lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1ccc(Nc2ncc3cc(C(=O)N(C)C)n(C4CCCC4)c3n2)cc1
InChIKey: QKUPEYVJRBJWLO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin)
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 407.47, ALogP 3.78, HBA 7, HBD 1, PSA 89.35, QED 0.65
Compound (SMILES): O=C(/C(=N/O)Nc1ccc(F)c(Br)c1)c1ccccc1
InChIKey: SPHGVBMHZOESRK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in Escherichia coli Rosetta using tryptophan as substrate incubated for 1 hr by methylene blue based assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 337.15, ALogP 3.67, HBA 3, HBD 2, PSA 61.69, QED 0.3
Compound (SMILES): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(Cl)cc2)c(F)c1
InChIKey: NKKLXUWWHAKZRL-LRDDRELGSA-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 395.79, ALogP 3.03, HBA 3, HBD 3, PSA 79.46, QED 0.74
Compound (SMILES): O=c1cc(OCCCCCn2cc(Cn3nnc4ccccc43)nn2)c2ccccc2o1
InChIKey: APKBXFGVVBYWPB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 430.47, ALogP 3.43, HBA 9, HBD 0, PSA 100.86, QED 0.26
Compound (SMILES): Cc1cc(Nc2ccc(F)c(C#N)c2)nc(-c2ccccc2)n1
InChIKey: TVSOIMBGLCHQIY-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells co-expressing GFP preincubated for 15 mins followed by pheophorbideA addition and measured after 2 hrs by flow cytometric analysis
Measurement: IC50 = 86.1 nM (pChEMBL 7.070000171661377)
Descriptors: MW 304.33, ALogP 4.21, HBA 4, HBD 1, PSA 61.6, QED 0.79
Compound (SMILES): C/C=C/C(=O)NCC(=O)Nc1cccc(-c2cc(Nc3cnn(CCOC)c3)ncn2)c1
InChIKey: FCXNEIBWBBWHNP-HWKANZROSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 cytoplasmic domain (809 to 1153+9 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 886 nM (pChEMBL 6.050000190734863)
Descriptors: MW 435.49, ALogP 2.36, HBA 8, HBD 3, PSA 123.06, QED 0.42
Compound (SMILES): CN(Cc1ccccc1)C(=O)CN1Cc2cnn(C)c2Nc2ccccc21
InChIKey: YAJWUHBXVCPFLO-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]-PK11195 from wild type TSPO (unknown origin) expressed in human HEK293T cells assessed as inhibitory constant incubated for 90 mins by microbeta scintillation counting method
Measurement: Ki = 41.3 nM (pChEMBL 7.380000114440918)
Descriptors: MW 361.45, ALogP 3.14, HBA 5, HBD 1, PSA 53.4, QED 0.78
Compound (SMILES): COc1ccc2c(c1)c1c(n2Cc2ccc(Cl)cc2)C(C)=NCC1
InChIKey: SRMUEFRMPPZYOH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse COX2 using [1-14C]AA as substrate preincubated for 20 mins followed by substrate addition and measured for 30 sec by thin layer chromatography analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 338.84, ALogP 4.72, HBA 3, HBD 0, PSA 26.52, QED 0.68
Compound (SMILES): N#Cc1ccc(C(=O)N(Cc2cccs2)C2CC2)cc1
InChIKey: WYAGGMZTARRIDX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of human C-terminal his tagged NSD2 PWWP1 domain (208 to 358 residues) expressed in Escherichia coli Bl21 (DE3) gold cells incubated for 45 mins by biochemical assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 282.37, ALogP 3.42, HBA 3, HBD 0, PSA 44.1, QED 0.86
Compound (SMILES): O=[N+]([O-])CC(c1nccs1)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: VDGSSPPONDRCGH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1 receptor expressed in CHO-K1 cells assessed as increase in CP55940-induced inhibition of forskolin-stimulated cAMP production preincubated for 30 mins followed by CP55940 addition and measured after 60 mins by Hit-hunter assay
Measurement: EC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 349.42, ALogP 4.7, HBA 4, HBD 1, PSA 71.82, QED 0.42
Compound (SMILES): C[C@@H](OCc1ccccc1)[C@@H](C#N)NC(=O)[C@H](Cc1cccc(Cl)c1)NS(=O)(=O)c1cccc(-c2ccccc2)c1
InChIKey: PWVVGLGMUWKXFN-YYSPBGNDSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K using Z-Leu-Arg-AMC as substrate measured after 20 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 588.13, ALogP 5.51, HBA 5, HBD 2, PSA 108.29, QED 0.23
Compound (SMILES): Cc1ccc(N/C=C/C(=O)c2sc3nc4ccccc4n3c2C)cc1S(N)(=O)=O
InChIKey: FWSTYGDWBFTEJF-MDZDMXLPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 81.2 nM (pChEMBL 7.090000152587891)
Descriptors: MW 426.52, ALogP 3.62, HBA 7, HBD 2, PSA 106.56, QED 0.37
Compound (SMILES): CCOc1ccc2c(c1)C(C1=C[C@H](C)N(C)CC1)=Nc1cc(Cl)ccc1N2
InChIKey: DPJXHAWXEVIDTM-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 0.091 nM (pChEMBL 10.039999961853027)
Descriptors: MW 381.91, ALogP 5.57, HBA 4, HBD 1, PSA 36.86, QED 0.75
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)nc3c2ncn3CCCCCC(=O)NO)cn1
InChIKey: PANIUKDSNUOBOH-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full-length recombinant p110alpha/p85alpha co-expressed in baculovirus expression system using PIP2:PS lipid as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 427.47, ALogP 0.77, HBA 11, HBD 3, PSA 157.2, QED 0.27
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccc(C3CCOCC3)nc2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIKey: MLXBWVXUNSAGKK-LJQANCHMSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: In Vitro Assay: Nuclear extract preparations and DNA-binding activity/electrophoretic mobility shift assay (EMSA) were carried out as previously described (Zhang X, et al., (2010) Biochem Pharmacol 79:1398-409; Zhang X, et al., (2012) Proc Natl Acad Sci USA 109:9623-8). The 32P-labeled oligonucleotide probes used were hSIE (high affinity sis-inducible element from the c-fos gene, m67 variant, 5′-AGCTTCATTTCCCGTAAATCCCTA) (SEQ ID NO: 1) that binds Stat1 and Stat3 and MGFe (mammary gland factor element from the bovine β-casein gene promoter, 5′-AGATTTCTAGGAATTCAA) (SEQ ID NO: 2) for Stat1 and Stat5 binding. Except where indicated, nuclear extracts were pre-incubated with compound for 30 min at room temperature prior to incubation with the radiolabeled probe for 30 min at 30° C. before subjecting to EMSA analysis. Where appropriate, bands corresponding to Stat3:DNA complexes were scanned and quantified for each concentration of compound using ImageJ and plotted as percent of control (DMSO) against concentration of compound, from which the IC50 values were derived.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 641.57, ALogP 4.07, HBA 7, HBD 2, PSA 137.34, QED 0.21
Compound (SMILES): COc1ccc2c(c1)CC(CN1CCN(C)CC1)O2
InChIKey: QOQHLGYDRGBOQK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Histamine from human histamine 3 receptor transfected in HEK293T cells incubated for 16 hrs by liquid scintillation counter analysis
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 262.35, ALogP 1.25, HBA 4, HBD 0, PSA 24.94, QED 0.82
Compound (SMILES): CCCCC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5cccnc5[nH]4)c3c2)c1
InChIKey: WSNKUGINXPNXDG-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 410.48, ALogP 5.3, HBA 4, HBD 3, PSA 99.35, QED 0.35
Compound (SMILES): Cc1nc(-c2ccc(-c3ccc(OCc4ccccc4)cc3)cc2)co1
InChIKey: SKGSMZJQJAPEFO-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of human recombinant NPP3 expressed in COS-7 cell membrane at 100 uM using p-nitrophenyl thymidine monophosphate substrate incubated for 35 mins by spectrophotometric analysis
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 341.41, ALogP 5.9, HBA 3, HBD 0, PSA 35.26, QED 0.45
Compound (SMILES): CC(C)N1c2cc(Nc3nccc(-c4cccc5c4CCCN5)n3)ccc2N(C)C(=O)[C@H]1C
InChIKey: CMCDBYCMAWCMBJ-QGZVFWFLSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9 by mobility shift assay relative to control
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 442.57, ALogP 4.83, HBA 6, HBD 2, PSA 73.39, QED 0.6
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1C/C=C\C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N1)C(=O)O
InChIKey: ARQLAHWTZZODDG-VAZRWDGVSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of [125I]Tyr3-neurotensin from human recombinant NTS2 stably expressed in human 1321N1 cell membranes incubated for 60 mins by gamma counter analysis
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 814, ALogP -0.58, HBA 11, HBD 10, PSA 301.4, QED 0.07
Compound (SMILES): C#Cc1ccc2c(c1)CCCc1nnc(C3CCN(c4ccccn4)CC3)n1-2
InChIKey: CNNHHOQBRISXJY-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of human V1a receptor expressed in human 1321N1 cells assessed as decrease in Arg8-vasopressin-stimulated calcium flux by fluorometric calcium assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 369.47, ALogP 3.52, HBA 5, HBD 0, PSA 46.84, QED 0.65
Compound (SMILES): CC(C)=CCC/C(C)=C/CCc1cn(CC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+]
InChIKey: NORWCZMTXKXQSP-MEVDHSCASA-J
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of FPPS (unknown origin)
Measurement: IC50 = 49600 nM (pChEMBL 4.300000190734863)
Descriptors: MW 423.34, ALogP 1.9, HBA 6, HBD 5, PSA 166, QED 0.28
Compound (SMILES): CC(Sc1nc2ncccc2n1-c1ccc(C2CC2)c2ccccc12)C(=O)O
InChIKey: CGDNIBCXZXFIFY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsome using midazolam as substrate measured after 20 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 389.48, ALogP 5.02, HBA 5, HBD 1, PSA 68.01, QED 0.49
Compound (SMILES): Nc1cccc(Cn2cc(-c3ccc4cn[nH]c4c3)ccc2=O)c1
InChIKey: XJFORULEXOZBAQ-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 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 316.36, ALogP 3.02, HBA 4, HBD 2, PSA 76.7, QED 0.57
Compound (SMILES): O=C(c1cncn1Cc1ccc(Cl)cc1Cl)N1CCN(C2CC2)c2ccccc21
InChIKey: FUKYBSBCLLWVBB-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 transfected in HEK293T cells assessed intracellular cAMP level by HTRF assay
Measurement: EC50 = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 427.34, ALogP 4.87, HBA 4, HBD 0, PSA 41.37, QED 0.6
Compound (SMILES): O=C(NO)[C@H]1C[C@H](NS(=O)(=O)c2ccc(-c3ccccc3)cc2)CN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: QAOSFIACYHTRMI-LBNVMWSVSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 (unknown origin) using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 5 min followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: Ki = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 577.68, ALogP 3.64, HBA 6, HBD 3, PSA 132.88, QED 0.22
Compound (SMILES): Fc1c(I)cccc1Nc1ncnc2cc3c(cc12)OCCO3
InChIKey: PRYOUAGILXESLL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR in human U87 cells assessed as heparin/human EGF stimulated phosphorylation after 1 hr by immunoblotting analysis
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 423.19, ALogP 3.89, HBA 5, HBD 1, PSA 56.27, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3cccc([N+](=O)[O-])c3)o2)cc1
InChIKey: UBHBYLSYDANZHC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 435.44, ALogP 2.02, HBA 9, HBD 2, PSA 171.32, QED 0.32
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)Cc1ccc(CNC(=N)N)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: HXVPWVPTVOOCMV-UNCTUWKVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using Mes-Darg-Pro-Arg-AMC as flurogenic substrate by fluorescence assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 763.95, ALogP -1.16, HBA 8, HBD 15, PSA 351.97, QED 0.04
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(-c3ccsc3)c3ccc(CO[C@H](C(=O)O)[C@H](N)C(=O)O)cc32)cc1.O=C(O)C(F)(F)F
InChIKey: VMPFGBKJPICYPD-VROPFNGYSA-N
Target: Excitatory amino acid transporter 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35921
Assay: Inhibition of rat EAAT4 transfected in human tsA201 cells assessed as inhibition of [3H]-D-aspartate uptake incubated for 4 mins by TopCount scintillation counting analysis
Measurement: IC50 = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 514.58, ALogP 3.3, HBA 8, HBD 3, PSA 148.92, QED 0.31
Compound (SMILES): CS(=O)(=O)N1CCC(CNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)C1
InChIKey: QGJDRWXZSDTVPV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibitory Activity Assay: The tested compounds and the reference compounds are dissolved in DMSO to prepare a high concentration of storage solution. The stock solution of reference compound was diluted with DMSO to prepare a 100× solution. In the first column of the working plate, 8 μL above tested compounds and 8 μL 100× reference compound were respectively added as the highest concentration, and then the highest concentrations were subjected to three times dilution to obtain 11 concentrations and prepare 100× solution. 0.5 μL solution was transferred from the above plate to the detection plate. To each well was added 0.5 μL 100× compound solution. For HPE and ZPE control wells, 0.5 μL 100% DMSO was added.25 μL 2×IDO1 (His-tag) enzyme solution (containing L-ascorbic acid, methylene blue, and catalase) was added to each well. 25 μL reaction solution without IDO1 (His-tag) enzyme was added into HPE control well. The test plate was centrifugated at 1000 rpm for 1 minute to mix well. Then, the test plate was incubated at room temperature for 30 minutes. 25 μL above 2× substrate (L-tryptophan) solution was added to each well. The test plate was centrifugated at 1000 rpm for 1 minute to mix well. The detection plate was placed on ELISA (SpectraMax M5e), the temperature was set at 25° C., and the absorbance (OD value) was measured at 320 nm every 10 minutes till 60 minutes.
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 477.32, ALogP 1.91, HBA 8, HBD 3, PSA 132.95, QED 0.25
Compound (SMILES): Nc1nccc(COc2ccc3nc(N[C@@H]4CCCC[C@H]4O)sc3c2)c1Cl
InChIKey: NGKALCMOLVCFHL-UKRRQHHQSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Binding affinity to human wild type CSF1R (I564 to S939 residues) expressed in bacterial expression system by kinome scan assay
Measurement: Kd = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 404.92, ALogP 4.22, HBA 7, HBD 3, PSA 93.29, QED 0.59
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N(C[C@H](O)[C@@H](N)c2ccc(OC(F)(F)F)cc2)C2CCC2)cc1
InChIKey: KEEHEUGOPCFXAV-VXKWHMMOSA-N
Target: Signal peptide peptidase-like 2A (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJF9
Assay: Inhibition of SPPL2a in Balb/c mouse A20 cells assessed as reduction in CD74/p8 NTF accumulation incubated for overnight by Western blot analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 500.58, ALogP 4.49, HBA 5, HBD 2, PSA 92.86, QED 0.56
Compound (SMILES): CCOc1nc(Nc2ccc(C(=O)N3CCN(C)CC3)cc2N(C)C)nc2[nH]ccc12
InChIKey: FUPNDDSDFGRVJX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant full-length LRRK2 (unknown origin) expressed in SH-SY5Y cells assessed as reduction in Ser935 phosphorylation after 60 mins by Alpha Screen assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 423.52, ALogP 2.55, HBA 7, HBD 2, PSA 89.62, QED 0.63
Compound (SMILES): CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4ccccc34)c(Cl)cn2)C1
InChIKey: GHLVLJWBRRRDIH-LSDHHAIUSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 in human MCF7 cells assessed as reduction in RNA Polymerase 2 CTD phosphorylation at Ser2 residues measured after 6 hrs by immunofluorescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 411.89, ALogP 3.68, HBA 5, HBD 2, PSA 88.39, QED 0.68
Compound (SMILES): Cc1cccc(-c2c(O)cc(C(=O)c3cccs3)cc2O)c1
InChIKey: HTAOHWLDOHCYNA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant cannabinoid CB2 receptor expressed in HEK cell membranes incubated for 1.5 hrs by liquid scintillation counting method
Measurement: Ki = 975 nM (pChEMBL 6.010000228881836)
Descriptors: MW 310.37, ALogP 4.37, HBA 4, HBD 2, PSA 57.53, QED 0.71
Compound (SMILES): Cc1cc(C(=O)Nc2c(Cl)ccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)c2ncnc(N[C@H]3CCCNC3)c2c1
InChIKey: ODJSROVAWUHOPQ-INIZCTEOSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of IRE1alpha (unknown origin) assessed as XBP-1 slicing luciferase activity incubated for 1 hr followed by stimulation with thapsigargin measured after 5 hrs by luciferase reporter gene assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 605.04, ALogP 5.23, HBA 7, HBD 4, PSA 125.11, QED 0.23
Compound (SMILES): CC(=O)Nc1cc(Nc2ccc(OC(F)(F)F)cc2)c2cc(C(=O)O)[nH]c2c1
InChIKey: FUKOJWNJXCBXNV-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 = 5710 nM (pChEMBL 5.239999771118164)
Descriptors: MW 393.32, ALogP 4.47, HBA 4, HBD 4, PSA 103.45, QED 0.51
Compound (SMILES): Cc1cc(C(N)=O)nc(N2CCC(COc3ccccc3C(F)(F)F)C2)n1
InChIKey: OJZIIBZLOVQKAP-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-all-trans-retinol from MBP-tagged RBP4 (unknown origin) expressed in Escherichia coli assessed as reduction in untagged Eu-labelled TTR-RBP4 interaction measured after overnight incubation by HTRF assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 380.37, ALogP 2.81, HBA 5, HBD 1, PSA 81.34, QED 0.86
Compound (SMILES): CCCC1(Cc2ccc(O)cc2)CCc2cc(O)ccc21
InChIKey: GJZGTVYIUCWPDT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha receptor expressed in HEK293T cells transfected with pGL4.27-(ERE)3-Luc assessed as transcriptional activation measured after 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 282.38, ALogP 4.32, HBA 2, HBD 2, PSA 40.46, QED 0.88
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCc1cn(CCCC(=O)NO)nn1
InChIKey: NYYMSVYTUYTODA-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin) by mobility shift assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 540.94, ALogP 3.75, HBA 10, HBD 4, PSA 156.18, QED 0.13
Compound (SMILES): CC(=O)NC1CCCC(C(=O)Nc2cc(-c3cnn4c3CC(C)(C)C4)c(Cl)cn2)C1
InChIKey: AVIWDYSJSPOOAR-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant full length human N-terminal GST-fused CDK9 (1 to 372 residues)/His-tagged CyclinT1 (1 to 726 residues) expressed in baculovirus infected insect cells using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by MgCl2 addition and measured after 90 mins in presence of 5 mM ATP by mobility shift assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 429.95, ALogP 3.81, HBA 5, HBD 2, PSA 88.91, QED 0.77
Compound (SMILES): c1ccc(CO[C@H](c2ccccc2)[C@H]2CCN(Cc3ccccc3)Cc3ccccc32)cc1
InChIKey: BJFCASHCIKHCPX-IOWSJCHKSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma2 receptor in rat liver membranes incubated for 120 mins by solid scintillation counting method
Measurement: Ki = 668 nM (pChEMBL 6.170000076293945)
Descriptors: MW 433.6, ALogP 7.13, HBA 2, HBD 0, PSA 12.47, QED 0.31
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WXXIHVNTCSDRKD-LEFBFSETSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor (unknown origin) expressed in HEK293-A cells assessed as reduction in forskolin-induced cAMP accumulation incubated for 30 mins by competition PKA binding assay
Measurement: EC50 = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 1172.38
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CSC2CC(=O)N(CCC(=O)NC(C(=O)NCCCCCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)CCCCNC(=O)CCN3C(=O)CC(SC[C@H](NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc4c[nH]cn4)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N1)C3=O)C2=O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: SRUAXMBPXHPSMB-KYZXUCSASA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 20 mins in presence of 4.4% HSA
Measurement: EC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 5387.09
Compound (SMILES): O=c1[nH]nc(-c2ccc(C(F)(F)F)cc2)o1
InChIKey: BCRSLAQHKCXLSV-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Biochemical Notum Enzymatic Activity Assay: An Echo liquid handler was used to acoustically dispense 500 nL of compounds into dry Greiner 384-well plates (catalog #781076), followed by 25 μL of 2 μM trisodium 8-octanoyloxypyrene-1,3,6-trisulfonate (OPTS, Sigma #74875) solution in 50 mM Tris, 5 mM CaCl2), 0.5 mM MgCl2, pH 7.4 assay buffer, and 25 μL of 2.38 nM notum carboxyesterase enzyme solution in the same buffer to every well in the assay plate. After 1 hour incubation at room temperature, fluorescence was measured on a PheraSTAR FSX microplate reader with an excitation wavelength of 485 nm and emission wavelength of 520 nm.
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 230.14, ALogP 2.05, HBA 3, HBD 1, PSA 58.89, QED 0.82
Compound (SMILES): Cc1ncc(-c2cnc3[nH]nc(-c4cc5c(-c6ccncc6)cncc5[nH]4)c3c2)n1C
InChIKey: JCEMKMVDXGQGJI-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 406.45, ALogP 4.27, HBA 6, HBD 2, PSA 100.96, QED 0.46
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N(C)CCN(C)C)cc3)nc2n(C23CC(C2)C3)c1=O
InChIKey: NTYNHLNPPJSNGN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of recombinant human full-length GST-tagged CDK4/cyclinD1 expressed in baculovirus expression system using PEP as substrate incubated for 3 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 460.58, ALogP 3.55, HBA 8, HBD 1, PSA 83.36, QED 0.51
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1cccc2ccccc12)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCC(=O)O)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIKey: HLQWSZUIAYHCFL-RQVXVNOZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Agonist activity at human CCK2R expressed in human A431 cells assessed as intracellular calcium mobilization measured after 24 hrs by Fluo-4AM dye based fluorimetry analysis
Measurement: EC50 = 14.23 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1475.62
Compound (SMILES): Fc1ccc(-c2nnc(N3CCN(c4ccccn4)CC3)o2)c(F)c1
InChIKey: JDYATWHUSHCNRV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB reagent based Ellman's method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 343.34, ALogP 2.74, HBA 6, HBD 0, PSA 58.29, QED 0.73
Compound (SMILES): CC(C#Cc1cccc(C(=O)NCCC(c2ccccc2)c2ccc(Cl)cc2)c1)N(O)C(N)=O
InChIKey: KUJUAXPJIMXHKW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) expressed in Escherichia coli BL21-(DE3) pre-incubated for 15 mins before AA substrate addition and measured after 10 mins by HPLC/UV assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 475.98, ALogP 4.8, HBA 3, HBD 3, PSA 95.66, QED 0.26
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1O[C@@H]1CCOC1
InChIKey: WRUDTZAASVCWAT-QDLOVBKTSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M (unknown origin) by mobility shift assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.46
Compound (SMILES): C=CC(=O)NCc1ccc(C(C)C(=O)Nc2cc(C3CC3)[nH]n2)cc1
InChIKey: TWXVAVWRCUJVMO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14004
Assay: Inhibition of kinase tracer 236 binding to CDK13 (unknown origin) by FRET based Lantha screen Eu kinase binding assay
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 338.41, ALogP 2.83, HBA 3, HBD 3, PSA 86.88, QED 0.68
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(C(C)(C)C)cc3)nn2)cc(OC)c1OC
InChIKey: OYNQKNFTAUGAKH-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90-beta (unknown origin) expressed in Escherichia coli BL21 assessed as reduction in ATPase activity in presence of PEP, NADH and ATP by pyruvate kinase/lactic dehydrogenase based coupled enzyme assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 381.48, ALogP 4.32, HBA 6, HBD 0, PSA 58.4, QED 0.64
Compound (SMILES): c1cc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OCCN7CCCC7)c6)nc45)cc23)ccn1
InChIKey: UETZXNLAFJMSGX-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 502.58, ALogP 5.1, HBA 7, HBD 2, PSA 108.5, QED 0.31
Compound (SMILES): NC(=O)Cc1cccc(-c2cc3c(N[C@H](CO)c4ccccc4)ncnc3[nH]2)c1
InChIKey: WVJGGLDVWCTZNK-LJQANCHMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by IonWorks patch-clamp electrophysiology assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 387.44, ALogP 2.8, HBA 5, HBD 4, PSA 116.92, QED 0.39
Compound (SMILES): O=C(CCC(=O)OCCCCCCSc1ccc([N+](=O)[O-])c2nonc12)Nc1cccc(Cl)c1
InChIKey: JEFQBIOPMODGFH-UHFFFAOYSA-N
Target: Glutathione S-transferase Mu 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P28161
Assay: Inhibition of GSTM2-2 (unknown origin) using reduced GSH and CDNB as substrate incubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 506.97, ALogP 5.4, HBA 9, HBD 1, PSA 137.46, QED 0.11
Compound (SMILES): COc1ccc2cnnc(CCNC(C)=O)c2c1
InChIKey: LEVHDUNLNSSKET-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125l]-lodomelatonin from human MT2 expressed in CHO cells incubated for 120 mins by radioligand binding assay
Measurement: Ki = 799 nM (pChEMBL 6.099999904632568)
Descriptors: MW 245.28, ALogP 1.32, HBA 4, HBD 1, PSA 64.11, QED 0.88
Compound (SMILES): CNc1ccc([N+](=O)[O-])cc1-n1cnc(-c2ccc(C(F)(F)F)cc2O)c1
InChIKey: NDXRKYCETUZOSA-UHFFFAOYSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at human TLR2/TLR1 transfected in HEK293T cells incubated for 24 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 35.02 nM (pChEMBL 7.460000038146973)
Descriptors: MW 378.31, ALogP 4.21, HBA 6, HBD 2, PSA 93.22, QED 0.52
Compound (SMILES): COc1cc2c(c(OC)c1OC)CCN(CCC(=O)c1c(C)c(OC)c(OC)c(OC)c1OC)C2
InChIKey: BGUVVBURSPIVTJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 489.57, ALogP 3.69, HBA 9, HBD 0, PSA 84.92, QED 0.44
Compound (SMILES): CCCCC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(NCCN(C)C)c6)cncc5[nH]4)c3n2)c1
InChIKey: KDKSOZDVEGSDHP-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 592.68, ALogP 5.87, HBA 8, HBD 4, PSA 140.4, QED 0.15
Compound (SMILES): C[C@H](c1cc(F)ccc1F)N(C)c1ccn2ncc(NC(=O)N(C)CCN(C)C)c2n1
InChIKey: XOMSZJJKZWBVAH-CQSZACIVSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of Trk-B (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 431.49, ALogP 3.23, HBA 6, HBD 1, PSA 69.01, QED 0.62
Compound (SMILES): Cc1cn(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)C(C)(C)C)c6)nc45)nc23)cn1
InChIKey: BXCACNFRSMHJOQ-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 492.55, ALogP 4.44, HBA 8, HBD 3, PSA 142.95, QED 0.33
Compound (SMILES): O=C(Nc1cccnc1)N1C[C@@H]2CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)[C@@H]2C1
InChIKey: NWVVCDRSNYMSSZ-YADARESESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH1 incubated for 60 mins
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 448.95, ALogP 5.27, HBA 4, HBD 1, PSA 57.7, QED 0.58
Compound (SMILES): C=CS(=O)(=O)N[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(C)c2n1
InChIKey: IZXXKUVQQOCKPB-KGLIPLIRSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant human tagged FGFR2 using Y10-Sox as substrate in presence of 250 uM ATP by Omnia kinase method
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 556.43, ALogP 2.56, HBA 10, HBD 2, PSA 133.67, QED 0.43
Compound (SMILES): CC(C)Oc1ccc2occc2c1[C@H]1C[C@@H]1CN.Cl
InChIKey: HAIVDRAVZBKQDP-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 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 245.32, ALogP 3.28, HBA 3, HBD 1, PSA 48.39, QED 0.9
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)Nc2ncc3[nH]cnc3n2)n1
InChIKey: UBSRPCYTKJDJKN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O95382
Assay: Inhibition of ASK2 (unknown origin)
Measurement: IC50 = 742.4 nM (pChEMBL 6.130000114440918)
Descriptors: MW 364.37, ALogP 2.23, HBA 8, HBD 3, PSA 139.19, QED 0.5
Compound (SMILES): CC1OC2(CCN(CCc3ccccc3)CC2)CN(C(C)C)C1=O
InChIKey: UXMYQZAEDKKWCL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of 3H](+)-pentazocine from human sigma1 receptor expressed in HEK293 cell membranes incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 330.47, ALogP 2.72, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): Cc1ccc(S(=O)(=O)Cc2nc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)cs2)cc1
InChIKey: IBTPVUMVMUNDFX-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 468.51, ALogP 1.92, HBA 7, HBD 1, PSA 120.23, QED 0.69
Compound (SMILES): CC(=O)Nc1ccc(C(=O)NCCCN)cc1OCc1cccnc1
InChIKey: IVCGTKWCTHRUDS-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 342.4, ALogP 1.7, HBA 5, HBD 3, PSA 106.34, QED 0.63
Compound (SMILES): CN1CCN(c2ccc3ccn(S(=O)(=O)c4ccccc4)c3c2)CC1
InChIKey: ZZRPBEZGINGVMX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor (unknown origin) incubated for 1 hr by microbeta counting method
Measurement: Ki = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 355.46, ALogP 2.63, HBA 5, HBD 0, PSA 45.55, QED 0.72
Compound (SMILES): Cl.N[C@]1(C(=O)O)[C@@H]2[C@@H](C(=O)O)[C@@H]2[C@H](O)[C@H]1CSc1ccccc1
InChIKey: LNXVTBIUHMGHCE-NHDMYCFKSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Antagonist activity at human recombinant mGlu3 receptor stably expressed in golden hamster AV12 cells co-expressing rat EAAT1 assessed as reduction in DCG IV-induced inhibition of forskolin-stimulated cAMP accumulation preincubated for 20 mins followed by incubation with cAMP-d2 conjugate and anti-cAMP cryptate for 1 hr by HTRF assay
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 323.37, ALogP 0.5, HBA 5, HBD 4, PSA 120.85, QED 0.58
Compound (SMILES): COCCNc1cc(NC(=O)N2CCCc3cc(CN(C)C(C)=O)c(C=O)nc32)ncc1C#N
InChIKey: DNDWVUOVTWIWKZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of recombinant non-phosphorylated FGFR4 kinase domain (442 to 753) (unknown origin) expressed in Sf9 insect cells using 5-Fluo-Ahx-KKKKEEIYFFFG-NH2 peptide as substrate in presence of ATP measured after 60 mins by caliper microfluidic mobility shift assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 465.51, ALogP 2.18, HBA 8, HBD 2, PSA 140.55, QED 0.45
Compound (SMILES): CN(C)Cc1cncc(-c2cc3c(-c4cc5c(-c6ccncc6)cncc5[nH]4)n[nH]c3cn2)c1
InChIKey: PQTNGOVQJDEXAZ-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 446.52, ALogP 4.69, HBA 6, HBD 2, PSA 99.27, QED 0.4
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCc1cccc([N+](=O)[O-])c1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: QVNIZAVCTVDJJA-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human acetylcholinesterase using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured at 2 mins interval by Ellman's method
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 457.46, ALogP 4.57, HBA 6, HBD 0, PSA 83.94, QED 0.25
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OCC(C)(C)C
InChIKey: FNOUTFPQMJNBDX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 1 min followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 102.9 nM (pChEMBL 6.989999771118164)
Descriptors: MW 601.78, ALogP 5.06, HBA 9, HBD 4, PSA 130.16, QED 0.18
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3ccc(Br)c(F)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@H]1C(=O)N(C)c1ccc2ncsc2c1
InChIKey: VAHFPFWYMCULAM-HWLDZIHSSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of human Galectin-3
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 610.44, ALogP 2.94, HBA 10, HBD 2, PSA 122.83, QED 0.32
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCC(=O)N1)C(=O)O
InChIKey: FAQZXZDZZXERSD-VXZVMABXSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of [125I]Tyr3-neurotensin from human recombinant NTS2 stably expressed in human 1321N1 cell membranes incubated for 60 mins by gamma counter analysis
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 1630.87
Compound (SMILES): NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCC1CCN(Cc2ccccc2F)CC1
InChIKey: GTDYZHRXBKZMOG-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 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 523.63, ALogP 4.47, HBA 7, HBD 2, PSA 110.44, QED 0.41
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NCCCCCC(=O)NO)cccc12
InChIKey: IAFMTZMOWYBUMQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 (unknown origin) using Fluor deLys substrate by fluorescence method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 379.48, ALogP 2.25, HBA 5, HBD 3, PSA 98.74, QED 0.35
Compound (SMILES): COc1ccccc1C(=O)NCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIKey: BKZIGSQILBNKNJ-DEOSSOPVSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant full length FLAG-tagged HDAC2 expressed in baculovirus infected Sf9 cells using BML-KI104 as substrate in presence of SAHA as inhibitor preincubated for 3 hrs followed by addition of substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 539.66, ALogP 5.77, HBA 6, HBD 3, PSA 109, QED 0.18
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3cccc(O)c3)[nH]c3ccc(Cl)cc23)c1
InChIKey: OQQGVQGTLFBXEP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of recombinant HIV-1 p66/p51 reverse transcriptase K103N mutant assessed as inhibition of [3H]dTTP incorporation using poly(rA)/oligo(dT) as templates incubated for 15 mins by MicroBeta scintillation counting method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 468.96, ALogP 4.91, HBA 4, HBD 3, PSA 99.26, QED 0.39
Compound (SMILES): O=C(NO)[C@@H](CCCCN1C(=O)c2ccccc2C1=O)c1ccccc1
InChIKey: LLDNEJXFPFQOOV-HNNXBMFYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Ac-LGK(Ac)-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 352.39, ALogP 2.74, HBA 4, HBD 2, PSA 86.71, QED 0.35
Compound (SMILES): CCOc1cc([C@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(=O)OCCOCCOCCOC)c3C2=O)ccc1OC
InChIKey: TVDXHMKAWBDQFP-QFIPXVFZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of N-terminal GST tagged full length human PDE4C1 expressed in baculovirus infected Sf9 cell expression system using cAMP as substrate incubated for 60 mins by time-resolved fluorescence competitive immunoassay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 608.67, ALogP 2.7, HBA 11, HBD 1, PSA 156, QED 0.21
Compound (SMILES): CCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)C(=O)NCc2ccccc2)cc1
InChIKey: YHVIOMBQDONESS-DMDZPQSYSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 472.63, ALogP 5.78, HBA 3, HBD 2, PSA 67.43, QED 0.35
Compound (SMILES): CCOC(=O)[C@@H](Cc1cc2ccccc2[nH]1)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: ABTMQITXLXSPOI-GOSISDBHSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B receptor expressed in CHO cell membrane assessed as reduction in NECA-stimulated adenylyl cyclase activity in presence of [alpha32P]ATP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 470.49, ALogP 3.34, HBA 10, HBD 2, PSA 128.16, QED 0.34
Compound (SMILES): CN(C)c1ccc(CC(=O)N[C@@H]2CNC[C@H]2c2ccc(C(C)(F)F)cc2)cc1
InChIKey: WQTOGFREMHSJJS-VQTJNVASSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant human CYP2C9 expressed in baculovirus infected insect cells using tolbutamide as substrate incubated for 30 mins in presence of NADPH-regenerating system by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.47, ALogP 3.28, HBA 3, HBD 2, PSA 44.37, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(C#CC4CC4C4CC4)c3)nn(-c3nc(C(=O)O)cs3)c2CCC2CC2)cc1F
InChIKey: UGMVSDXONCXIPY-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human A673 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 630.77, ALogP 5.81, HBA 7, HBD 2, PSA 128.17, QED 0.21
Compound (SMILES): COc1cc(C#Cc2sc(NC(=O)NCCOCC3CC3)nc2C)cnc1OC
InChIKey: NXINHUNNPLATCI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human THP-1 cells assessed as reduction in Akt phosphorylation at Ser473 residue
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 416.5, ALogP 2.81, HBA 7, HBD 2, PSA 94.6, QED 0.51
Compound (SMILES): CCO[C@H]1CN(C2CCCCC2)CC[C@@H]1NC(=O)c1cc(-c2ccc(F)cc2F)on1
InChIKey: KGCOHCCXNRVPTA-UGKGYDQZSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in human U2OS cells co-expressing beta-arrestin assessed as reduction in CXCL12-alpha induced response pre-incubated for 15 mins before CXCL12-alpha addition and measured after 24 hrs
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 433.5, ALogP 4.16, HBA 5, HBD 1, PSA 67.6, QED 0.74
Compound (SMILES): Cc1cc(C(F)(F)F)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)N4CCC[C@H]4CO)c3Cl)c2n1
InChIKey: VFQOFULVYSRURQ-AWEZNQCLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at pSG5GAL4-DBD/LBD fused human RORgamma receptor expressed in COS7 cells co-expressing 5 copies of GAL4 response element after 18 hrs by luciferase reporter gene based assay
Measurement: EC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 549.4, ALogP 5.59, HBA 5, HBD 1, PSA 79.73, QED 0.43
Compound (SMILES): CNC(=O)c1ccc(NC(=O)Nc2nc(N3CCOCC3)c3ccccc3n2)cc1
InChIKey: TVAQIONRRRLOQR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR using 4EBP1 as substrate after 120 mins by [gamma-33P]-ATP assay
Measurement: IC50 = 59.1 nM (pChEMBL 7.230000019073486)
Descriptors: MW 406.45, ALogP 2.47, HBA 6, HBD 3, PSA 108.48, QED 0.61