lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#Cc1nc(Nc2cccc3c2NC(=O)C3)nc2[nH]cnc12
InChIKey: ZSQVIIFGZWBQIE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of human recombinant full length His-tagged NEK2 expressed in baculovirus expression system assessed as inhibition of substrate phosphorylation using peptide 11 as substrate measured after 30 mins in presence of 30 uM ATP by caliper EZ reader analysis
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 290.29, ALogP 1.57, HBA 5, HBD 3, PSA 95.59, QED 0.62
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3nc(Oc4ccc5ccc(=O)[nH]c5c4)c4sccc4n3)cc2)CC1
InChIKey: MUHAICPFWNLXSQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-fused human EGFR L858R/T790M double mutant cytoplasmic domain (669 to 1210 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate incubated for 20 mins by Mobility shift assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 512.64, ALogP 5.21, HBA 8, HBD 2, PSA 86.38, QED 0.31
Compound (SMILES): C[C@H](CCC(=O)OCCN=[N+]=[N-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CC(=O)O)Nc5ccc([N+](=O)[O-])c6nonc56)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PEAYJMZIZUBTMO-WNRPKZJSSA-N
Target: CMP-N-acetylneuraminate-beta-1,4-galactoside alpha-2,3-sialyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02734
Assay: Inhibition of rat alpha-2,3-N-ST3GALIII assessed as reduction in sialylated-product formation using Gal-beta1-4Glc and CMP-NeuSAc incubated for 1.5 hrs by reverse-phase HPLC analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 723.83, ALogP 7.23, HBA 12, HBD 2, PSA 232.75, QED 0.04
Compound (SMILES): Cc1c(C(C)C)nnc2sc(C(=O)NC3CN(c4ncc(C(F)(F)F)cn4)C3)c(N)c12
InChIKey: XYYIKXAMUKBPEK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor/Gqi5 in presence of EC20 glutamate by calcium mobilization assay
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 451.48, ALogP 3.13, HBA 8, HBD 2, PSA 109.92, QED 0.63
Compound (SMILES): C#CCN(C)CCCCCOc1ccc(C=O)c(OC)c1
InChIKey: TYFSEUCNGCDMSI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate measured after 15 mins by Amplex red reagent based fluorescence assay
Measurement: IC50 = 5735 nM (pChEMBL 5.239999771118164)
Descriptors: MW 289.37, ALogP 2.62, HBA 4, HBD 0, PSA 38.77, QED 0.38
Compound (SMILES): COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@@H]2C(COCc3ccccc3)=CC[C@H]12
InChIKey: MZQXKOVJGZDJGK-OKKCLMDRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate measured after 30 mins
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 838.99, ALogP 8.89, HBA 10, HBD 0, PSA 100.14, QED 0.06
Compound (SMILES): CC1CCN(Cc2cncc(-c3ccc4[nH]nc(C(=O)Nc5cccnc5)c4c3)c2)CC1
InChIKey: OLUJPDZZXTUOGS-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 426.52, ALogP 4.5, HBA 5, HBD 2, PSA 86.8, QED 0.49
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCC1CCN(Cc2cccc(Br)c2)CC1
InChIKey: UQTYKFVTMYTFSQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human N-terminal His6-tagged GSK3beta H350L mutant expressed in baculovirus infected Sf21 cells using prephosphorylated polypeptide as substrate incubated for 1 min followed by substrate addition and measured after 30 mins by Kinase-Glo luminescence assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 584.54, ALogP 4.97, HBA 7, HBD 2, PSA 96.45, QED 0.37
Compound (SMILES): Fc1cccc(-c2ccnc3[nH]c(-c4n[nH]c5ncc(-c6cn[nH]c6)cc45)nc23)c1
InChIKey: OVALWWJIGLEHJA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 396.39, ALogP 4.09, HBA 5, HBD 3, PSA 111.82, QED 0.42
Compound (SMILES): Cc1ccc(C2=NN(C(=O)Cn3c(=O)oc4ccc(Cl)cc43)C(c3ccccc3)C2)cc1
InChIKey: JPQKOIZQAHJJFJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate incubated for 30 mins by Amplex red reagent based fluorescence analysis
Measurement: Ki = 55600 nM (pChEMBL 4.25)
Descriptors: MW 445.91, ALogP 4.93, HBA 5, HBD 0, PSA 67.81, QED 0.45
Compound (SMILES): COc1ccc(N(C(=O)C#CC(C)(C)O)C(C(=O)NCCc2ccccc2)c2cccs2)cc1Cl
InChIKey: VIJVTFLJRIJQOB-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Inhibition of GPX4 in human LOX IMVI cells assessed as ferroptosis-mediated cell death measured as cell viability in presence of ferrostatin-1
Measurement: EC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 511.04, ALogP 4.62, HBA 5, HBD 2, PSA 78.87, QED 0.43
Compound (SMILES): CC(=O)Nc1ccc(C(=O)N(C)C)cc1OCc1ccccc1
InChIKey: WVXLYNJAFAVXMS-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 312.37, ALogP 2.93, HBA 3, HBD 1, PSA 58.64, QED 0.92
Compound (SMILES): Cn1nc(-c2ccc(OC[C@H]3CC[C@H](N)CC3)c(F)c2)c2cnc(N)nc21
InChIKey: MYTYKOZIRPDGSI-AULYBMBSSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EQU3
Assay: Antagonist activity at TLR9 in mouse splenocytes assessed as inhibition of CpG1585-induced IL6 production
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 370.43, ALogP 2.65, HBA 7, HBD 2, PSA 104.87, QED 0.73
Compound (SMILES): CCCCCCCCCC(C)(C)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RTENCTLFICQDAC-QTQZEZTPSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: Inhibition of Mycobacterium tuberculosis H37Rv FAAL28 Spectra expressed in Escherichia coli BL21(DE3) cells assessed as cleavage of MEsG by spectroscopic analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 542.66, ALogP 1.57, HBA 12, HBD 4, PSA 191.78, QED 0.25
Compound (SMILES): CCOC(=O)c1ccc(-c2cc3ncnc(SCC(=O)O)c3s2)cc1
InChIKey: PCFYQGJMGXTPRS-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 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 374.44, ALogP 3.71, HBA 7, HBD 1, PSA 89.38, QED 0.4
Compound (SMILES): COc1ccc(C(NC(=O)c2cnc(-c3cccnn3)nc2O)c2ccc(OC)cc2)cc1
InChIKey: WXLPERVDMILVIF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 443.46, ALogP 3.18, HBA 8, HBD 2, PSA 119.35, QED 0.45
Compound (SMILES): O=C(c1nc2cccnc2n1-c1ccc(Cl)c(Cl)c1)N1CC(F)(F)C1
InChIKey: KQDYNRPFUNNOAV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human N-terminal GST-tagged PDE4D3 expressed in baculovirus infected Sf9 cells by radioligand binding assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 383.19, ALogP 3.82, HBA 4, HBD 0, PSA 51.02, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)c2ccsc2)cc1
InChIKey: BRPFPBMIMVIZEW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 83.8 nM (pChEMBL 7.079999923706055)
Descriptors: MW 296.37, ALogP 1.33, HBA 4, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): CC(C)(O)c1nc(-c2cccc(-c3ncc(-c4ccc(-c5ccccn5)nc4)[nH]3)c2)no1
InChIKey: XXSONUIFDZRYBR-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of HPGDS (unknown origin) assessed as reduction in reduction in LPS-induced PGD2 level by ELISA
Measurement: IC50 = 23.41 nM (pChEMBL 7.630000114440918)
Descriptors: MW 424.46, ALogP 4.48, HBA 7, HBD 2, PSA 113.61, QED 0.43
Compound (SMILES): COc1ccc2[nH]cc(/C=C/c3n[nH]c(=O)o3)c2c1
InChIKey: MBWWTUVCPDXVML-GORDUTHDSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125l]-lodomelatonin from human MT2 receptor expressed in CHO cells incubated for 120 mins by scintillation counting analysis
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 257.25, ALogP 2.02, HBA 4, HBD 2, PSA 83.91, QED 0.75
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n2cc(C(C)C)nc12
InChIKey: JAJXESNKQGDUIJ-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human full-length N-terminal GST tagged CDK6 (1 to 326 residues)/GST-tagged cyclinD3 (1 to 292 residues) expressed in baculovirus expression system using ULight-elF4E-binding protein 1 peptide as substrate measured after 30 mins by LANCE assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 444.54, ALogP 3.46, HBA 9, HBD 2, PSA 100.34, QED 0.45
Compound (SMILES): COc1ccc2c(c1)-c1cc(OCc3ccccc3F)nc(=O)n1CC2
InChIKey: PYXPFVPRFXCPKG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant human PDE4A overexpressed in HEK293 cells assessed as reduction in cAMP hydrolysis by HTRF based immunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.37, ALogP 3.19, HBA 5, HBD 0, PSA 53.35, QED 0.72
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2ccc3ccc(=O)[nH]c3c2)CC1
InChIKey: QJUJCYVLPHSQJV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in CHO cells
Measurement: Ki = 2.95 nM (pChEMBL 8.529999732971191)
Descriptors: MW 459.47, ALogP 4.5, HBA 4, HBD 3, PSA 90.12, QED 0.54
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RIAMNAXKRHKRFB-YKPIBRNVSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Agonist activity at NPFFR1 (unknown origin) expressed in HEK-293A cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins followed by [3H] cAMP addition measured after 2 hrs by scintillation counting method
Measurement: EC50 = 598.6 nM (pChEMBL 6.21999979019165)
Descriptors: MW 1228.42
Compound (SMILES): Brc1cnc2c3ccccc3nn2c1
InChIKey: JZKCBGXPKXEXNX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by horse-radish peroxidase/Amplex Red coupled fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.08, ALogP 2.65, HBA 3, HBD 0, PSA 30.19, QED 0.61
Compound (SMILES): c1nc2c(Nc3ccc(N4CCOCC4)cc3)cc(-c3ccc4cn[nH]c4c3)nc2[nH]1
InChIKey: MCZRDSMWHJDZIV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated in presence of [gamma33P]ATP by image analyser
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 411.47, ALogP 4.08, HBA 6, HBD 3, PSA 94.75, QED 0.41
Compound (SMILES): OC[C@@H]1N[C@@H](c2ccc(O)cc2)[C@H](O)[C@H]1O
InChIKey: BRPXIQPSCKPBLH-NAKRPEOUSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KIM0
Assay: Inhibition of bovine kidney alpha-fucosidase using PNPG as substrate incubated for 10 mins by spectrophotometric method
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 225.24, ALogP -0.88, HBA 5, HBD 5, PSA 92.95, QED 0.45
Compound (SMILES): Cc1cc(Cl)cc(N2C=Nc3cc(C)c(-c4cccc(F)c4O)cc3C2C(=O)N(C)CC2CCCN2)c1
InChIKey: FGVUWBKWBAZBPK-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP accumulation
Measurement: EC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 521.04, ALogP 5.9, HBA 5, HBD 2, PSA 68.17, QED 0.44
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(CNc3c(NCCNC(=O)/C(C#N)=C/C(C)C)c(=O)c3=O)cc2)ncc1Cl
InChIKey: HKMFURWCSXCSMM-XSFVSMFZSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Covalent inhibition of recombinant human N-terminal His-tagged FAK (393 to 698 residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) as substrate preincubated for 2 to 60 mins followed by substrate addition and measured after 1 hr by ADP-glo luminescence assay
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 642.12, ALogP 3.82, HBA 11, HBD 6, PSA 190.03, QED 0.05
Compound (SMILES): COc1ccccc1-c1cc2c(N[C@H](CO)c3ccccc3)ncnc2[nH]1
InChIKey: HXSDKMUJXCRATG-GOSISDBHSA-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 360.42, ALogP 3.78, HBA 5, HBD 3, PSA 83.06, QED 0.49
Compound (SMILES): CC(=O)n1ccc2cc(C(=O)N3CCCC(c4ccnc5ncnn45)C3)ccc21
InChIKey: ACILVPXHSUHXNS-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of 6xHis-tagged human recombinant PDE3A expressed in Sf9 cells in presence of [3H]-cAMP and cAMP incubated for 60 mins by scintillation counting method
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 388.43, ALogP 2.76, HBA 7, HBD 0, PSA 85.39, QED 0.53
Compound (SMILES): COc1cc(NC(=O)[C@H](N)Cc2ccccc2)ccc1-c1cn[nH]c1
InChIKey: UOMBBRLBZANHQY-QGZVFWFLSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using FITC-AHA-AKRRRLSSLRA-OH peptide substrate by caliper assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 336.4, ALogP 2.59, HBA 4, HBD 3, PSA 93.03, QED 0.64
Compound (SMILES): C[C@](O)(Cn1cc(F)cn1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: YDRMSDHDYRAUBR-AWEZNQCLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at recombinant human AR F876L mutant expressed in COS cells assessed as inhibition of R1881-induced transcriptional activity measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 356.28, ALogP 2.3, HBA 5, HBD 2, PSA 90.94, QED 0.82
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCCCCCCCCCSc2ccccc2)[C@@H](O)[C@H]1O
InChIKey: LBWAYZOXJLZUNO-ZCIWVVNKSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: Inhibition of Mycobacterium tuberculosis H37Rv FAAL28 Spectra expressed in Escherichia coli BL21(DE3) cells assessed as cleavage of MEsG by spectroscopic analysis
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 622.77, ALogP 2.71, HBA 13, HBD 4, PSA 191.78, QED 0.13
Compound (SMILES): O=C(O)Cn1c(=O)oc2c(/C=C/c3ccc(O)c(O)c3)cccc21
InChIKey: HIRNDDYBLQTIQW-GQCTYLIASA-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 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 327.29, ALogP 2.26, HBA 6, HBD 3, PSA 112.9, QED 0.5
Compound (SMILES): Cc1oc(=O)oc1COC(=O)c1coc2ccc(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)cc12
InChIKey: RYEAXQWKUKSZHX-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as CRE-driven luciferase reporter incubated for 5.5 hrs and measured by Steady Glow reagent based luminescence assay
Measurement: EC50 = 5953 nM (pChEMBL 5.21999979019165)
Descriptors: MW 567.55, ALogP 5.46, HBA 10, HBD 0, PSA 128.46, QED 0.23
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2C(=O)Cn2c(=O)oc3ccccc32)cc1OC
InChIKey: LENBDQFFJSXNPK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate incubated for 30 mins by Amplex red reagent based fluorescence analysis
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 457.49, ALogP 3.99, HBA 7, HBD 0, PSA 86.27, QED 0.44
Compound (SMILES): CCCCCCCCCCCCn1cc(-c2noc([C@@H]3CCCN3C(=N)N)n2)c2ccccc21.Cl
InChIKey: POIXYFGPMIAWKA-JIDHJSLPSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of recombinant human Sphk2 expressed in baculovirus infected Sf9 insect cells using d-erythro-sphingosine as substrate measured after 20 mins in presence of [gamma-32P]ATP by liquid scintillation counting analysis
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 464.66, ALogP 6.64, HBA 5, HBD 2, PSA 96.96, QED 0.17
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2Cl)CC1
InChIKey: GVODRVUWACIZOR-INIZCTEOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K expressed in insect cells using Z-Leu-Arg-AMC as substrate measured after 60 mins by fluorimetric assay
Measurement: Ki = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 403.89, ALogP 2.4, HBA 4, HBD 2, PSA 99.06, QED 0.74
Compound (SMILES): CO[C@@]12CC[C@@H](N[C@H](Cc3ccccc3)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: SILMEZJWWQTRJT-STVOXHSWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin II from delta opioid receptor in rat brain membranes incubated for 45 mins by liquid scintillation counting method
Measurement: Ki = 1.19 nM (pChEMBL 8.920000076293945)
Descriptors: MW 464.56, ALogP 2.48, HBA 6, HBD 3, PSA 91.26, QED 0.61
Compound (SMILES): O=C(N[C@H]1C[C@@H](O)C1)[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: APKINWNCLIYOJN-QEYZDPKDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: General RORgamma Gal4 Reporter Assay: Inverse agonist activity of potential ligands to RORγ was measured by inhibition of luminescence in a Gal4-luciferase reporter assay in Jurkat cells.Jurkat cells stably over-expressing the RORγ receptor, Jurkat pEx/Gal/hRORγ CLBD/HYG pG5luc/blast, were plated at a concentration of 10,000 cells/well in a 384-well solid white cell culture plate (Perkin Elmer #6007899) in assay buffer RPMI 1640 (Gibco 11875-085 1L) containing 0.1% BSA, 100×HEPES (Gibco 15360-080), 100 mM sodium pyruvate (Gibco 11360-040), 50 mg/mL Hygromycin B (Invitrogen 10687-010) and 10 mg/mL blasticidin (Invitrogen R210-01). 100 nL of test compound in a 3-fold serial dilution, with final concentrations ranging from 40 μM to 0.67 nM, were added to the cells which were then incubated overnight.The following day, cells were lysed with 10 μL of Steady-Glo Luciferase Assay System (Promega Cat. No. EZ550), and analyzed immediately. IC50 values were determined. The IC50 value is defined as the concentration of test compound needed to reduce luciferase activity by 50% and is calculated using the four parameter logistic equation to fit the normalized data.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 611.55, ALogP 5.4, HBA 4, HBD 2, PSA 83.47, QED 0.35
Compound (SMILES): COc1ccc(N2CCOCC2)c2sc(NC(=O)N3CCC(O)CC3)nc12
InChIKey: ZMJFDVFDZKENAT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from recombinant human A1 receptor expressed in CHO-K1 cells incubated for 70 mins by liquid scintillation counting method
Measurement: Ki = 1719 nM (pChEMBL 5.760000228881836)
Descriptors: MW 392.48, ALogP 2.13, HBA 7, HBD 2, PSA 87.16, QED 0.83
Compound (SMILES): CC(C)(C)CN1CCC(NCCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: HVYCZHSOZAMKOW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat midbrain membranes incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 947 nM (pChEMBL 6.019999980926514)
Descriptors: MW 432.62, ALogP 5.89, HBA 3, HBD 1, PSA 15.27, QED 0.52
Compound (SMILES): CCS(=O)(=O)c1cnc(CNc2nc3cnc(-c4c(C)ncnc4C4CC4)nc3n([C@@H](C)C3CC3)c2=O)nc1
InChIKey: XXMJJXJUBYEROS-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells assessed as reduction in channel tail current by whole cell patch clamp assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 547.65, ALogP 3, HBA 12, HBD 1, PSA 158.4, QED 0.33
Compound (SMILES): O=c1c2cc(Cl)ccc2oc2ccc(OCCCCCN3CCCCCC3)cc12
InChIKey: JREXJAZIYYZNSO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using ATCI as substrate incubated for 5 mins followed by substrate addition and measured after 5 mins by spectrophotometric based Ellman's method
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 413.95, ALogP 6.02, HBA 4, HBD 0, PSA 42.68, QED 0.35
Compound (SMILES): CCOP(=O)(OCC)c1ccc2[nH]cc(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c2c1
InChIKey: BVQPDSLIPWTEIC-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 497.46, ALogP 4.7, HBA 7, HBD 3, PSA 101.16, QED 0.39
Compound (SMILES): Cn1cncc1-c1ccc2cnc(NC(=O)c3ccc(F)cc3)cc2c1
InChIKey: ZTSBOGNTMIHVRH-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 = 1 nM (pChEMBL 9)
Descriptors: MW 346.37, ALogP 4.03, HBA 4, HBD 1, PSA 59.81, QED 0.61
Compound (SMILES): C[C@H](NC(=O)Cn1nc2cc(Cl)ccn2c1=O)c1ccc(OC(F)(F)F)cc1
InChIKey: IADVTJHARCIQEO-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 414.77, ALogP 2.93, HBA 6, HBD 1, PSA 77.63, QED 0.7
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(c1ccccc1)S(=O)(=O)O
InChIKey: ONDIAWAXPRNPRA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: Inhibition of His-tagged HePTP (unknown origin) expressed in Escherichia coli BL21 cells using para-nitrophenyl phosphate as substrate incubated for 5 to 10 mins by microplate reader based spectrophotometric analysis
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 427.32, ALogP 4.29, HBA 3, HBD 2, PSA 83.47, QED 0.56
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OCc1cn(CCCCC(=O)NO)nn1
InChIKey: ATEKSUDRIVWTTK-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 554.97, ALogP 4.14, HBA 10, HBD 4, PSA 156.18, QED 0.09
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1C[C@@H]2OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(O)ncnc54)C[C@@H]3OP(=O)(O)OC[C@H]2O1
InChIKey: BAEJKTUPWJXHEZ-PRSXHHODSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of STING in human THP-1-Dual cells assessed as induction of type I IFNs by measuring stimulation of IRF pathway incubated for 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 627.4, ALogP 0.55, HBA 18, HBD 4, PSA 263.43, QED 0.22
Compound (SMILES): Cc1cc(-c2c[nH]c3ncccc23)cc2c(-c3ccccc3)ccnc12
InChIKey: BIWUFINUXCARFC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of N-terminal GST tagged human DYRK1B expressed in Sf21 cells incubated for 60 mins by ADP-Glo assay
Measurement: IC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 335.41, ALogP 5.75, HBA 2, HBD 1, PSA 41.57, QED 0.45
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2C[C@H](Nc3ncc4ccccc4n3)[C@@H](C)C2)cc1
InChIKey: GRBMJJYBCNETMC-YWZLYKJASA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 401.47, ALogP 3.33, HBA 5, HBD 2, PSA 87.22, QED 0.64
Compound (SMILES): CCC(=O)N(Cc1ccco1)C1(C(=O)NCCc2cccc(F)c2)CCN(CCc2ccccc2)CC1
InChIKey: NLYJPYOXSQKJEH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at EA-fragment beta-arrestin-tagged human MOR expressed in human U2OS cell membranes assessed as stimulation beta-arrestin recruitment after 60 mins by Pathhunter chemiluminescence assay
Measurement: EC50 = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 505.63, ALogP 4.59, HBA 4, HBD 1, PSA 65.79, QED 0.41
Compound (SMILES): CC(C)CC(=O)Nc1cncc(-c2cnc3[nH]nc(-c4cc5c(-c6cccnc6)ccnc5[nH]4)c3c2)c1
InChIKey: BCOCZYTVGLGCEA-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 488.56, ALogP 5.61, HBA 6, HBD 3, PSA 125.13, QED 0.28
Compound (SMILES): COc1ccc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)c(C)n1
InChIKey: MSEZZLRIKHYCJJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human Gal4-DBD fused PPARgamma LBD (unknown origin) expressed in COS-7 cells incubated for 24 hrs by firefly luciferase assay
Measurement: EC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 419.44, ALogP 4.35, HBA 7, HBD 1, PSA 95.7, QED 0.48
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COc2cc([N+](=O)[O-])ccc2O1
InChIKey: RGJUMUZTONCAMS-GWCFXTLKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]-epibatidine from human alpha3beta4 transfected in HEK293 cell membranes preincubated for 5 mins followed by [3H]-epibatidine addition and measured after overnight incubation by liquid scintillation beta counter analysis
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 264.28, ALogP 1.83, HBA 5, HBD 0, PSA 64.84, QED 0.6
Compound (SMILES): CCc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2c(S(=O)(=O)C(C)C)cccc12
InChIKey: WCEMNRJMILXDIH-INIZCTEOSA-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 427.57, ALogP 3.53, HBA 6, HBD 3, PSA 99.77, QED 0.56
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1nnn2-c1ccc(-c2nnn[nH]2)cc1
InChIKey: JSTNBFRUFDPJPW-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO (unknown origin) assessed as reduction in L-kynurenine formation using L-tryptophan as substrate incubated for 30 mins microplate spectrophotometry analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 343.31, ALogP 1.22, HBA 8, HBD 1, PSA 119.31, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)NC2COc3ccc(C#N)cc3C2)cc1Cl
InChIKey: GZVJHLXSCZLGPC-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Allosteric inhibition of human wild-type full-length MALT1 (329 to 824 residues) protease activity using Ac-Leu-Arg-Ser-Arg Rh110-dPro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 357.8, ALogP 3.35, HBA 4, HBD 2, PSA 83.38, QED 0.88
Compound (SMILES): Cc1ccncc1N1CCN(C(=O)CCCc2cccc3ncccc23)[C@H](C)C1
InChIKey: ZHDVSKYRVJBJPB-LJQANCHMSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 388.51, ALogP 4, HBA 4, HBD 0, PSA 49.33, QED 0.66
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCNc1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1
InChIKey: UAAMNIQSVOHUSZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR measured by spectrophotometric method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 586.65, ALogP 3.17, HBA 10, HBD 5, PSA 183.94, QED 0.14
Compound (SMILES): CC(=O)O[C@@H]1C[C@H](NC(=O)c2ccccc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: GSUYLEUILULBTA-OONXLWFASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opiod receptor expressed in CHO-K1 cells assessed as increase in forskolin induced cAMP production measured after 30 mins by HitHunter luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 493.56, ALogP 4.01, HBA 7, HBD 1, PSA 111.91, QED 0.64
Compound (SMILES): Cc1ccc(-c2nc(=O)o[nH]2)c(-c2ccc([C@@H](C)N(CC3CC3)c3nc4c(C(=O)O)cccc4o3)cc2)c1
InChIKey: FWMIYMSIZWIVNI-QGZVFWFLSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Inhibition of chemR23 expressed in human CAL1 cells assessed as reduction in chemerin-induced chemotaxis incubated for 4 hrs by cell counting based CellTiter-Glo assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 510.55, ALogP 5.82, HBA 7, HBD 2, PSA 125.46, QED 0.27
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccc(C3CCOCC3)cc2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: XBWDNTKFQRRQJL-OAQYLSRUSA-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 = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 624.58, ALogP 4.97, HBA 5, HBD 1, PSA 104.22, QED 0.22
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccc(Cl)cc12
InChIKey: ZVQWWSRTRLSWBL-NSHDSACASA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 395.82, ALogP 4.46, HBA 4, HBD 3, PSA 65.63, QED 0.61
Compound (SMILES): Cl.Cl.O=C(Nc1ccc(O[C@@H]2CCNC2)c(-c2cccc(-c3nn[nH]n3)c2)c1)c1ccc(O[C@H]2CCNC2)c(-c2ccc3ccsc3c2)c1
InChIKey: ATQXLHLDQNXZAH-KKXMJGKMSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of protein interaction between beta-catenin (unknown origin)/BCL9 in HEK293 cells transfected with beta-catenin assessed as reduction in Wnt/beta-catenin transactivation incubated for 24 hrs by Wnt-responsive TOP-Flash luciferase reporter assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 643.77, ALogP 6.15, HBA 9, HBD 4, PSA 126.08, QED 0.15
Compound (SMILES): C=CCCCCCCCCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JYRPKBKOEFFERA-HAXDFEGKSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: Inhibition of Mycobacterium tuberculosis H37Rv FAAL28 Spectra expressed in Escherichia coli BL21(DE3) cells assessed as cleavage of MEsG by spectroscopic analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 512.59, ALogP 0.71, HBA 12, HBD 4, PSA 191.78, QED 0.21
Compound (SMILES): O=C(CCl)Nc1ccc2sc(C(=O)NCc3cccc(NC(=O)c4cccs4)c3)c(OCc3ccccc3)c2c1
InChIKey: CEWXICCLFQTXRG-UHFFFAOYSA-N
Target: Sentrin-specific protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC62
Assay: Inhibition of recombinant human SNEP2 (365 to 589 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 590.13, ALogP 6.9, HBA 6, HBD 3, PSA 96.53, QED 0.15
Compound (SMILES): Nc1ccc(-c2ccc(F)c(C(=O)Nc3c[nH]nc3C(=O)Nc3ccc(F)cc3)c2F)cn1
InChIKey: MAYMJSVYAVGKEU-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) using FAM-labeled peptide and ATP as substrate preincubated for 10 mins followed by substrate addition by mobility shift assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 452.4, ALogP 3.98, HBA 5, HBD 4, PSA 125.79, QED 0.36
Compound (SMILES): C=CC(=O)N1CCC=C(c2ccc(C(C)C(=O)Nc3cc(C4CC4)[nH]n3)cc2F)C1
InChIKey: HXKPNDMPSKRYFH-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 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 408.48, ALogP 3.97, HBA 3, HBD 2, PSA 78.09, QED 0.71
Compound (SMILES): Nc1ncc(-c2ccc3c(c2)CC[C@@H]3C(=O)O)cc1-c1ccc(Cl)cc1
InChIKey: GWSFVTDGWLQLIO-SFHVURJKSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant human GST-tagged MAP4K4 catalytic domain (1 to 328 residues) expressed in baculovirus expression system pre-incubated for 30 mins before Ser/Thr 07 peptide substrate and 10 uM ATP addition and further incubated for 90 mins by Z'-lyte assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 364.83, ALogP 4.77, HBA 3, HBD 2, PSA 76.21, QED 0.7
Compound (SMILES): CCCCCn1nc(C(=O)NC(C)(C)CO)cc1CC(C)(C)C
InChIKey: AJQROFJZGWHIMH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 323.48, ALogP 3.16, HBA 4, HBD 2, PSA 67.15, QED 0.72
Compound (SMILES): COc1ccc(N2CCOCC2)c2sc(NC(=O)N3CCC(F)CC3)nc12
InChIKey: BDQMFCOBESCDSN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-ZM241385 from A2A receptor in rat brain corpora striata incubated for 70 mins by liquid scintillation counting method
Measurement: Ki = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 394.47, ALogP 3.11, HBA 6, HBD 1, PSA 66.93, QED 0.87
Compound (SMILES): O=C(Nc1cccc(-c2nncn2C2CC2)c1)c1cc(-n2cnc(C3CC3)c2)ccn1
InChIKey: ZGCMQKWOUIMBEP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human recombinant ASK1 using MBP as substrate preincubated for 1 hr followed by reagent addition incubated for 40 mins by ATP-Glo kinase assay
Measurement: IC50 = 7.38 nM (pChEMBL 8.130000114440918)
Descriptors: MW 411.47, ALogP 3.99, HBA 7, HBD 1, PSA 90.52, QED 0.52
Compound (SMILES): Cc1cccc2c(-c3nc(N[C@H]4CCCNC4)ncc3F)c[nH]c12
InChIKey: FIBSRCUVZPVZGR-LBPRGKRZSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 325.39, ALogP 3.24, HBA 4, HBD 3, PSA 65.63, QED 0.69
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](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)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](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)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(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZBESYBJCRRZHKO-ZWYWDEOFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK-1R expressed in HEK293 cells assessed as stimulation of ERK phosphorylation incubated for 5 mins
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 5341.93
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2nc3c(N)cccn3c2=O)cc1
InChIKey: ACPLEKIVOXSKAG-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 325.37, ALogP 1.26, HBA 6, HBD 2, PSA 94.42, QED 0.75
Compound (SMILES): O=C(c1ccc(OCCCN2CCN(c3ccncc3)CC2)cc1)C1CC1
InChIKey: MHFUOIGTIQCKRH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human H1R expressed in Sf9 cell membranes co-expressing RGS4 measured after 60 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 365.48, ALogP 3.27, HBA 5, HBD 0, PSA 45.67, QED 0.53
Compound (SMILES): C[C@@H](Nc1c(Cl)cnc2ccc(-c3cnc(C(C)(C)O)nc3)cc12)c1cc(N)ccc1F
InChIKey: VTDKJYWNVKKUJD-CYBMUJFWSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of exogenous human TNFalpha in HEK-Blue-CD40L cells assessed as reduction in TNF-alpha-induced NFkappaB activation incubated for 18 hrs by quanti-blue based SEAP assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 451.93, ALogP 5.47, HBA 6, HBD 3, PSA 96.95, QED 0.35
Compound (SMILES): COc1cccc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cccnc6)nc45)nc23)c1
InChIKey: AWDCQQISBRFLGK-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 = 1 nM (pChEMBL 9)
Descriptors: MW 419.45, ALogP 4.63, HBA 6, HBD 2, PSA 105.26, QED 0.43
Compound (SMILES): N#Cc1cc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)ccc1O
InChIKey: RQJCTXCBKQJXOV-KRWDZBQOSA-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 478.48, ALogP 5.05, HBA 6, HBD 4, PSA 109.65, QED 0.33
Compound (SMILES): CCc1cnc(N[C@H]2CCCNC2)nc1-c1n[nH]c2cc(C#N)ccc12
InChIKey: GQMFXBDTIABAEJ-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 347.43, ALogP 2.62, HBA 6, HBD 3, PSA 102.31, QED 0.67
Compound (SMILES): COc1ccc([C@H](C)NC(=O)Cn2nnc3cc(C)ccc3c2=O)cc1
InChIKey: FNEAIYYXBKHWMI-ZDUSSCGKSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 352.39, ALogP 1.99, HBA 6, HBD 1, PSA 86.11, QED 0.76
Compound (SMILES): CC(C)C(=O)N1CCC(C[C@@H](c2nc3ccc(F)cc3n2C)N2C(=O)CN(c3ccc(Oc4ccc(F)cc4)cc3)C2=O)CC1
InChIKey: SAHREBQJKRLLGV-PMERELPUSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity against recombinant human FXR transfected in human HuH-7 cells co-transfected with FRE-luciferase assessed as reduction in CDCA-induced luciferase expression incubated for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 615.68, ALogP 6.44, HBA 6, HBD 0, PSA 87.98, QED 0.21
Compound (SMILES): CN(C)c1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccc(F)c6)cncc5[nH]4)c3n2)c1
InChIKey: FMEQEXAKKJQWLQ-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 = 1 nM (pChEMBL 9)
Descriptors: MW 450.48, ALogP 4.83, HBA 6, HBD 2, PSA 99.27, QED 0.4
Compound (SMILES): CC(C)N1CC[C@H](NC(=O)c2cc(-c3ccc(F)cc3F)on2)[C@@H](C(=O)NC2(c3ncccn3)CC2)C1
InChIKey: NBOHWLCEOZCLMI-ICSRJNTNSA-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 -40 mV holding potential by Q-patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.55, ALogP 3.04, HBA 7, HBD 2, PSA 113.25, QED 0.5
Compound (SMILES): CNC(=O)c1[nH]c(C)c2c1CCCCC2=O
InChIKey: PZYBAQLWKWXUON-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 bromo domain 1 (unknown origin) assessed as dissociation constant by ITC analysis
Measurement: Kd = 641 nM (pChEMBL 6.190000057220459)
Descriptors: MW 220.27, ALogP 1.59, HBA 2, HBD 2, PSA 61.96, QED 0.71
Compound (SMILES): O=C(NO)c1ccc(CN(CCCO)C(=O)Cc2ccccc2)cc1
InChIKey: LCYFFNHQBGUMMF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 342.4, ALogP 1.76, HBA 4, HBD 3, PSA 89.87, QED 0.5
Compound (SMILES): CC(C)(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5ccncc5[nH]4)c3c2)c1
InChIKey: BMCUWCAUBUKQQR-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 425.5, ALogP 4.94, HBA 5, HBD 3, PSA 112.24, QED 0.38