.33, QED 0.66
Compound (SMILES): CCN1CCN(c2ccc(Nc3nc(Oc4ccc5ccc(=O)[nH]c5c4)c4sccc4n3)c(OC)c2)CC1
InChIKey: CUUIKVBSCHGMLD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-fused human wild type EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate incubated for 20 mins by Mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 528.64, ALogP 5.22, HBA 9, HBD 2, PSA 95.61, QED 0.3
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1Cc2ccccc2C[C@@H]1C(N)=O)C(C)C
InChIKey: MGDUVZCMXVPBFU-FWGCVNADSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse melanocortin receptor 5 expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 696.85, ALogP 1.73, HBA 6, HBD 7, PSA 212.6, QED 0.07
Compound (SMILES): COc1cc(Nc2ccc(F)c3[nH]c(C(=O)O)cc23)cc(OC)c1OC
InChIKey: YZZIREUULFETKV-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 360.34, ALogP 3.77, HBA 5, HBD 3, PSA 92.81, QED 0.62
Compound (SMILES): O[C@@H]1[C@H](O)CN[C@H]1Cn1cc(-c2ccc(OCCOCCn3cc(COCC(COCc4cn(CCOCCOc5ccc(-c6cn(C[C@@H]7NC[C@@H](O)[C@H]7O)nn6)cc5)nn4)(COCc4cn(COCCOc5ccc(-c6cn(C[C@@H]7NC[C@@H](O)[C@H]7O)nn6)cc5)nn4)COCc4cnnn4CCOCCOc4ccc(-c5cn(C[C@@H]6NC[C@@H](O)[C@H]6O)nn5)cc4)nn3)cc2)nn1
InChIKey: LNNPBCPMIVSJCP-RAVVQHNTSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of human recombinant lysosomal GCase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 45 mins followed by substrate addition and measured after 30 mins by fluorescence spectrophotometry based Lineweaver-Burk plot analysis
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1831.98
Compound (SMILES): C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccnc(-c3c(F)cccc3F)n2)C[C@@H](O)[C@]1(C)O
InChIKey: GOFOMUKPTQCOQX-FTMGGNRSSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) using Bad peptide NH2-AGAGRSRHSSYPAGT-OH as substrate measured after 10 mins in presence of ATP by luciferase-luciferin based Kinase-Glo luminescence assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 454.48, ALogP 3.69, HBA 6, HBD 3, PSA 108.23, QED 0.55
Compound (SMILES): CS(=O)(=O)c1cccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c12
InChIKey: NUMHIIKAGFNIFT-NSHDSACASA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 439.46, ALogP 3.21, HBA 6, HBD 3, PSA 99.77, QED 0.58
Compound (SMILES): CC#CC(=O)Nc1cc2c(Oc3ccc(C(=O)Nc4ccccn4)cc3)ccnc2cc1OC1CCOCC1
InChIKey: GLHXUKWUPVVWIO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full length N-terminal His6-tagged BTK expressed in baculovirus infected Sf9 cells using fluorescein labeled Blk/Lyntide substrate preincubated with enzyme for 60 mins followed by further incubation with substrate and ATP for 120 mins by IMAP assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 522.56, ALogP 5.19, HBA 7, HBD 2, PSA 111.67, QED 0.32
Compound (SMILES): O=c1ccc(-c2ccc3cn[nH]c3c2)cn1Cc1cccc(F)c1
InChIKey: VCSAIKGXBLLWTR-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant human full-length N-terminal GST-fused MNK2 (1 to 465 residues) expressed in baculovirus expression system using GRSRSRSRSR as substrate measured after 2 hrs by ADP-glo luminescence assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 319.34, ALogP 3.58, HBA 3, HBD 1, PSA 50.68, QED 0.63
Compound (SMILES): COc1ccc2c(OCc3ccccc3)c(C(=O)NCc3cccc(NC(=O)c4cccs4)c3)sc2c1
InChIKey: GCWWDRLWWFLMHB-UHFFFAOYSA-N
Target: Sentrin-specific protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC62
Assay: Inhibition of recombinant human SNEP2 (365 to 589 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 528.66, ALogP 6.73, HBA 6, HBD 2, PSA 76.66, QED 0.22
Compound (SMILES): C#CCN1CCC(OC(=O)Nc2ccccc2)CC1
InChIKey: BHHRIKRORYKZPG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 258.32, ALogP 2.33, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): C[C@@H](NCc1ccc(Cl)cc1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
InChIKey: WSLBPXOPHCNTLZ-QRQLOZEOSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of IDO1 in IFNgamma-stimulated mouse M109 cells preincubated for 2 hrs followed by IFNgamma stimulation and measured after 18 hrs by
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 396.94, ALogP 6.48, HBA 2, HBD 1, PSA 24.92, QED 0.53
Compound (SMILES): C[C@H](NC(=O)CCCN1C(=O)CC(SC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccccc2)[C@@H](C)O)C(N)=O)C1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O
InChIKey: YLFDYODJKVVLFU-HGUPQZESSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing beta-arrestin2-RGFP protein assessed as induction of beta-arrestin2 activation incubated for 15 mins by BRET assay
Measurement: EC50 = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 2916.26
Compound (SMILES): Cc1cc(Nc2cccnc2)c(=O)n2c1C(=O)NC21CCCCC1
InChIKey: XGKULGVVIBLLLO-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant human N-terminal DYKDDDDK-tagged MNK1(1 to 424 residues) expressed in baculovirus expression system using TATKSGSTTKNR as substrate preincubated for 10 mins followed by ATP addition and measured after 40 mins by luminescence based assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 324.38, ALogP 2.66, HBA 5, HBD 2, PSA 76.02, QED 0.89
Compound (SMILES): COP(C)(=O)NCCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: PNWWIOCNZXFHEC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZQW0
Assay: Inhibition of N-terminal 6His-tagged recombinant human IDO2 (15 to 420 residues) expressed in Escherichia coli using L-Trp as substrate by UV absorbance method
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 465.22, ALogP 3.08, HBA 8, HBD 4, PSA 133.9, QED 0.11
Compound (SMILES): O=C(Nc1cnn(-c2nc(C(=O)NC3CNC3)cs2)c1)Nc1ccccc1Cl
InChIKey: HPWXLXQYIXNWKX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha1 (unknown origin) using ATF2 as substrate after 22 mins in presence of ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.88, ALogP 2.33, HBA 7, HBD 4, PSA 112.97, QED 0.51
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CCCC(=O)Nc2ccc(C3CC3N)cc2)cc1
InChIKey: TYTLARZOLKJSJU-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of LSD1/FLAG-tagged CoREST (unknown origin) expressed in HEK293F cells using diMeK4H3(1 to 21 residues) as substrate preincubated for 5 mins followed by substrate addition by horseradish peroxidase-coupled assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 428.54, ALogP 4.3, HBA 4, HBD 4, PSA 110.24, QED 0.4