lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1[nH]cc(-c2ccccc2)c2nc(I)c(I)n12
InChIKey: LZFOGMDGDUQASE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) using peptide substrate in presence of [gamma33P]ATP by image analyser
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 463.02, ALogP 2.9, HBA 3, HBD 1, PSA 50.16, QED 0.57
Compound (SMILES): N#CC1=C(NCCC(=O)NCc2ccccc2)c2ccc(Sc3ccc(Br)cc3)c3cccc(c23)C1=O
InChIKey: KELPOPKCIJFUJK-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FAM-Bim peptide binding to human full-length N-terminal His6-tagged Bcl2 (2 to 206 residues) expressed in Escherichia coli S12 extract measured after 30 mins by fluorescence polarization assay
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 568.5, ALogP 6.48, HBA 5, HBD 2, PSA 81.99, QED 0.25
Compound (SMILES): OCc1ncccc1-c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: PSUOIOJISBKJMX-HNNXBMFYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 468.48, ALogP 4.36, HBA 6, HBD 4, PSA 98.75, QED 0.35
Compound (SMILES): O=C(COc1ccc(C(=O)c2cc(Cl)ccc2Br)cc1)Nc1cccc(C(=O)NC2CC2)c1
InChIKey: WAOADQGDTCODKC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG stably expressed in HEK293 cell membranes assessed as unlabelled dofetilide IC50 at 3 uM measured after 60 mins by microbeta liquid scintillation counting method (Rvb = 9.1 to 11.7 nM)
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 527.8, ALogP 5.24, HBA 4, HBD 2, PSA 84.5, QED 0.39
Compound (SMILES): O=C(Cc1ccc(Nc2ncnc3[nH]c(-c4ccsc4)cc23)cc1)Nc1cccc(F)c1
InChIKey: ITKPNZBMDQMGDB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human GST-tagged RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 60 mins followed by substrate addition by microfluidic assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 443.51, ALogP 5.75, HBA 5, HBD 3, PSA 82.7, QED 0.31
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCSC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@H]1CCC(=O)NC[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2C[C@H](F)CN2C(=O)[C@H](CC(=O)O)NC1=O)C(C)C
InChIKey: IRXDYTAYXMXTDJ-TWBRLWOTSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 1956.11
Compound (SMILES): O=C(Nc1cccc(CNC(=O)c2sc3ccccc3c2OCc2ccccc2)c1)c1ccc2ccccc2c1
InChIKey: OWZLTAIBUBSOQL-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of recombinant human SNEP1 (419 to 644 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 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 542.66, ALogP 7.82, HBA 4, HBD 2, PSA 67.43, QED 0.21
Compound (SMILES): COc1ccc2nn(CC(=O)N[C@@H](C)c3ccc(C)cc3)c(=O)n2c1
InChIKey: QEIATPJODRGNEO-ZDUSSCGKSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human 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 340.38, ALogP 1.69, HBA 6, HBD 1, PSA 77.63, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(Cn3cc(F)c(=O)[nH]c3=O)nn2)c(Cl)c1
InChIKey: DKUKGGDWNPMSII-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 400.78, ALogP -0.39, HBA 8, HBD 2, PSA 145.73, QED 0.61
Compound (SMILES): CCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1
InChIKey: KWVCUSRSWTXHMV-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 isoform 2 expressed in CHO-K1 cells over-expressing GNA14 assessed as stimulation of IP-1 accumulation incubated for 90 mins by IP-one assay
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 359.43, ALogP 5, HBA 2, HBD 1, PSA 57.61, QED 0.67
Compound (SMILES): Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CCOCC2)cc1)c1ccccc1
InChIKey: USEJDNIKJAVSOH-FJBFXRHMSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein PGC1alpha as coactivator incubated for 1 hr by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 459.59, ALogP 4.83, HBA 5, HBD 2, PSA 62.16, QED 0.43
Compound (SMILES): CCCCCn1nc(C(C)(C)C)cc1C(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: WXLZERCBQYUZSS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 371.57, ALogP 5.07, HBA 3, HBD 1, PSA 46.92, QED 0.71
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc2oc(=O)ccc2c1)S(=O)(=O)c1ccc(N)cc1
InChIKey: DLVWRVNLMLSWAC-RRPNLBNLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV1 protease measured assessed as hydrolysis of fluorogenic substrate by FRET assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 563.68, ALogP 3.42, HBA 7, HBD 3, PSA 142.94, QED 0.19
Compound (SMILES): N#C/N=C1/SCCN1Cc1ccc(-c2ccc(Cl)cc2)o1
InChIKey: FJHUFWMZVSAXKY-OBGWFSINSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U-937 cells derived PDE4B using [3H] cAMP as substrate measured after 30 mins
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 317.8, ALogP 3.99, HBA 4, HBD 0, PSA 52.53, QED 0.8
Compound (SMILES): c1nc2c(Nc3ccc(N4CCOCC4)cc3)nc(-c3ccc4cn[nH]c4c3)cc2[nH]1
InChIKey: YVLVNISRWNMKAN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated in presence of [gamma33P]ATP by image analyser
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 411.47, ALogP 4.08, HBA 6, HBD 3, PSA 94.75, QED 0.41
Compound (SMILES): c1ccc(-c2ccnc3ccc(-c4c[nH]c5ncccc45)cc23)cc1
InChIKey: NNCYMTQOQDJFRV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of N-terminal GST tagged human DYRK1A expressed in Sf21 cells incubated for 30 mins by ADP-Glo assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 321.38, ALogP 5.45, HBA 2, HBD 1, PSA 41.57, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)Nc1ccc(Br)cc1)C(=O)NCC(=O)O
InChIKey: LASJSIMHDHTROE-LBPRGKRZSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: FLIPR: HEK-Gα16 cells stably expressing the human FPR2 receptor was utilized. Cells were plated into 384-well poly-D-lysine coated plates at a density of 18,000 cells per well one day prior to use. The growth media was DMEM medium supplemented with 10% fetal bovine serum (FBS), 1% antibiotic-antimycotic, 50 μg/ml hygromycin, and 400 μg/ml geneticin. On the day of the experiment, the cells were washed twice with Hank's Balanced Salt Solution supplemented with 20 mM HEPES (HBSS/hepes buffer). The cells were then dye loaded with 2 μM Fluo-4 diluted in the HBSS/Hepes buffer and incubated at 37° C. for 40 minutes. Extracellular dye was removed by washing the cell plates four times prior to placing the plates in the FLIPR (Fluorometric Imaging Plate Reader, Molecular Devices). Ligands were diluted in HBSS/Hepes buffer and prepared in 384-well microplates. Data for Ca+2 responses were obtained in relative fluorescence units.
Measurement: EC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 386.25, ALogP 2.19, HBA 3, HBD 4, PSA 107.53, QED 0.58
Compound (SMILES): CCC(=O)c1cc(-c2ccc(S(N)(=O)=O)cc2)n(-c2ccc(Cl)cc2)n1
InChIKey: SDWVWLZFJVYPNF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at recombinant human nAChRalpha7 expressed in HEK293 Flip-In cells co-expressing RIC3 assessed as increase in intra cellular calcium level after 10 mins by fluorescence relative to control
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 389.86, ALogP 3.43, HBA 5, HBD 1, PSA 95.05, QED 0.68
Compound (SMILES): NC(=O)c1cc(Cl)c2ccc(-c3ccc(C(=O)N4CCNCC4)cc3)nn12
InChIKey: CXHGLEPFSZKWBR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin)
Measurement: IC50 = 340.29 nM (pChEMBL 6.46999979019165)
Descriptors: MW 383.84, ALogP 1.8, HBA 5, HBD 2, PSA 92.73, QED 0.72
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC1=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C)CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC3=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N2
InChIKey: WDVNVILFNRMATF-XMTLNCGUSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGI6
Assay: Inhibition of recombinant human SK3 expressed in HEK293T cells assessed as reduction in channel current with holding potential 0 mV and ramp voltage from -100 to 100 mV by whole cell patch clamp method
Measurement: EC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 3459.16
Compound (SMILES): Cc1ncn(C)c1-c1cn(-c2cccc(C(=O)Nc3cccc(OC(F)(F)F)c3)c2)nn1
InChIKey: XJSPAIOUXCLCDP-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 receptor expressed in HEK293 cells assessed as increase in IP1 to accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 442.4, ALogP 4.13, HBA 7, HBD 1, PSA 86.86, QED 0.5
Compound (SMILES): CN(C)c1cccc2c1ccn2S(=O)(=O)C1CCCCC1
InChIKey: QKVXCXPLARYCAT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor incubated for 1 hr by microbeta counting method
Measurement: Ki = 4886 nM (pChEMBL 5.309999942779541)
Descriptors: MW 306.43, ALogP 3.22, HBA 4, HBD 0, PSA 42.31, QED 0.87
Compound (SMILES): N[C@@H](c1ccccc1)[C@@H](O)CN(C1CCC1)S(=O)(=O)c1ccc2scnc2c1
InChIKey: RCSDMZMTLQPVDG-ICSRJNTNSA-N
Target: Signal peptide peptidase-like 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT8
Assay: Inhibition of human SPPL2a expressed in HEK293 cells cotransfected with Gal4 luciferase reporter plasmid and VP16-TNFalpha(1-76)-NTF incubated for 24 hrs by luciferase reporter gene assay based luminescence assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 417.56, ALogP 2.9, HBA 6, HBD 2, PSA 96.52, QED 0.62
Compound (SMILES): C/C(=N\NC(=S)NCCCCCC(=O)NO)c1ccc(Br)cc1
InChIKey: QKUDOSDKWKWTLE-WOJGMQOQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys(Ac)-AMC as substrate incubated for 60 mins by fluorimetric assay
Measurement: IC50 = 38.57 nM (pChEMBL 7.409999847412109)
Descriptors: MW 401.33, ALogP 2.7, HBA 4, HBD 4, PSA 85.75, QED 0.18
Compound (SMILES): Cc1cc(-c2c[nH]c3ncccc23)cc2c(-c3cccnc3)ccnc12
InChIKey: WCGVAQKYQAEAIH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of N-terminal GST tagged human DYRK1A expressed in Sf21 cells incubated for 30 mins by ADP-Glo assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 336.4, ALogP 5.15, HBA 3, HBD 1, PSA 54.46, QED 0.48
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](Cc1ccc2ccccc2c1)C(=O)N1CCC[C@H]1C(=O)O)C(C)C
InChIKey: KFEYETIRUSBSRO-CUZNLEPHSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75, Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by gamma counting based Cheng-Prusoff equation analysis
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1212.46
Compound (SMILES): c1ccc(-c2cnc3c4ncccc4nn3c2)cc1
InChIKey: SZDGQUQEBARNQO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A 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 246.27, ALogP 2.94, HBA 4, HBD 0, PSA 43.08, QED 0.52
Compound (SMILES): Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(=O)C(F)(F)F
InChIKey: WEWSDZYNEXMELN-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 427.37, ALogP 6.9, HBA 2, HBD 0, PSA 29.96, QED 0.26
Compound (SMILES): CC(C)NC(=O)c1n[nH]c2ccc(-c3cncc(CN4CCC(F)(F)CC4)c3)cc12
InChIKey: VWPTZVMBSFOJFR-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 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 413.47, ALogP 3.99, HBA 4, HBD 2, PSA 73.91, QED 0.66
Compound (SMILES): COC1CCN(C(=O)c2ccc(-c3ccc4c(Cl)cc(C(N)=O)n4n3)c(F)c2)CC1
InChIKey: BWEVAPYDOAENAP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin)
Measurement: IC50 = 114.09 nM (pChEMBL 6.940000057220459)
Descriptors: MW 430.87, ALogP 3.14, HBA 5, HBD 1, PSA 89.93, QED 0.69
Compound (SMILES): COc1ccc(N2CCOCC2)c2sc(NC(=O)N3CCCC(F)C3)nc12
InChIKey: KLQJTRVIMNGXNY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from recombinant human A2A receptor expressed in CHO-K1 cells incubated for 70 mins by liquid scintillation counting method
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 394.47, ALogP 3.11, HBA 6, HBD 1, PSA 66.93, QED 0.87
Compound (SMILES): CO[C@H]1CC[C@H](n2c([C@@H]3CCCC(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1
InChIKey: SKDNDJWEBPQKCS-CLHVYKLBSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His6-tagged human CBP bromodomain (1081 to 1197 residues) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by HTRF assay
Measurement: IC50 = 2.05 nM (pChEMBL 8.6899995803833)
Descriptors: MW 534.61, ALogP 6.97, HBA 6, HBD 0, PSA 73.39, QED 0.28
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1)c1ccc(F)c(Cl)c1
InChIKey: YOCNIZVRSCXOMW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) measured after 40 mins by ADP-Glo assay
Measurement: IC50 = 18950 nM (pChEMBL 4.71999979019165)
Descriptors: MW 605.96, ALogP 7.03, HBA 8, HBD 2, PSA 119.24, QED 0.18
Compound (SMILES): O=C(O)c1ccc(/C=N/c2nc[nH]n2)cc1
InChIKey: BNGRKYOXBJIQTM-VZUCSPMQSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: Inhibition of FAM-conjugated ssDNA binding to His-tagged wild type RAD52 (unknown origin) expressed in Rosetta2(DE3)/pLysS cells measured after 30 mins by fluorescence polarization assay
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 216.2, ALogP 1.25, HBA 4, HBD 2, PSA 91.23, QED 0.76
Compound (SMILES): CN1CCN(CCCCCOc2cccc(N3C(=O)S/C(=C\c4ccc(Oc5ccc(F)cc5)cc4)C3=O)c2)CC1
InChIKey: AZGCHXUFVSRHLA-SWKFRHMKSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Allosteric inhibition of IKKbeta (unknown origin) using 5FAM-GRHDSGLDSMK-NH2 as substrate pretreated for 10 mins followed measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 6060 nM (pChEMBL 5.21999979019165)
Descriptors: MW 575.71, ALogP 6.66, HBA 7, HBD 0, PSA 62.32, QED 0.19
Compound (SMILES): C[C@H](CCC(=O)OCCOCCOCCOCCN=[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: RAEBIEPJXFNBFB-IRJVCIBLSA-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 = 1010 nM (pChEMBL 6)
Descriptors: MW 855.99, ALogP 7.28, HBA 15, HBD 2, PSA 260.44, QED 0.02
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1[nH]c(-c2ccc(F)cc2)nc1C(N)=O
InChIKey: QEADHPNYEASZRQ-PKTZIBPZSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 6364 nM (pChEMBL 5.199999809265137)
Descriptors: MW 525.67, ALogP 4.52, HBA 5, HBD 3, PSA 121.18, QED 0.33
Compound (SMILES): N#Cc1cnc2c(N3CCCC3)cccc2c1N1CCN(c2ccccc2F)CC1
InChIKey: RXDSSMWBYHUOQJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Positive allosteric modulation of rat mGlu7 receptor expressed in HEK293 cells co-expressing Gai5 assessed as potentiation of L-AP4-induced calcium mobilization preincubated for 140 secs and treated with EC20 L-AP4 for 125 secs and followed by subsequent addition of EC80 L-AP4 by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.49, ALogP 4.17, HBA 5, HBD 0, PSA 46.4, QED 0.66
Compound (SMILES): O=C(/C=C/c1ccc(CN(C(=O)c2c(F)c(F)c(F)c(F)c2F)C2CC2)cc1)NO
InChIKey: RXLARBWYBWXJIF-VMPITWQZSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant full length human HDAC3 expressed in SF9 baculovirus using FAM- labelled acetylated peptide as substrate measured by Electrophoretic mobility shift assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 426.34, ALogP 3.71, HBA 3, HBD 2, PSA 69.64, QED 0.18
Compound (SMILES): CN(CCc1ccncc1)c1nc(C(=O)NCC2CC2)cc(N2CCOCC2)n1
InChIKey: QQLUBTNBYVKXDB-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 11481.54 nM (pChEMBL 4.940000057220459)
Descriptors: MW 396.5, ALogP 1.53, HBA 7, HBD 1, PSA 83.48, QED 0.72
Compound (SMILES): COc1cc(C(=O)N2CCCC2)cc2nc(NCc3cccc(Cl)c3)oc12
InChIKey: ILIPJDNEJWTEOK-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 385.85, ALogP 4.34, HBA 5, HBD 1, PSA 67.6, QED 0.71
Compound (SMILES): O=c1cc(-c2cc(O)c(O)c(O)c2)oc2ccccc12
InChIKey: YKIGTAPSUMVDNX-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of His-tagged N-terminal FTO (unknown origin)
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): CCCN(C)Cn1nc2n(CCC)c(=O)c3ccccc3n2c1=S
InChIKey: WIZPROBUTYPMHD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 345.47, ALogP 2.89, HBA 7, HBD 0, PSA 47.47, QED 0.64
Compound (SMILES): Cc1ncc(C#Cc2cccc(-c3nn(-c4nc(C(=O)O)cs4)c(CCC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)c2)s1
InChIKey: KBYWBAQOEXYKQU-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 647.78, ALogP 5.58, HBA 9, HBD 2, PSA 141.06, QED 0.2
Compound (SMILES): CCN(CC)C(=O)c1nc2ccccc2n1Cc1ccc(OC)nc1
InChIKey: XODVAYMQKQGNSK-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from human TSPO A147T mutant expressed in HEK293 cells after 90 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 338.41, ALogP 2.97, HBA 5, HBD 0, PSA 60.25, QED 0.69
Compound (SMILES): COc1cccc(N2CCN(C(=O)/C=C/c3ccc(O)c(OC)c3)CC2)c1
InChIKey: VUSXDYWHQVGKND-VQHVLOKHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 9910 nM (pChEMBL 5)
Descriptors: MW 368.43, ALogP 2.77, HBA 5, HBD 1, PSA 62.24, QED 0.82
Compound (SMILES): CS(=O)(=O)Nc1ccc(CNC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1
InChIKey: YJWLDLHESDRJSA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat assessed as inhibition of N-terminal biotinylated co-activator SRC1 recruitment measured after 60 mins by FRET assay
Measurement: IC50 = 936.8 nM (pChEMBL 6.03000020980835)
Descriptors: MW 548.37, ALogP 6.25, HBA 4, HBD 3, PSA 96.53, QED 0.33
Compound (SMILES): O=C(NO)c1ccc(COc2c(-c3ccccc3)c3ccccc3n(C3CCN(Cc4ccccc4)CC3)c2=O)cc1
InChIKey: WHNTVWPBGIYDTK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC6 expressed in baculovirus infected Sf9 cells using Z-(Ac)Lys-AMC as substrate measured after 90 mins by fluorescence assay
Measurement: IC50 = 870.4 nM (pChEMBL 6.059999942779541)
Descriptors: MW 559.67, ALogP 6.2, HBA 6, HBD 2, PSA 83.8, QED 0.17
Compound (SMILES): CC(=O)NCCNCc1ccc2c(c1)CN(c1cccc(-c3ccccc3)c1C)C2=O
InChIKey: HGNKCBVTAYCHJX-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 interaction (unknown origin) by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.52, ALogP 4.05, HBA 3, HBD 2, PSA 61.44, QED 0.57
Compound (SMILES): O=c1c(NCc2ccccn2)c(Nc2ccc(N3CCSCC3)cc2)c1=O
InChIKey: IQUGUGAWXKMBBV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG stably expressed in HEK293 cells by whole-cell manual patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.47, ALogP 2.59, HBA 7, HBD 2, PSA 74.33, QED 0.64
Compound (SMILES): C[N+]12CCC(CC1)N(C(=O)c1ccc(-c3cccc(C(F)(F)F)c3)o1)CC2
InChIKey: MMSMIUDAACOIIW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Partial agonist activity at human alpha7 nAChR expressed in Xenopus laevis oocytes at -60 mV holding potential by two electrode voltage-clamp assay
Measurement: EC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 379.4, ALogP 4.03, HBA 2, HBD 0, PSA 33.45, QED 0.74
Compound (SMILES): CNC(=O)c1nc(C)n2ccc(Nc3nccc(-n4cc(NCCN)cn4)n3)cc12
InChIKey: AKQRHHQZNGWIGS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin)
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 406.45, ALogP 1.09, HBA 10, HBD 4, PSA 140.08, QED 0.36
Compound (SMILES): O=C(Nc1c[nH]nc1C(=O)Nc1ccc(N2CCCCC2)nc1)c1cncc(OC2CCNCC2)c1
InChIKey: VKFHPYRECIPMDD-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 = 10 nM (pChEMBL 8)
Descriptors: MW 490.57, ALogP 2.83, HBA 8, HBD 4, PSA 137.16, QED 0.4
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3ccc(N)nc3)cc1N(c1ccc(Cl)cc1)C[C@@H]2C
InChIKey: SBRJLPKKZHHGCO-AWEZNQCLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His/FLAG-tagged BRD4 BD1 (unknown origin) using histone H4-TetraAcetylated-biotin peptide as substrate incubated for 20 mins by AlphaLISA assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 416.92, ALogP 5.13, HBA 6, HBD 1, PSA 72.86, QED 0.49
Compound (SMILES): C/C=C/C(=O)Nc1cccc(Nc2ncnc(Nc3ccc(C(=O)N4CCCCC4)cc3)n2)c1
InChIKey: XBSBFRLFLJCUJN-FARCUNLSSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 457.54, ALogP 4.5, HBA 7, HBD 3, PSA 112.14, QED 0.45
Compound (SMILES): O=C(NC1CCN(C(=O)c2cccnc2)CC1)NC12CC3CC(CC(C3)O1)C2
InChIKey: RINJHOBNEDFGKS-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 384.48, ALogP 2.29, HBA 4, HBD 2, PSA 83.56, QED 0.84
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(n3)N(C3CCCC3)C3(CC(=O)NC3=O)C4)cc2F)CC1
InChIKey: JHWGNERNOFJTIU-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human full-length N-terminal GST-fused CDK9 (1 to 372 residues)/His-tagged Cyclin-T1 (1 to 726 residues) expressed in baculovirus expression system using PEP as substrate incubated for 17 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 479.56, ALogP 2.2, HBA 8, HBD 2, PSA 93.7, QED 0.65
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)NC1CCN(c2ncnc3[nH]ncc23)CC1
InChIKey: VMEHBAUWUIJIRP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin) using lipid substrate measured after 40 mins by ADP-glo kinase assay
Measurement: IC50 = 7150 nM (pChEMBL 5.150000095367432)
Descriptors: MW 405.38, ALogP 3.16, HBA 5, HBD 3, PSA 98.83, QED 0.62
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccccc4)cc32)c(C)c1NC(=O)CBr
InChIKey: XCZKXWQNBNADHK-GEYIUBJWSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of human GRK5 using porcine brain tubulin as substrate incubated for 3 to 5 mins by [gamma32P]ATP based radiometric assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 521.42, ALogP 4.95, HBA 3, HBD 4, PSA 103.09, QED 0.27
Compound (SMILES): Cc1nnc2sc(C(=O)NC3Cc4ccccc4C3)c(N)c2c1C
InChIKey: LHKAZSFGJIWETM-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 338.44, ALogP 2.79, HBA 5, HBD 2, PSA 80.9, QED 0.75
Compound (SMILES): Cn1ccc2cc(S(=O)(=O)N[C@H]3CCN(CCCc4noc5ccccc45)C3)ccc21
InChIKey: MIDQPNSXCMMZSS-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from recombinant human 5HT2A receptor expressed in CHOK1 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 0.4467 nM (pChEMBL 9.350000381469727)
Descriptors: MW 438.55, ALogP 3.3, HBA 6, HBD 1, PSA 80.37, QED 0.48
Compound (SMILES): COc1cccc([C@@H]2CC(c3sc(-c4ccccc4)nc3C)=NN2c2ccc(S(C)(=O)=O)cc2)c1OC
InChIKey: ABKNIHGPAJUXHY-DEOSSOPVSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of Ovine COX-1 assessed as decrease in prostaglandin production using arachidonic acid as substrate pretreated for 15 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 533.68, ALogP 5.89, HBA 8, HBD 0, PSA 81.09, QED 0.29
Compound (SMILES): Cc1ccc2oc(CNC(=O)C3(CC(=O)O)Cc4ccccc4C3)cc2c1
InChIKey: TXZWMIMYBJEFEK-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit ACE using Abz-FRK(DNP)-P as substrate measured for every 30 sec for 5 mins by UV-fluorescence based assay
Measurement: Ki > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 363.41, ALogP 3.62, HBA 3, HBD 2, PSA 79.54, QED 0.73
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)Cc1cccc2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: FWYFNEHNSQFPHN-VABKMULXSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of recombinant human N-terminal His6-tagged NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL using GPKRIA peptide and SAM as substrate pre-incubated for 10 mins in presence of SAM followed by substrate addition by SAHH coupled fluorescence assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 539.63, ALogP 0.82, HBA 6, HBD 5, PSA 184.92, QED 0.22
Compound (SMILES): CCN(CC)C/C=C/C(=O)N1CC=C(c2ccc([C@H](C)C(=O)Nc3cc(C4CC4)[nH]n3)cc2)CC1
InChIKey: NFYBILFYIVKJHJ-YJJPMGAVSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Binding affinity to DNA-tagged CDK-12 expressed in HEK293 cells (unknown origin) by qPCR analysis
Measurement: Kd < 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 475.64, ALogP 4.54, HBA 4, HBD 2, PSA 81.33, QED 0.49
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc2ccccc2[nH]1)c1ccc(C(F)(F)F)cc1
InChIKey: YDOSDEICHVNZDW-UNRNKIOXSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of estrogen receptor degradation in human MCF7 cells
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 461.48, ALogP 7.65, HBA 1, HBD 2, PSA 53.09, QED 0.23
Compound (SMILES): C#CCSc1nc(NNC(N)=S)c(C#N)c(-c2cccs2)n1
InChIKey: JXKWZYDYSCQZPS-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) (157 to 852 residues) expressed in Escherichia coli BL21(DE) cells using H3K4me2 as substrate by horseradish peroxidase-coupled amplex red reagent-based fluorometric assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 346.47, ALogP 1.96, HBA 7, HBD 3, PSA 99.65, QED 0.25
Compound (SMILES): COc1cccc2cc[n+](-c3ccccc3C#N)cc12.[Br-]
InChIKey: HMXLPKFDTVSQCR-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) preincubated for 30 mins followed by substrate addition acetylthiocholineiodide measured after 40 mins by Ellman's method
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 261.3, ALogP 3, HBA 2, HBD 0, PSA 36.9, QED 0.66
Compound (SMILES): COc1ccc2[nH]cc(CCCN3CCN(C(=O)CN4CCN(C(=O)c5cccc(Br)c5)CC4)CC3)c2c1
InChIKey: QCZCBTITWOLDMS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human plasma AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 582.54, ALogP 3.47, HBA 5, HBD 1, PSA 72.12, QED 0.44
Compound (SMILES): CC(C)C(=O)c1c(Cc2cccc(/N=N/c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c4c3O)c2)nn2ccccc12
InChIKey: DDUSPQQMFMSMNK-NVQSTNCTSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Binding affinity to recombinant biotinylated human MIF expressed in Escherichia coli BL21 DE3 by surface plasmon resonance assay
Measurement: Kd = 6860 nM (pChEMBL 5.159999847412109)
Descriptors: MW 623.67, ALogP 5.11, HBA 11, HBD 4, PSA 214.08, QED 0.08
Compound (SMILES): COc1ccc(-n2cc(-c3ccc(C(=O)O)cc3)c3cc(-c4ccc(C(=O)O)cc4)cnc32)cc1
InChIKey: KXCGHRXTXUKKFJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant SHP2 (262 to 532 amino acids) (unknown origin) incubated for 1 hr using 10 uM DiFMUP by DiFMUP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.48, ALogP 5.76, HBA 5, HBD 2, PSA 101.65, QED 0.33
Compound (SMILES): Fc1cc(F)cc(CNc2ccc3[nH]nc(/C=C/c4ccccn4)c3c2)c1
InChIKey: QNTSEJJXGJAWBN-GQCTYLIASA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA (unknown origin) using Tyr1 peptide as substrate in presence of ATP measured after 2 hrs by FRET-based Z-Lyte kinase assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 362.38, ALogP 5.02, HBA 3, HBD 2, PSA 53.6, QED 0.52
Compound (SMILES): c1ccc(-c2c3c(nn2C2CC2)CCNCC3)cc1
InChIKey: JXRCFWUSGNDEEG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-ketanserin from human 5-HT2C receptor by competitive radioligand binding assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 253.35, ALogP 2.57, HBA 3, HBD 1, PSA 29.85, QED 0.89
Compound (SMILES): COc1ccc(-c2nn(C)c3c2C(C2CCCCC2)N(c2ccc(-c4ccon4)cc2)C3=O)cc1
InChIKey: UGOXMOZNMBXYGP-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 468.56, ALogP 6.03, HBA 6, HBD 0, PSA 73.39, QED 0.36
Compound (SMILES): Cc1ccn2c(-c3cc[nH]n3)c(C)nc2c1
InChIKey: ZNRUSTFXUSPVPD-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of recombinant wild-type human COMT expressed in Escherichia coli BL21 using 4-nitrocatechol-Alexa488 as substrate in presence of cofactor SAM preincubated for 1 min followed by substrate addition and measured every 60 sec up to 180 times by fluorescence based microtiter plate reader analysis
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 212.26, ALogP 2.34, HBA 3, HBD 1, PSA 45.98, QED 0.67
Compound (SMILES): CCC(=O)Nc1nc2ccc(-c3ccc4ncn(CCN5CCOCC5)c(=O)c4c3)cc2[nH]1
InChIKey: WKBADCPZJIWSRC-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) incubated for 1 hrs by HTRF assay
Measurement: IC50 = 21.94 nM (pChEMBL 7.659999847412109)
Descriptors: MW 446.51, ALogP 2.62, HBA 7, HBD 2, PSA 105.14, QED 0.47
Compound (SMILES): CC(C)c1ccc(NC(=O)OCC2CCCN(C3Cc4ccccc4C3)C2)cc1
InChIKey: UOOJEAOFHZRSSH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus-infected BTI-TN-5B1-4 cells assessed as inhibition of H2O2 production using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red reagent based fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.54, ALogP 5.24, HBA 3, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): C[C@H](Oc1cc2cc(F)cc(F)c2nc1N)c1cc(C(=O)O)ccc1-n1cccn1
InChIKey: WIRFNJLFYJBESX-NSHDSACASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG by dofetilide fluorescence polarization binding assay
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 410.38, ALogP 4.12, HBA 6, HBD 2, PSA 103.26, QED 0.51
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc4ccc(S(C)(=O)=O)cc4n3)C2)cc1
InChIKey: PWFBWQNBRPTGSB-LJQANCHMSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (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 = 10000 nM (pChEMBL 5)
Descriptors: MW 481.58, ALogP 3.1, HBA 7, HBD 2, PSA 121.36, QED 0.55
Compound (SMILES): C[C@@H]1Cc2c(ccc3[nH]ccc23)[C@@H](c2ccc(NC3CN(CCCF)C3)cn2)N1CC(F)(F)F
InChIKey: UIHRVYXBYSWELG-GYCJOSAFSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ER-alpha level incubated for 18 to 24 hrs by Alexa fluor 488/Hoechst staining based immunofluorescence imaging analysis
Measurement: IC50 = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 475.53, ALogP 4.92, HBA 4, HBD 2, PSA 47.19, QED 0.48
Compound (SMILES): O=C(O)C[C@@H]1CCCN(c2ccc(C(=O)NC3C4CC5CC3CC(O)(C5)C4)c(OCc3ccccc3)n2)C1
InChIKey: WTBXQRJUHLAVEH-VUAFMHOISA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 519.64, ALogP 4.02, HBA 6, HBD 3, PSA 111.99, QED 0.48
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)Nc1cccc2[nH]c(=O)ccc12
InChIKey: PYLLPUBJKHONBL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK cells assessed as inhibition of 10 nM capsaicin-induced calcium uptake by FLIPR assay
Measurement: IC50 = 1.71 nM (pChEMBL 8.770000457763672)
Descriptors: MW 461.83, ALogP 4.71, HBA 4, HBD 3, PSA 91.81, QED 0.41
Compound (SMILES): COc1cccc(C(C(=O)NS(=O)(=O)c2ccccc2Cl)N2CCc3c2cccc3N(CC(=O)O)S(=O)(=O)c2c(C)cc(C)cc2C)c1
InChIKey: SMSUSVHAPUZPEJ-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 712.25, ALogP 5.16, HBA 8, HBD 2, PSA 150.39, QED 0.22
Compound (SMILES): Cc1nc(CN(C)[C@H]2CCCc3cccnc32)cc(NCCCN2CCOCC2)n1
InChIKey: BKIKXFUYXLJCAG-NRFANRHFSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human HPBALL cells assessed as inhibition of APC-conjugate clone 12G5 antibody signal incubated for 3 hrs by flow cytometric analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 410.57, ALogP 2.82, HBA 7, HBD 1, PSA 66.41, QED 0.67
Compound (SMILES): N[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CNC(=O)c4ccccc4-c4c5ccc(=O)cc-5oc5cc(O)ccc45)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2N)O[C@H](CO)[C@H]1O
InChIKey: DPZOYCXOFCVGNO-NBWXLOLZSA-N
Target: Gap junction alpha-1 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P17302
Assay: Inhibition of human Cx43 expressed in Escherichia coli LB2003 cells in medium containing 8 mM K+ and 10 uM IPTG by measuring cell growth after 18 hrs by plate reader
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 798.8, ALogP -3.24, HBA 18, HBD 12, PSA 336.13, QED 0.07
Compound (SMILES): COc1ccc2ncc(F)c(CC[C@]3(O)CC[C@@H](NCc4ccc5c(c4)OCCO5)CC3)c2n1
InChIKey: UYMDIJRCZKBEMY-SKUGRUHMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 467.54, ALogP 3.94, HBA 7, HBD 2, PSA 85.73, QED 0.54
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)N1CC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: VKJNTHYUZPHISE-LCQMPJFHSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75, Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by gamma counting based Cheng-Prusoff equation analysis
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1051.26
Compound (SMILES): Cc1ccsc1C(=CCCN(C)C(CCN)C(=O)NCc1ccc(Cl)cc1)c1sccc1C
InChIKey: BSSIARMOAYIHEQ-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 35 mins by liquid scintillation method
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 502.15, ALogP 5.87, HBA 5, HBD 2, PSA 58.36, QED 0.35
Compound (SMILES): O=C1/C(=C/c2ccccc2Cl)Cc2ccc(O)cc21
InChIKey: LMLNHLOKBVWJBD-XYOKQWHBSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase preincubated for 10 mins followed by 4-MUO addition and measured at 60 sec interval for 40 mins by multi plate micro plate reader
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 270.72, ALogP 3.87, HBA 2, HBD 1, PSA 37.3, QED 0.8
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ccc(C(=O)N(C)C)cn2)c1OC
InChIKey: QWYHQNIOFBKVSH-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain (unknown origin) by HTRF assay
Measurement: IC50 < 0.25 nM (pChEMBL 9.60200023651123)
Descriptors: MW 489.54, ALogP 2.7, HBA 8, HBD 3, PSA 138.44, QED 0.44
Compound (SMILES): Cc1ccc(/N=N/c2cc3ccccc3c(C(=O)O)c2O)cc1S(N)(=O)=O
InChIKey: MEXWAINOUJPIFW-QZQOTICOSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of recombinant human N-terminal Met and 6-His-tagged Glyoxalase-1 (Ala2 to Met184 residues) using glutathione and methylglyoxal as substrates preincubated for 15 mins followed by enzyme addition by double beam UV-vis spectrophotometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.4, ALogP 3.61, HBA 6, HBD 3, PSA 142.41, QED 0.59
Compound (SMILES): COc1cc(OC(F)(F)F)ccc1Oc1ccc(C(F)(F)F)c(Cl)c1C(=O)Nc1ccnc(C(N)=O)c1
InChIKey: MZFPFIYPOLSPLP-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 expressed in HEK cells applied electrical stimulus 10 Hz for 10 seconds measuring relaxation to the resting state followed by post stimulation by E-VIPR Assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 549.81, ALogP 5.8, HBA 6, HBD 2, PSA 112.77, QED 0.36
Compound (SMILES): O=C(Nc1c[nH]nc1C(=O)Nc1ccc(N2CCC(F)(F)C2)nc1)c1cncc(OC2CCNCC2)c1
InChIKey: QHSLNROXYOMVCC-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 = 10 nM (pChEMBL 8)
Descriptors: MW 512.52, ALogP 2.68, HBA 8, HBD 4, PSA 137.16, QED 0.38
Compound (SMILES): COc1ccccc1N1CCN(CCCCCn2cc(CCCC(=O)O)c3ccccc32)CC1
InChIKey: COCNNTPCKDDPMD-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human alpha1A receptor transfected in HEK293 cells co-transfected with Galpha16 assessed as reduction in intracellular calcium release incubated for 40 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 463.62, ALogP 5.05, HBA 5, HBD 1, PSA 57.94, QED 0.38