lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CSc1ncnc2cc(-c3cccc(N4CCOCC4)c3)sc12
InChIKey: YNGXIFAWCXNJLT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Binding affinity to C-terminal nano-luciferase tagged STK17B (unknown origin) expressed in HEK293 cells incubated for 2 hrs by nano-BRET assay based cellular target engagement assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 387.49, ALogP 3.37, HBA 7, HBD 1, PSA 75.55, QED 0.53
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2n[nH]c3ncc(-c4cccc([N+](=O)[O-])c4)cc23)c1F
InChIKey: IUYAJJMMILCXDO-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 501.47, ALogP 4.19, HBA 7, HBD 2, PSA 147.95, QED 0.21
Compound (SMILES): Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3C(=O)N[C@H](C)C(C)C)c2[nH]c1=O
InChIKey: PESPUVVMCXNJBJ-FVQBIDKESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD2 (1 to 477 residues)/BD1 Y97A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 371.49, ALogP 1.78, HBA 5, HBD 4, PSA 98.91, QED 0.64
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CNC[C@@H](c3nnc4ccccn34)C2)nc1-c1c[nH]c2ccccc12
InChIKey: IJQBKJGUIDXXLI-LSDHHAIUSA-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 478.48, ALogP 4.24, HBA 7, HBD 3, PSA 95.82, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CCN2CCN(c3ccccc3)CC2)cc1
InChIKey: GQFCMDDCGROQDX-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 = 120.3 nM (pChEMBL 6.920000076293945)
Descriptors: MW 402.52, ALogP 1.16, HBA 5, HBD 2, PSA 95.74, QED 0.72
Compound (SMILES): O=C(O)Cn1c(=O)oc2c(/C=C/c3ccc(O)cc3)cccc21
InChIKey: QQZHGVPIWZEDIO-QPJJXVBHSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat kidney ALR1 assessed as reduction in NADPH oxidation using sodium D-glucuronate and NADPH as substrate preincubated for 10 mins followed by substrate addition and measured for 4 mins by spectrophotometric analysis
Measurement: IC50 = 67600 nM (pChEMBL 4.170000076293945)
Descriptors: MW 311.29, ALogP 2.56, HBA 5, HBD 2, PSA 92.67, QED 0.72
Compound (SMILES): COc1ccc(Cl)cc1-c1nn(C)cc1NC(=O)c1cncc2cn(C)nc12
InChIKey: FCWWZBZYMGWKGY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: JAK Enzyme Assay: The activity of the isolated recombinant JAK1 and JAK2 kinase domain was measured by monitoring phosphorylation of a peptide derived from JAK3 (Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr, fluorescently labeled on the N-terminus with 5-carboxyfluorescein) using the Caliper LabChip® technology (Caliper Life Sciences, Hopkinton, Mass.). To determine inhibition constants (Ki), compounds were diluted serially in DMSO and added to 50 μL kinase reactions containing purified enzyme (1.5 nM JAK1, or 0.2 nM JAK2), 100 mM HEPES buffer (pH 7.2), 0.015% Brij-35, 1.5 μM peptide substrate, ATP (25 μM), 10 mM MgCl2, 4 mM DTT at a final DMSO concentration of 2%. Reactions were incubated at 22° C. in 384-well polypropylene microtiter plates for 30 minutes and then stopped by addition of 25 μL of an EDTA containing solution (100 mM HEPES buffer (pH 7.2), 0.015% Brij-35, 150 mM EDTA), resulting in a final EDTA concentration of 50 mM. After termination of the kinase reaction, the proportion of phosphorylated product was determined as a fraction of total peptide substrate using the Caliper LabChip® 3000 according to the manufacturer's specifications. Ki values were then determined using the Morrison tight binding model.
Measurement: Ki = 3.66 nM (pChEMBL 8.4399995803833)
Descriptors: MW 396.84, ALogP 3.28, HBA 7, HBD 1, PSA 86.86, QED 0.57
Compound (SMILES): CC(=O)N[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3ccc(C(F)(F)F)cc23)C1=O
InChIKey: QAPTWHXHEYAIKG-RCOXNQKVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 506.57, ALogP 3.48, HBA 6, HBD 3, PSA 99.25, QED 0.57
Compound (SMILES): O=c1ccoc2ccc(OCCCN3CCOCC3)cc12
InChIKey: NZDIHDNMUCUHGB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 289.33, ALogP 1.89, HBA 5, HBD 0, PSA 51.91, QED 0.79
Compound (SMILES): CC(C)N1CCOc2c(Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)ncnc21
InChIKey: DRIDCYVCUDESRG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human RET using KKKSPGEYVNIEFG as substrate incubated for 15 mins followed by Mg/ATP addition and measured after 40 mins by [gamma-33P]-ATP assay
Measurement: IC50 = 8766 nM (pChEMBL 5.059999942779541)
Descriptors: MW 451.53, ALogP 4.76, HBA 8, HBD 3, PSA 117.44, QED 0.51
Compound (SMILES): C[C@]1(c2cc(/C=C(\F)c3ccc(C#N)cn3)ccc2F)N=C(N)S[C@@]2(S(C)(=O)=O)C[C@H]21
InChIKey: GFASAWMOOYRMJU-WYVHCHOOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells transfected with human wild type APP assessed as reduction in Abeta40 production incubated for overnight by ELISA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 460.53, ALogP 3.6, HBA 7, HBD 1, PSA 109.2, QED 0.75
Compound (SMILES): OC1CCN(C2Cc3ccccc3C2)CC1
InChIKey: LDKZBNVNFNFMKR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuchE using butyrylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 217.31, ALogP 1.61, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(S(=O)(=O)NCc2ccccc2)cc1
InChIKey: QDGVJMITKNOVTP-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Affinity On-target Cellular interaction (NanoBRET assay (HEK293T cells)) EUB0000285b LIMK1
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 380.47, ALogP 3.1, HBA 3, HBD 2, PSA 75.27, QED 0.66
Compound (SMILES): COc1ccc(Nc2ncc(C(F)(F)F)c(NC3CC3)n2)cc1OC
InChIKey: BQROJYIEHOOQBY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYT8
Assay: Inhibition of recombinant human ULK2 (1 to 478 residues) expressed in Sf9 cells using myelin basic protein as substrate by ADP-glo assay
Measurement: IC50 = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 354.33, ALogP 3.83, HBA 6, HBD 2, PSA 68.3, QED 0.82
Compound (SMILES): CN(C)CC/C=C/c1cccnc1
InChIKey: ZZHZSKGOOLOJFA-ZZXKWVIFSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]nicotine from 5-hydroxytryptamine receptor 3A (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 176.26, ALogP 2.05, HBA 2, HBD 0, PSA 16.13, QED 0.7
Compound (SMILES): COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(C3COC3)CC2)c2ccccc12
InChIKey: ZGAKAKFAYYKRBK-GOSISDBHSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 in human HeLa cells assessed as inhibition of trimethylation of H3K27 after 72 hrs by AlphaLISA assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 492.62, ALogP 3.56, HBA 6, HBD 2, PSA 88.59, QED 0.53
Compound (SMILES): C/C(=N\NC(N)=S)c1nnn(-c2ccc(S(=O)(=O)Nc3nccs3)cc2)c1C
InChIKey: RRKBFCHMSRWBJV-GIJQJNRQSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by stopped-flow carbon dioxide hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 436.55, ALogP 1.39, HBA 9, HBD 3, PSA 140.18, QED 0.3
Compound (SMILES): O=c1[nH]cc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)c(=O)[nH]1
InChIKey: MTLJCKRPLWHNCD-LBPRGKRZSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 471.44, ALogP 2.85, HBA 6, HBD 5, PSA 131.35, QED 0.31
Compound (SMILES): CS(=O)(=O)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: XNWQJSPBCYZFAU-NSHDSACASA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
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): N#CC1(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cccc(-c3ccc(F)cc3)c2)CC1
InChIKey: VQLRPZQZJBYNGY-QHCPKHFHSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Phe-Arg-pNA as substrate measured after 60 mins by spectrophotometric assay
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 463.53, ALogP 3.55, HBA 4, HBD 2, PSA 99.06, QED 0.53
Compound (SMILES): O=C(Nc1cncc(-c2ccc3[nH]nc(-c4cc5cnccc5[nH]4)c3c2)c1)C1CCCCC1
InChIKey: HWDUXQMOXBKBCE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 436.52, ALogP 5.69, HBA 4, HBD 3, PSA 99.35, QED 0.34
Compound (SMILES): C[C@](O)(Cn1cccn1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: YXHLTTCHDQTCMP-AWEZNQCLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Human Androgen Receptor (hAR) Ligand Binding Domain (LBD) Affinity Assay: Methods: hAR-LBD (633-919) was cloned into pGex4t.1. Large scale GST-tagged AR-LBD was prepared and purified using a GST column. Recombinant AR-LBD was combined with [3H]mibolerone (PerkinElmer, Waltham, Mass.) in buffer A (10 mM Tris, pH 7.4, 1.5 mM disodium EDTA, 0.25 M sucrose, 10 mM sodium molybdate, 1 mM PMSF) to determine the equilibrium dissociation constant (Kd) of [3H]mibolerone. Protein was incubated with increasing concentrations of [3H]mibolerone with and without a high concentration of unlabeled mibolerone at 4° C. for 18 h in order to determine total and non-specific binding. Non-specific binding was then subtracted from total binding to determine specific binding and non-linear regression for the ligand binding curve with one site saturation was used to determine the Kd of mibolerone.Increasing concentrations of SARDs or DHT (range: 10−12 to 10−4 M) were incubated with [3H]mibolerone and AR-LBD using the conditions described above. Following incubation, the ligand bound AR-LBD complex was isolated using BiogelHT hydroxyapatite, washed and counted in a scintillation counter after adding scintillation cocktail.
Measurement: Ki = 7398 nM (pChEMBL 5.130000114440918)
Descriptors: MW 338.29, ALogP 2.16, HBA 5, HBD 2, PSA 90.94, QED 0.89
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCc1cn(CCNc2c3c(nc4ccccc24)CCCC3)nn1
InChIKey: CLNWLUWTLQVFCS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human N-terminal His6-tagged GSK-3beta H350L mutant expressed in baculovirus infected Sf21 cells using GSM as substrate incubated for 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 667.8, ALogP 4.64, HBA 12, HBD 3, PSA 158.07, QED 0.14
Compound (SMILES): Cc1nnc(-c2cnc(Nc3ccc4c(c3)C(C)(C)OC4=O)nc2N[C@H](CO)c2ccccc2)o1
InChIKey: DTHDBWPUQXSBEE-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of GLK (unknown origin)
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 472.51, ALogP 4.13, HBA 10, HBD 3, PSA 135.29, QED 0.34
Compound (SMILES): CCN(CC)C(=O)Oc1ccc(/C=C/C(=O)N2CCc3ccccc3C2)cc1OC
InChIKey: XINGJGMSNDJSNH-ACCUITESSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using acetylcholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 408.5, ALogP 4.13, HBA 4, HBD 0, PSA 59.08, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)c2n[nH]c3ccc(-c4cncc(CN5CCC(F)(F)C5)c4)cc23)cn1
InChIKey: XHMCMYNTRDDSMY-UHFFFAOYSA-N
Target: Proto-oncogene Wnt-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04628
Assay: Wnt activity assay: Reporter cell lines were generated by stably transducing cells of cancer cell lines (e.g., colon cancer) with a lentiviral construct that include a Wnt-responsive promoter driving expression of the firefly luciferase gene.Lentiviral constructs were made in which the SP5 promoter, a promoter having eight TCF/LEF binding sites derived from the SP5 promoter, was linked upstream of the firefly luciferase gene. The lentiviral constructs included a hygromycin resistance gene as a selectable marker. The SP5 promoter construct was used to transduce SW480 cells, a colon cancer cell line having a mutated APC gene that generates a truncated APC protein, leading to de-regulated accumulation of β-catenin. A control cell line was generated using another lentiviral construct containing the luciferase gene under the control of the SV40 promoter which does not require β-catenin for activation.Cultured SW480 cells bearing a reporter construct were distributed at approximately 10,000 cells per well into 384 well multiwell plates. Compounds were then added to the wells in half-log dilutions using a three micromolar top concentration. A series of control wells for each cell type received only buffer and compound solvent. Twenty-four hours after the addition of compound, reporter activity for luciferases was assayed, for example, by addition of the BrightGlo luminescence reagent (Promega) and the Victor3 plate reader (Perkin Elmer). Readings were normalized to DMSO only treated cells, and normalized activities were then used for the IC50 calculations.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 464.48, ALogP 4.12, HBA 6, HBD 2, PSA 96.03, QED 0.45
Compound (SMILES): Cc1cc2cc(c1)Nc1nc(nc(-c3cccc(C(F)(F)F)n3)n1)NCCOC/C=C\C2
InChIKey: MRYQRIKEBQGVBJ-IHWYPQMZSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of wild type IDH2 (unknown origin) assessed as reduction in NADPH production using sodium(D)-isocitrate and NADP as substrate preincubated with enzyme for 15 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 442.45, ALogP 4.55, HBA 7, HBD 2, PSA 84.85, QED 0.54
Compound (SMILES): Cc1ccc(Cc2nc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)cs2)cc1
InChIKey: ATPDSSDINQDMAK-AWEZNQCLSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of PREP (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 404.44, ALogP 2.53, HBA 5, HBD 1, PSA 86.09, QED 0.83
Compound (SMILES): C[C@](O)(Cn1cc(F)cn1)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIKey: QCAMABGFESMAGK-AWEZNQCLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Human Androgen Receptor (hAR) Ligand Binding Domain (LBD) Affinity Assay: Methods: hAR-LBD (633-919) was cloned into pGex4t.1. Large scale GST-tagged AR-LBD was prepared and purified using a GST column. Recombinant AR-LBD was combined with [3H]mibolerone (PerkinElmer, Waltham, Mass.) in buffer A (10 mM Tris, pH 7.4, 1.5 mM disodium EDTA, 0.25 M sucrose, 10 mM sodium molybdate, 1 mM PMSF) to determine the equilibrium dissociation constant (Kd) of [3H]mibolerone. Protein was incubated with increasing concentrations of [3H]mibolerone with and without a high concentration of unlabeled mibolerone at 4° C. for 18 h in order to determine total and non-specific binding. Non-specific binding was then subtracted from total binding to determine specific binding and non-linear regression for the ligand binding curve with one site saturation was used to determine the Kd of mibolerone.Increasing concentrations of SARDs or DHT (range: 10−12 to 10−4 M) were incubated with [3H]mibolerone and AR-LBD using the conditions described above. Following incubation, the ligand bound AR-LBD complex was isolated using BiogelHT hydroxyapatite, washed and counted in a scintillation counter after adding scintillation cocktail.
Measurement: IC50 = 959 nM (pChEMBL 6.019999980926514)
Descriptors: MW 322.73, ALogP 1.94, HBA 5, HBD 2, PSA 90.94, QED 0.9
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-DIWPDKLISA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]-LY459477 from recombinant human mGlu2 receptor expressed in hamster AV12 cell membranes co-expressing rat EAAT1 incubated for 90 mins by top count scintillation method
Measurement: Ki = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 323.37, ALogP 0.5, HBA 5, HBD 4, PSA 120.85, QED 0.58
Compound (SMILES): CNc1nc2c(-c3ccnc(OC)c3)cnn2cc1C
InChIKey: PFPBQDHLDQGUHW-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) using biotin-labelled KKKVLTQMGSPSIRCSpSVS substrate in presence of [gamma33P] ATP measured after 40 min
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 269.31, ALogP 2.15, HBA 6, HBD 1, PSA 64.34, QED 0.79
Compound (SMILES): CC1(C)CNC[C@@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4cc(S(C)(=O)=O)ccc34)n2)C1
InChIKey: MJLQPTUXPJMBNG-LBPRGKRZSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 467.52, ALogP 3.85, HBA 6, HBD 3, PSA 99.77, QED 0.54
Compound (SMILES): COCCn1cc(-c2nc(N[C@H]3CCCNC3)ncc2C(F)(F)F)c2ccccc21
InChIKey: QMZHENYYIFYXKE-AWEZNQCLSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 419.45, ALogP 3.93, HBA 6, HBD 2, PSA 64, QED 0.63
Compound (SMILES): NC(=O)c1ccc(NC(=O)c2n[nH]c3ccc(-c4cncc(CN5CCCCC5)c4)cc23)cn1
InChIKey: DDGITCXOHBVIFI-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 455.52, ALogP 3.36, HBA 6, HBD 3, PSA 129.89, QED 0.41
Compound (SMILES): COc1cccc(-c2ccc3c(NC(=O)c4cccc(NC(=O)CCl)c4)n[nH]c3c2)c1F
InChIKey: BTHCJMVMWFFHPR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 452.87, ALogP 4.81, HBA 4, HBD 3, PSA 96.11, QED 0.37
Compound (SMILES): CN(Cc1cc(F)cc(F)c1)c1ccc2[nH]nc(/C=C/c3ccccn3)c2c1
InChIKey: HDMQHDILMFAMEX-FNORWQNLSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TrkC (unknown origin) using Tyr1 peptide as substrate in presence of ATP measured after 2 hrs by FRET-based Z-Lyte kinase assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 376.41, ALogP 5.04, HBA 3, HBD 1, PSA 44.81, QED 0.53
Compound (SMILES): CCCCS(=O)(=O)Nc1cccc(C(=O)c2n[nH]c3ncc(-c4ccc(F)cc4C)cc23)c1F
InChIKey: INWGMTBWXPSYOW-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MEKK2 (unknown origin) using casein as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 484.53, ALogP 4.98, HBA 5, HBD 2, PSA 104.81, QED 0.34
Compound (SMILES): COC(=O)c1ccc2cc1OCCOCCN(C(=O)OC(C)(C)C)c1ccn3ncc-2c3n1
InChIKey: IBUADYJRFXMRSC-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Displacement of fluorescent tracer from full-length human C-terminal NanoLuc-tagged CK2alpha expressed in HEK293T permeabilized cells measured after 2 hrs by NanoBRET assay
Measurement: IC50 = 70900 nM (pChEMBL 4.150000095367432)
Descriptors: MW 454.48, ALogP 3.33, HBA 9, HBD 0, PSA 104.49, QED 0.52
Compound (SMILES): C=CC(=O)N1CCC=C(c2ccc(C(C)C(=O)Nc3cc(C4CC4)[nH]n3)cc2)CC1
InChIKey: VFRSDNYJPASDOG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14004
Assay: Binding affinity to CDK13 (unknown origin) by TR-FRET assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 404.51, ALogP 4.22, HBA 3, HBD 2, PSA 78.09, QED 0.71
Compound (SMILES): O=C(Cn1cc(F)c(=O)[nH]c1=O)Oc1ccc2ccc(=O)oc2c1
InChIKey: MGPVEUJQVQJOMI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 6 hrs measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 332.24, ALogP 0.39, HBA 7, HBD 1, PSA 111.37, QED 0.42
Compound (SMILES): CC(C)Cc1nc2c(c(=O)c3ccccc3n2C)c(=O)n1-c1ccc(Cl)cc1
InChIKey: IWIKPPNCDBOEMO-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 HEK293 cells assessed as potentiation of dopamine-induced cAMP accumulation by measuring dopamine EC50 at 50 uM measured after 30 mins by HitHunter assay (Rvb = 214 nM)
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 393.87, ALogP 4.09, HBA 5, HBD 0, PSA 56.89, QED 0.49
Compound (SMILES): CN1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4cc(S(C)(=O)=O)ccc34)n2)C1
InChIKey: IVBPBUTZXUYNRK-LBPRGKRZSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 453.49, ALogP 3.55, HBA 6, HBD 2, PSA 90.98, QED 0.63
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)c(Cc1ccccc1)cn2CCCCCCC(=O)NO
InChIKey: WYSUCURDJHIDTK-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 using human HeLa cell nuclear extract at 1 uM measured after 60 mins by fluorescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 445.56, ALogP 5.96, HBA 5, HBD 2, PSA 80.29, QED 0.18
Compound (SMILES): Cc1c(N2CCCCC2)nc2ccc(Br)cc2c1C(=O)NCC(CCC(=O)O)c1ccccc1Cl
InChIKey: NSGXAKNMXJAYCZ-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 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 558.9, ALogP 6.33, HBA 4, HBD 2, PSA 82.53, QED 0.34
Compound (SMILES): O=C(O)c1ccc(-c2ccc(-c3cc4ccc(O)cc4oc3=O)cc2)cc1
InChIKey: WXDMESLDXVYBQW-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Binding affinity to C-terminal His-tagged recombinant human MIF expressed in Escherichia coli BL21 (DE3) assessed as inhibition of MIF interaction with MBP-fused human CD74 preincubated for 10 mins with CD74 followed by MIF addition and measured after 30 mins by ELISA
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 358.35, ALogP 4.53, HBA 4, HBD 2, PSA 87.74, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)CC(C3CCCCCC3=O)C2=O)cc1
InChIKey: WGSLQLRGHUDUEC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5LOX expressed in baculovirus infected Sf insect cells using linoleic acid as substrate preincubated for 5 mins followed by substrate addition
Measurement: IC50 = 16150 nM (pChEMBL 4.789999961853027)
Descriptors: MW 364.42, ALogP 1.36, HBA 5, HBD 1, PSA 114.61, QED 0.64
Compound (SMILES): Cc1cccc(S(=O)(=O)N[C@H]2CCN(CCCc3noc4ccccc34)C2)c1
InChIKey: SYYIAXPMUWTBLV-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from recombinant human 5HT7 receptor expressed in CHOK1 cell membranes measured after 120 mins by microbeta counting method
Measurement: Ki = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 399.52, ALogP 3.12, HBA 5, HBD 1, PSA 75.44, QED 0.66
Compound (SMILES): Cc1ncc(-c2c(N)nn3ccc(-c4cc(C)c5c(c4)CN([C@@H](C)C4CC4)C5=O)nc23)o1
InChIKey: CPFYQQLJCOBCAL-ZDUSSCGKSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant N-terminal GST-tagged full-length human PI3K p110delta/p85alpha co- expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 428.5, ALogP 4, HBA 7, HBD 1, PSA 102.55, QED 0.53
Compound (SMILES): C#CCN1CCCC(COC(=O)Nc2ccc(C(C)C)cc2)C1
InChIKey: VAGGJGRIOBVXEQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuchE using butyrylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 17750 nM (pChEMBL 4.75)
Descriptors: MW 314.43, ALogP 3.7, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): CC1(C)Oc2cc(C34CC5CC(CC(C#N)(C5)O3)C4)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: IOSDCAPQULDBRE-PTXBDFQUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cell membrane by scintillation counting method
Measurement: Ki = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 409.53, ALogP 4.51, HBA 5, HBD 2, PSA 82.71, QED 0.71
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(N3CCN(S(N)(=O)=O)CC3)cc2)nc2sccc12
InChIKey: WTHHTULGDNIPBZ-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase Y188L mutant in HIV-1 infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incubated for 5 days by MTT assay
Measurement: EC50 = 10140 nM (pChEMBL 4.989999771118164)
Descriptors: MW 561.69, ALogP 4.71, HBA 9, HBD 2, PSA 137.47, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(NC(=O)NC3CCCCC3)cc2-c2ccccc2)cc1
InChIKey: ODKUJIHEBPCFNC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH using epoxy flour 7 as substrate measured after 30 mins by cell-based fluorescence assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 439.54, ALogP 3.64, HBA 5, HBD 3, PSA 119.11, QED 0.56
Compound (SMILES): Fc1ccc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCC7)c6)cc45)cc23)cc1
InChIKey: CUKUYKASAFKELR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 488.57, ALogP 6.57, HBA 4, HBD 2, PSA 73.49, QED 0.29
Compound (SMILES): CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NCc1ccc(OC)c(OC)c1
InChIKey: RNBXOFWTDUMHKR-AGRJPVHOSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus expression system using MNPC as substrate by fluorescence-based assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 427.63, ALogP 6.91, HBA 3, HBD 1, PSA 47.56, QED 0.22
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4cc(Cl)ccc4n3)C2)cc1
InChIKey: ZHOYYYIBRLNRRU-GOSISDBHSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MAT1 (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 423.9, ALogP 3.96, HBA 5, HBD 2, PSA 87.22, QED 0.65
Compound (SMILES): CN1CCC2(CC1)CN(c1cc(C(=O)Nc3cc4cc(-c5cnn(C)c5CN5CCCCC5)cnc4cn3)ccn1)C2
InChIKey: ORBGAYJLDUBVKM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 565.73, ALogP 4.2, HBA 9, HBD 1, PSA 95.31, QED 0.37
Compound (SMILES): CNC(=O)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2n1
InChIKey: KNKBXFUDTNASDX-JTQLQIEISA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 419.41, ALogP 2.56, HBA 6, HBD 4, PSA 107.62, QED 0.52
Compound (SMILES): COc1cccc(-c2ccc3c(NC(=O)CCCC(=O)NO)n[nH]c3c2)c1
InChIKey: CWVHTMDIWNFNQO-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human full length C-terminal His-tagged HDAC8 expressed in sf9 insect cells using Boc-Lys(TFA)-AM as substrate incubated for 60 mins by fluorescence assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 368.39, ALogP 2.85, HBA 5, HBD 4, PSA 116.34, QED 0.38
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc(O)c(C(=O)O)c1
InChIKey: FMTGIWPRRZNPAR-UHFFFAOYSA-N
Target: O-acetylserine sulfhydrylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WP55
Assay: Inhibition of hexahistidine-tagged recombinant Mycobacterium tuberculosis CysK1 expressed in Escherichia coli BL21(DE3) assessed as amount of cysteine produced using O-acetyl-L-serine as substrate incubated for 12 mins by acid-ninhydrin based spectrophotometric assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 341.15, ALogP 4.04, HBA 3, HBD 4, PSA 98.66, QED 0.63
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCC3(CCCCC3)NC2)nc1-c1c[nH]c2ccccc12
InChIKey: CYFIMAMUCGZHIA-HNNXBMFYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 429.49, ALogP 5.51, HBA 4, HBD 3, PSA 65.63, QED 0.51
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc2ccccc2[nH]1)c1ccc(Cl)cc1C(F)(F)F
InChIKey: RFWMQDCIHCMWHS-USYAYNFISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by automatic Q-patch assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 495.93, ALogP 8.31, HBA 1, HBD 2, PSA 53.09, QED 0.21
Compound (SMILES): O=C(O)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: BIJOFIPILXKNKU-NSHDSACASA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 405.38, ALogP 3.51, HBA 5, HBD 4, PSA 102.93, QED 0.53
Compound (SMILES): CN(C)CC(C)(C)COc1cc(NC(=O)N2CCCc3cc(C(F)F)c(C=O)nc32)ncc1C#N
InChIKey: MADSRQSZSPYHKJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03142
Assay: Inhibition of FGFR4 in mouse BAF3 cells assessed as decrease in FGFR4 phosphorylation incubated for 40 mins
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 486.52, ALogP 4.05, HBA 7, HBD 1, PSA 111.45, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)CC(CC(=O)c3ccccc3)C2=O)cc1
InChIKey: PYJCDVFOTXYSPC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5LOX expressed in baculovirus infected Sf insect cells using linoleic acid as substrate preincubated for 5 mins followed by substrate addition
Measurement: IC50 = 5290 nM (pChEMBL 5.28000020980835)
Descriptors: MW 372.4, ALogP 1.49, HBA 5, HBD 1, PSA 114.61, QED 0.63
Compound (SMILES): Cc1cc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: ZMCCTUGKELKLJP-INIZCTEOSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) using phenacetin as substrate measured after 5 to 20 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 408.51, ALogP 5.35, HBA 3, HBD 1, PSA 61.88, QED 0.49
Compound (SMILES): COc1cc(OCc2ccnc(N)n2)c(Cl)c2sc(N[C@H]3CCCC[C@@H]3O)nc12
InChIKey: UTKUVLWIEWNEAC-RYUDHWBXSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to human wild type FLT3 (V592 to Y969 residues) expressed in bacterial expression system by kinome scan assay
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.94, ALogP 3.62, HBA 9, HBD 3, PSA 115.41, QED 0.54
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4c3OCCN4)cc2)no1
InChIKey: WXCNSSWBIBTGOX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human RET using KKKSPGEYVNIEFG as substrate incubated for 15 mins followed by Mg/ATP addition and measured after 40 mins by [gamma-33P]-ATP assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 409.45, ALogP 3.95, HBA 8, HBD 4, PSA 126.23, QED 0.51
Compound (SMILES): Cn1c(=O)n(CC(=O)N2CCC2)c2cc(-c3ccc(C(F)(F)F)s3)cnc21
InChIKey: VBYDZMQKWHOANY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate measured after 15 mins by LC-MS/MS analysis
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 396.39, ALogP 2.71, HBA 6, HBD 0, PSA 60.13, QED 0.68
Compound (SMILES): CC1(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)c(F)c4)c4c(N)nccn34)C2)COC1
InChIKey: ZECBQBFHNONJLH-QGZVFWFLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Btk Enzyme Activity Assay C: BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay. In this assay, the potency (IC50) of each compound was determined from an eleven point (1:3 serial dilution; final compound concentration range in assay from 1 μM to 0.017 nM) titration curve using the following outlined procedure. To each well of a black non-binding surface Corning 384-well microplate (Corning Catalog #3820), 5 nL of compound (2000 fold dilution in final assay volume of 10 μL) was dispensed, followed by the addition of 7.5 μL of 1× kinase buffer (50 mM Hepes 7.5, 10 mM MgCl2, 0.01% Brij-35, 1 mM EGTA, 0.05% BSA & 1 mM DTT) containing 5.09 pg/μL (66.67 pM) of BTK enzyme (recombinant protein from baculovirus-transfected Sf9 cells: full-length BTK, 6HIS-tag cleaved). Following a 60 minute compound & enzyme incubation, each reaction was initiated by the addition of 2.5 μL 1× kinase buffer containing 8 μM biotinylated A5 peptide (Biotin-EQEDEPEGDYFEWLE-NH2), and 100 μM ATP. The final reaction in each well of 10 μL consists of 50 pM hBTK, 2 μM biotin-A5-peptide, and 25 μM ATP. Phosphorylation reactions were allowed to proceed for 120 minutes. Reactions were immediately quenched by the addition of 20 uL of 1× quench buffer (15 mM EDTA, 25 mM Hepes 7.3, and 0.1% Triton X-100) containing detection reagents (0.626 nM of LANCE-Eu-W1024-anti-phospho Tyrosine antibody, PerkinElmer and 86.8 nM of Streptavidin-conjugated Dylight 650, Dyomics/ThermoFisher Scientific). After 60 minutes incubation with detection reagents, reaction plates were read on a PerkinElmer EnVision plate reader using standard TR-FRET protocol. Briefly, excitation of donor molecules (Eu-chelate:anti-phospho-antibody) with a laser light source at 337 nm produces energy that can be transferred to Dylight-650 acceptor molecules if this donor:acceptor pair is within close proximity. Fluorescence intensity at both 665 nm (acceptor) and 615 nm (donor) are measured and a TR-FRET ratio calculated for each well (acceptor intensity/donor intensity). IC50 values were determined by 4 parameter robust fit of TR-FRET ratio values vs. (Log10) compound concentrations.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 597.57, ALogP 4.53, HBA 8, HBD 2, PSA 127.74, QED 0.32
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc4ccc(Cl)cc4n3)C2)cc1
InChIKey: YEUXYLMZOGKIDT-LJQANCHMSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MAT1 (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 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 435.92, ALogP 4.12, HBA 5, HBD 2, PSA 87.22, QED 0.59
Compound (SMILES): C[C@@H](NC(=O)c1ccc(F)cc1)c1ccc2c(n1)CCCN2c1ccncn1
InChIKey: RENZLBNPFMPSLN-CQSZACIVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 377.42, ALogP 3.59, HBA 5, HBD 1, PSA 71.01, QED 0.75
Compound (SMILES): CC(C)c1noc(N2CCC(Oc3cc(N4CCc5cc(N6CCC[C@H](O)C6=O)ccc54)ncn3)CC2)n1
InChIKey: WYCBJYYEIKRIBR-QFIPXVFZSA-N
Target: glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: A0A1U8CD06
Assay: Agonist activity at GPR119 in glucose-induced golden hamster HIT-T15 cells assessed as increase in insulin secretion after 2 hrs by A1phaLISA
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 519.61, ALogP 3.21, HBA 10, HBD 1, PSA 120.95, QED 0.52
Compound (SMILES): CCNc1ncc2c(n1)N(C)CCN(c1cccc(O[C@@H](CCNC)c3ccccc3)c1)C2=O
InChIKey: MGGCXTKDCMPNFI-QHCPKHFHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in HEK293 cells assessed as reduction in ASP+ uptake incubated for 20 mins before ASP+ addition and measured after 90 mins by scintillation counting method
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 460.58, ALogP 3.73, HBA 7, HBD 2, PSA 82.62, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CCCCC(=O)Nc2cc(C(C)(C)C)ccc2O)CC1.Cl
InChIKey: BEIORROWZLRWNN-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 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 439.6, ALogP 4.63, HBA 5, HBD 2, PSA 65.04, QED 0.46
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccc(Cl)cc4n3)C2)cc1
InChIKey: HWTFMLLJQLAKMY-GOSISDBHSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MAT1 (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 421.89, ALogP 3.73, HBA 5, HBD 2, PSA 87.22, QED 0.61
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: VEGQLNMUJOVTKQ-AECWIZBESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOR expressed in mouse NG108-15 cell membranes incubated for 2 hrs by liquid scintillation counting based radioligand competition assay
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 1247.51
Compound (SMILES): C[C@@](O)(CS(C)(=O)=O)C(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: VIHNKLOUNODTJW-XWVZOOPGSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 677.63, ALogP 4.42, HBA 6, HBD 2, PSA 117.61, QED 0.33
Compound (SMILES): Brc1ccc(-c2nnc(N3CCN(c4ccccn4)CC3)o2)cc1
InChIKey: OGMDVMWMCVEIDI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 386.25, ALogP 3.22, HBA 6, HBD 0, PSA 58.29, QED 0.69
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#Cc3cnc([C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)[nH]3)c(-c3cccc(-c4ccccc4)c3)c2)[nH]1)C(C)C.Cl.Cl
InChIKey: MKRXYOLOOVOWQH-JYIZQLJCSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 4a NS5A infected in Huh7 cells assessed as reduction in viral replication incubated 3 days and measured by bright Glo-luciferase reporter gene assay
Measurement: IC50 = 0.011 nM (pChEMBL 10.960000038146973)
Descriptors: MW 897.05, ALogP 8.34, HBA 8, HBD 4, PSA 174.64, QED 0.09
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O)C(C)C
InChIKey: ZNKAQFFGYOHVEV-GXTUYBNASA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293T cells co-expressing PDZ-Rho-Gef-RLucll assessed as induction of Galpha12 effector (PDZ-RhoGEF) to the cell membrane incubated for 5 mins by BRET assay
Measurement: EC50 = 1525 nM (pChEMBL 5.820000171661377)
Descriptors: MW 1318.59
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2[nH]c(C)c3c2CCCCC3=O)c1
InChIKey: DLOWILGTRNUHPQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Binding affinity to human partial length BRD9 (R130 to V259 residues) by bromoKdELECT Discover assay
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 447.56, ALogP 3.52, HBA 5, HBD 2, PSA 108.57, QED 0.63
Compound (SMILES): Cc1cc(C#Cc2cccc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)c2)cs1
InChIKey: RCVIBVBUZPQZQQ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human MIA PaCa-2 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 657 nM (pChEMBL 6.179999828338623)
Descriptors: MW 632.76, ALogP 5.79, HBA 8, HBD 2, PSA 128.17, QED 0.21
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)C(c1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1
InChIKey: FUXYTSOUUZCQPA-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP-1 (unknown origin) by colorimetric assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 479.54, ALogP 5.55, HBA 4, HBD 1, PSA 92.55, QED 0.25
Compound (SMILES): Fc1cc(Cl)cc(CNc2ccc3[nH]nc(/C=C/c4ccccn4)c3c2)c1
InChIKey: PHKCNLPGORPBKO-GQCTYLIASA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TrkC (unknown origin) using Tyr1 peptide as substrate in presence of ATP measured after 2 hrs by FRET-based Z-Lyte kinase assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 378.84, ALogP 5.53, HBA 3, HBD 2, PSA 53.6, QED 0.48
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2nccc(C)n2)c1OC
InChIKey: OMTFNACBHQZNBQ-BMSJAHLVSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human whole blood assessed as decrease in IFNalpha-induced STAT5 phosphorylation
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 433.47, ALogP 2.7, HBA 8, HBD 3, PSA 131.02, QED 0.52
Compound (SMILES): COCCOc1cc(NC(=O)N2CCCc3cc(CN(CCN(C)C)C(C)=O)c(C=O)nc32)ncc1C#N
InChIKey: IAEBQFAVUQNUCZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03142
Assay: Inhibition of FGFR4 in mouse BAF3 cells assessed as decrease in FGFR4 phosphorylation incubated for 40 mins
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 523.59, ALogP 2.08, HBA 9, HBD 1, PSA 140.99, QED 0.35