lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1c(N)n(-c2cccc3[nH]ccc23)c2nc3ccccc3nc12
InChIKey: JCGKZJLURBMTHY-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of N-terminal human recombinant PKMYT1 (76 to 362 residues) expressed in Escherichia coli (DE3) RIL preincubated with compound for 15 mins in presence of ATP followed by 1 hr incubation by ADP-glo luminescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 342.36, ALogP 2.74, HBA 5, HBD 3, PSA 115.61, QED 0.46
Compound (SMILES): O=C(NCCC1CCN(Cc2cccc([N+](=O)[O-])c2)CC1)c1ccc2c(c1)[nH]c1c(NC(=O)C3CC3)nccc12
InChIKey: SZEYJFPVSODSOC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 540.62, ALogP 5, HBA 6, HBD 3, PSA 133.26, QED 0.2
Compound (SMILES): O=C(O)c1nc(Cc2ccc(O)cc2)[nH]c(=O)c1O
InChIKey: MABDOWAHZYTMEF-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of human cytomegalovirus pHAR-UL89C expressed in Escherichia coli Rosette using Digoxigenin-labeled 5'-taatcgccttgcagcacatccccattcgccagctggcgtaatagcgaagaggcccgca ssDNA as substrate preincubated for 15 mins followed by substrate addition for 30 mins by plate reader assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 262.22, ALogP 0.47, HBA 5, HBD 4, PSA 123.51, QED 0.64
Compound (SMILES): CCN(c1cc(-c2ccc(NC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: CDVTZOWUGGSAKH-FAIXQHPJSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using H3-derivede peptide (21 to 44) as substrate incubated for 60 min in presence of SAM by MTase-Glo assay
Measurement: IC50 = 16130 nM (pChEMBL 4.789999961853027)
Descriptors: MW 871.51, ALogP 9.04, HBA 10, HBD 3, PSA 146.6, QED 0.12
Compound (SMILES): CCn1cc(Nc2ncc3cnn(-c4ccc(OC)cc4)c3n2)cn1
InChIKey: LHYZZHZFRQDMNW-UHFFFAOYSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 (unknown origin)
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 335.37, ALogP 2.78, HBA 8, HBD 1, PSA 82.68, QED 0.6
Compound (SMILES): COCCNC(=O)CNc1ncc2c(Br)nn(-c3ccc4ncccc4c3)c2n1
InChIKey: GLGRHNQCUGPWAB-UHFFFAOYSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 456.3, ALogP 2.3, HBA 8, HBD 2, PSA 106.85, QED 0.41
Compound (SMILES): CNC1(C)CCN(c2nc3[nH]nc(-c4cccc(Cl)c4Cl)c3c(=O)[nH]2)CC1
InChIKey: NOTMEBMTKUWPCV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of N-terminal his6-tagged wild type recombinant human SHP2 (1 to 597 residues) expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 6,8-difluoro-4-methylumbelliferyl phosphate as substrate pretreated for 30 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 407.31, ALogP 3.2, HBA 5, HBD 3, PSA 89.7, QED 0.62
Compound (SMILES): Clc1ccc(Cl)c(-n2ccc3ncccc32)n1
InChIKey: YQQCAYWGDWKWKE-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibition of full-length N-terminal His-TEV-tagged inactive form of MSK1 (2 to 802 residues) (unknown origin) expressed in HEK293 cells using FAM-PSKPAATRKRRWSAPESR-NH2 as substrate preincubated for 1 hr followed by activation with ERK2 and substrate addition measured after 2 hrs by microfluidic chip based electrophoresis
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 264.12, ALogP 3.73, HBA 3, HBD 0, PSA 30.71, QED 0.63
Compound (SMILES): Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CN1CCN(C(C)(C)C)CC1=O
InChIKey: UGPYJNCVAAQAAM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 433.56, ALogP 3.37, HBA 7, HBD 1, PSA 79.18, QED 0.66
Compound (SMILES): CCCc1nc(C2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: ZXSMPMBRIFHYNK-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Inhibition of biotinylated human RAGE/amyloid beta interaction incubated for 120 mins by ELISA assay
Measurement: IC50 = 12490 nM (pChEMBL 4.900000095367432)
Descriptors: MW 592.19, ALogP 8.83, HBA 5, HBD 1, PSA 69.87, QED 0.16
Compound (SMILES): C[C@H](NC(=O)c1c(CCc2ccc(F)cc2)sc2c1COCC2)c1ccc(C(=O)O)cc1
InChIKey: DLXGYIHRKNZSHF-HNNXBMFYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in CHO/Galpha16 cells preincubated for 15 mins followed by PGE2 addition by calcium flux assay
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 453.54, ALogP 4.93, HBA 4, HBD 2, PSA 75.63, QED 0.53
Compound (SMILES): Cc1cc(O)ccc1-n1c(N)c(C(N)=O)c2nc3ccccc3nc21
InChIKey: MWPJIDTVHPDPQX-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of N-terminal human recombinant PKMYT1 (76 to 362 residues) expressed in Escherichia coli (DE3) RIL preincubated with compound for 15 mins in presence of ATP followed by 1 hr incubation by ADP-glo luminescence assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 333.35, ALogP 2.27, HBA 6, HBD 3, PSA 120.05, QED 0.52
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cc(-c2ccc(F)nc2F)c[nH]1
InChIKey: INQHPSZNWXCBFL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel in HEK293 cells at 0.3 to 30 uM by whole-cell patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 357.4, ALogP 4.05, HBA 2, HBD 2, PSA 57.78, QED 0.81
Compound (SMILES): Nc1ccc2ncnc(Nc3ccc4[nH]cc(Br)c4c3)c2c1
InChIKey: SNGCEWRXFPWQJY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (14 to 721 residues) (unknown origin) by western blot analysis
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 354.21, ALogP 4.2, HBA 4, HBD 3, PSA 79.62, QED 0.47
Compound (SMILES): CCN(Cc1ccc(C(=O)NO)cc1)C(=O)c1cc(C(C)C)c(O)cc1O
InChIKey: QXXUJIMVCLZDDR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of His-tagged N-terminal recombinant HSP90alpha (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 4 hrs by fluorescence polarization based microplate reader assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 372.42, ALogP 3, HBA 5, HBD 4, PSA 110.1, QED 0.46
Compound (SMILES): FC(F)(F)c1cccc(N[C@H]2CC[C@@H](Nc3ccc4nnc(Cl)n4n3)CC2)c1
InChIKey: DBPSXHAMJLQVIM-BETUJISGSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of human MALT1 assessed as cleavage of substrate using fluorescent labeled Ac-LRSR-Rh110 peptide as substrate incubated for 30 mins followed by substrate addition and measured after 3 to 4 hrs by FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 410.83, ALogP 4.63, HBA 6, HBD 2, PSA 67.14, QED 0.66
Compound (SMILES): O=C(CCc1ccc(O)c(O)c1)N1CCN(S(=O)(=O)c2cccc3cnccc23)CC1
InChIKey: GZEMLAZBOLUGFV-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK-peptide as substrate incubated for 30 mins in presence of [gamma-33P]-ATP
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 441.51, ALogP 2.11, HBA 6, HBD 2, PSA 111.04, QED 0.59
Compound (SMILES): CCCCc1nc(O)c(C(=O)N2CC[C@H](c3ccccc3)C2)c(O)c1N1CCCc2ccccc21
InChIKey: SRXDNFJTYRBVHW-QFIPXVFZSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293 cells assessed as compound stimulated inhibition of forskolin stimulated cAMP production incubated for 30 mins and measured by fluorescence based assay
Measurement: EC50 > 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 471.6, ALogP 5.55, HBA 5, HBD 2, PSA 76.9, QED 0.49
Compound (SMILES): O=C(N1CCCC1)C1(c2ccccc2)CC1
InChIKey: ROYIWLBHKRZKKJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin)
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 215.3, ALogP 2.34, HBA 1, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CC1(C)COc2cc(F)c(F)cc2C1O
InChIKey: GQRAZMSMUXWGJS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as a substrate and measured for 125 sec by DTNB based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 214.21, ALogP 2.42, HBA 2, HBD 1, PSA 29.46, QED 0.72
Compound (SMILES): CCOCCCNC(CO)c1cc(Br)c(N)c(C#N)c1.Cl
InChIKey: FDISIASIGHYSLQ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at beta2 adrenoceptor (unknown origin) expressed in HEK293 cells assessed as cAMP accumulation incubated for 60 mins by microplate reader analysis
Measurement: EC50 = 440.2 nM (pChEMBL 6.360000133514404)
Descriptors: MW 342.24, ALogP 1.95, HBA 5, HBD 3, PSA 91.3, QED 0.5
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(/C=C/c3cc(OC)cc(OC)c3/C=C/[N+](=O)[O-])cc2)cc1
InChIKey: GSQGBSXKSCONPO-JMAUVIMASA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-treated C57BL/6 mouse bone marrow-derived macrophages assessed as reduction in IL-1beta secretion preincubated for 3 hrs with LPS and for 30 mins with compound prior to nigericin addition and measured after 30 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.49, ALogP 5.38, HBA 6, HBD 1, PSA 99.93, QED 0.26
Compound (SMILES): COc1ccc(C(=O)N(C)c2cccc3ccc(NS(=O)(=O)c4cc(-c5cccc(C(=O)N(C)C)c5)ccc4OC)cc23)cc1
InChIKey: UWAXEEBSTWFJEU-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at OX1R (unknown origin) expressed in CHO cells by cell-based calcium assay
Measurement: EC50 = 654 nM (pChEMBL 6.179999828338623)
Descriptors: MW 623.73, ALogP 6.3, HBA 6, HBD 1, PSA 105.25, QED 0.21
Compound (SMILES): Cc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1Nc1ccc2c(c1)NC(=O)C(F)(F)O2
InChIKey: HVLJIZBQOBSBKA-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/JAK3 in human primary T-cells assessed as reduction of IL-2 stimulated STAT5 phosphorylation preincubated for 1 hr followed by IL-2 stimulation for 15 mins by FACS method
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 462.44, ALogP 2.84, HBA 8, HBD 4, PSA 148.33, QED 0.45
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nccnc21
InChIKey: AMSYYFVSGWPACL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 297.32, ALogP 1.42, HBA 6, HBD 3, PSA 120.05, QED 0.66
Compound (SMILES): CCCN1CCN(c2cccc(C3CCCCN3C(=O)OCc3ccccc3)c2)CC1
InChIKey: CRUMZXXYFKNNBD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 421.59, ALogP 5.08, HBA 4, HBD 0, PSA 36.02, QED 0.65
Compound (SMILES): CCCOc1cc(Oc2ccccc2)ccc1COc1c(Cl)cc(C2NC(=O)NC(C)=C2C(=O)OCC)cc1OC
InChIKey: SORUIEMTFHZCJJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at 6His-tagged human RORC LBD (262 to 507 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as inhibition of N-terminal biotinylated SRC1-4 derived QKPTSGPQTPQAQQKSLLQQLLTE coactivator peptide by luminescence based AlphaScreen analysis
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 581.07, ALogP 6.7, HBA 7, HBD 2, PSA 104.35, QED 0.23
Compound (SMILES): CCN1CCN(C(=O)c2cc3ccc(Oc4cnc(-c5nc(-c6ccc(C(F)(F)F)cc6)no5)cn4)cc3n2C)CC1
InChIKey: NVEVZABJQGHBJA-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 in human HEK293T cells assessed as inhibition of IL-6 stimulated STAT3 phosphorylation by dual-luciferase reporter assay
Measurement: IC50 = 1110.5 nM (pChEMBL 5.949999809265137)
Descriptors: MW 577.57, ALogP 5.27, HBA 9, HBD 0, PSA 102.41, QED 0.27
Compound (SMILES): O=C(NCc1ccco1)C1CN(C(=O)c2cc(=O)[nH]c(=O)[nH]2)CCN1.O=C(O)C(F)(F)F
InChIKey: BZOGAABBRAAQQF-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as fluorescent substrate preincubated for 10 mins followed by substrate addition and measured every 10 sec for 10 mins by FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 347.33, ALogP -1.61, HBA 6, HBD 4, PSA 140.3, QED 0.52
Compound (SMILES): Fc1cc(Cl)ccc1N1CCN(Cc2ccn3c(CC4CC4)nnc3c2C(F)(F)F)CC1
InChIKey: KONITDZDOWUETL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of mGlu2 receptor (unknown origin) expressed in human Flp-In-T-REx-293 cells in presence of L-glutamate by luciferase based GloSensor cAMP Assay
Measurement: EC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 467.9, ALogP 4.82, HBA 5, HBD 0, PSA 36.67, QED 0.5
Compound (SMILES): CC(C)[C@@H]1CC[C@]2(C(=O)NCC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(=O)C6CCC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: FFHZTARGDASGGV-XTFSICLTSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at FXR (unknown origin) expressed in HEK293T cells cotransfected with pCMV-Script-hFXR/pGL4.11-hSHP-Luciferase incubated for 24 hrs in presence of GW4064 by Steady-glo luciferase assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 597.88, ALogP 7.64, HBA 4, HBD 2, PSA 92.7, QED 0.31
Compound (SMILES): COc1cc2c(Nc3ccc(C(=O)/C=C/c4nc(C)c(C)nc4C)cc3)ncnc2c(OC)c1OC
InChIKey: UZXQWOTYFRAWSY-VAWYXSNFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) by Ellman's method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 485.54, ALogP 5.01, HBA 9, HBD 1, PSA 108.35, QED 0.27
Compound (SMILES): COc1cc2c(Oc3ccc(Nc4nn(C)cc4C(=O)NC4CCCCC4)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: IWCJSZNTVTVXGA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant AXL (unknown origin) using poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 630.76, ALogP 6.97, HBA 9, HBD 2, PSA 102.77, QED 0.16
Compound (SMILES): Cc1cc(C(F)(F)F)cc(N2C(=O)OC[C@H]2C(=O)N(C)c2ccc(F)c(C)c2F)n1
InChIKey: LWMDMDVKPZLGIF-AWEZNQCLSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of recombinant human full length DNA polymerase theta using DNA substrate measured after 1 hrs in presence of dNTPs by plate reader assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 429.35, ALogP 3.98, HBA 4, HBD 0, PSA 62.74, QED 0.69
Compound (SMILES): O=C(N[C@@H](c1ccccc1)c1cccc(OCc2nc(C(=O)OCCCCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)co2)c1)O[C@H]1CN2CCC1CC2
InChIKey: UTMUSTVNAHXQQF-XFKJAIHHSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-methylscopolamine from human muscarinic M3 receptor expressed in CHO-K1 cell membrane measured after 2 hr by Cheng-prusoff equation analysis
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 751.84, ALogP 4.97, HBA 12, HBD 5, PSA 188.48, QED 0.07
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: SSLCRKKXKYDFFQ-QMSTXTSYSA-N
Target: Melanoma-associated antigen 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43358
Assay: Inhibition of Eu-W1024 streptavidin-labeled MAGEA4 (unknown origin) expressed in Escherichia coli BL21-(DE3) incubated for 30 to 60 mins by LANCE TR-FRET assay
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 1355.54
Compound (SMILES): N#Cc1ccc(Oc2ccc3nc(OCC(=O)N4CCNCC4)ccc3c2)cc1
InChIKey: LMNYHRDZECODIV-UHFFFAOYSA-N
Target: Sodium channel protein type 7 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q01118
Assay: Inhibition of recombinant human Nav 1.7 expressed in HEK293F cells incubated for 3 mins by FRET based membrane potential assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 388.43, ALogP 2.71, HBA 6, HBD 1, PSA 87.48, QED 0.72
Compound (SMILES): Cl.Fc1ccc2[nH]c3c(c2c1)CCNC3C1CCOCC1
InChIKey: JVEKXUPRKHKMOR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 274.34, ALogP 2.92, HBA 2, HBD 2, PSA 37.05, QED 0.84
Compound (SMILES): Cn1ncc2c(-c3ccccc3)cc(NNC(=O)Nc3cc(Cl)nc(Cl)c3)nc21
InChIKey: JEJQIFICJWTBCT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to S1PR2 (unknown origin) by SPR assay
Measurement: Kd = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 428.28, ALogP 4.49, HBA 6, HBD 3, PSA 96.76, QED 0.33
Compound (SMILES): N#Cc1ncccc1N1CCCCC1
InChIKey: IUXFRKMLWJPBRT-UHFFFAOYSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to 15N-labeled recombinant human PBRM1 BD2 transfected in Escherichia coli BL21 (DE3) assessed as 1H/13N chemical shift perturbation by measuring dissociation constant by NMR titration analysis
Measurement: Kd > 2000000 nM (pChEMBL 2.6989998817443848)
Descriptors: MW 187.25, ALogP 1.94, HBA 3, HBD 0, PSA 39.92, QED 0.67
Compound (SMILES): COc1cc(C(=O)NO)ccc1CN(C(C)C)S(=O)(=O)c1cc(F)c(F)c(F)c1F
InChIKey: ZETAQQWYUSODQX-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length human recombinant HDAC3 expressed in Sf9 baculovirus system using FAM-labeled acetylated peptide as substrate by measuring fluorescence intensity by EMSA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 450.41, ALogP 2.97, HBA 5, HBD 2, PSA 95.94, QED 0.22
Compound (SMILES): Cc1cnc(N2C[C@@H](C)O[C@@H](C)C2)cc1NC(=O)c1cccc(-c2cnn(C)c2)n1
InChIKey: MDHMXWJWNZSMEC-IYBDPMFKSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST20 tagged truncated LRRK2 G2019S mutant assessed as substrate phosphorylation preincubated for 15 mins followed by substrate addition and measured after 90 mins using fluorescein-labeled LRRK2tide as substrate in presence of ATP by TR-FRET based Lanthascreen kinase activity assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 406.49, ALogP 3.05, HBA 7, HBD 1, PSA 85.17, QED 0.72
Compound (SMILES): CCOC(=O)/C=C/c1ccc(F)c(N(Cc2ccc(-c3ccc(N(C)C)cc3)c(C#N)c2)C(=O)C2CCCCC2)c1
InChIKey: XFGNUPBCULLLNW-XDHOZWIPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR transfected in CHO-K1 cells coexpressed with beta-galactosidase incubated for 3 to 16 hrs by PathHunter chemiluminescence based assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 553.68, ALogP 7.12, HBA 5, HBD 0, PSA 73.64, QED 0.21
Compound (SMILES): O=C1NC(Nc2ccccc2)=N/C1=C\c1ccc2c(c1)CCO2
InChIKey: RGKOSKZCLZXDJI-PTNGSMBKSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 305.34, ALogP 2.56, HBA 4, HBD 2, PSA 62.72, QED 0.84
Compound (SMILES): CS(=O)(=O)c1cc(O)cc(COc2ccc(-c3ccn[nH]3)nc2)c1
InChIKey: MLJQFEPLHURHHC-UHFFFAOYSA-N
Target: Cytochrome P450 4A11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02928
Assay: Inhibition of human recombinant CYP4A11 using Luciferin-4A as substrate incubated for 60 mins in presence of NADPH regenerating system by luminescence based assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 345.38, ALogP 2.16, HBA 6, HBD 2, PSA 105.17, QED 0.73
Compound (SMILES): CCCCN(CCC1CCCCCC1)Cc1c[nH]c2cc(Br)ccc12
InChIKey: AYGVJFVZEGDFHV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 1 to 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 405.42, ALogP 6.89, HBA 1, HBD 1, PSA 19.03, QED 0.47
Compound (SMILES): Cc1ccc(-c2ccc(=O)n(CCc3ccc4ncc(-c5cnn(C)c5)cc4c3)n2)cc1
InChIKey: YLGHBVKZJSYIEL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal His/SUMO tagged wild type human c-Met (1038 to 1346 residues) transfected in Escherichia coli using Tyr06 peptide as substrate incubated for 1 hr in presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 421.5, ALogP 4.41, HBA 6, HBD 0, PSA 65.6, QED 0.42
Compound (SMILES): O=C(NO)c1ccc(CNCc2ccsc2)cc1
InChIKey: UUYNWXQYZUGELG-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Danio rerio
UniProt: F1QCV2
Assay: Inhibition of zebra fish HDAC10 using Ac-spermidine-AMC as substrate incubated for 25 mins and measured by fluorescence assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 262.33, ALogP 2.16, HBA 4, HBD 3, PSA 61.36, QED 0.57
Compound (SMILES): COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CN(C)CCCCC(=O)NO
InChIKey: KIQJPZYUBQRKOO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys-(acetyl)-AMC as substrate incubated for 0.5 hr and measured after 20 mins by fluorescence assay
Measurement: IC50 = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 492.62, ALogP 5.37, HBA 6, HBD 2, PSA 80.26, QED 0.19
Compound (SMILES): CC(=O)n1cnc2c1C(C)(C)C1=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCCC(=O)N5CCOCC5)[C@@]4(C)CC[C@@H]3[C@@]1(C)C2
InChIKey: BFQPFMBQGNTDSV-CQBGNDNJSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Cricetulus griseus
UniProt: P00347
Assay: Induction of degradation of hamster HMGCR (TM1-8)-GFP (1 to 346 residues) transfected in CHO-7 cells incubated for 16 hrs in sterol-depleted medium by fluorescence based microplate reader assay
Measurement: EC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 563.83, ALogP 6.83, HBA 5, HBD 0, PSA 64.43, QED 0.28
Compound (SMILES): CC(=O)c1c(C)[nH]c(-c2nc3cc(N4CCN(C)CC4)ccc3[nH]2)c1-c1ccc(Cl)cc1
InChIKey: IHFXTAQGBLCEMS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant his tagged BRD4 BD1 (unknown origin) by Alpha screen assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 447.97, ALogP 5.14, HBA 4, HBD 2, PSA 68.02, QED 0.42
Compound (SMILES): C#CCNS(=O)(=O)c1ccc(CCN(Cc2ccco2)C(=O)Cc2ccsc2)cc1
InChIKey: AMIGDMNCHIUADJ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated for 30 mins followed by ATP addition and measured after 30 mins by ELISA
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 442.56, ALogP 3.07, HBA 5, HBD 1, PSA 79.62, QED 0.49
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2noc3ccccc23)c1
InChIKey: UZOHHUOCEUMDKK-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha (unknown origin) transcriptional activity expressed in HEK293T cells co-transfected with renilla and HRE-firelfly luciferase incubated for 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 280.28, ALogP 3.28, HBA 4, HBD 1, PSA 72.2, QED 0.75
Compound (SMILES): COc1ccc(C2CC2)cc1S(=O)(=O)Nc1ccc2c(c1)CCN2C(=O)C(C)C
InChIKey: OVCJAMSITCEXKC-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of TRIM24 (unknown origin) measured alphascreen assay
Measurement: IC50 = 15330 nM (pChEMBL 4.809999942779541)
Descriptors: MW 414.53, ALogP 3.92, HBA 4, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: OAYQFQPLBIBLJE-NKQYGYANSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Antagonist activity at guinea pig ileum MOP
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 843.98, ALogP -0.87, HBA 11, HBD 10, PSA 301.4, QED 0.06
Compound (SMILES): FC(F)(F)c1ccc(-c2noc(CN3CCC[C@H](CN4CCOCC4)C3)n2)cc1
InChIKey: VFQGZIAZHIRPPQ-OAHLLOKOSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Positive allosteric modulator activity at human GLP-1R expressed in HEK293 cells assessed as activation of calcium flux
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 410.44, ALogP 3.3, HBA 6, HBD 0, PSA 54.63, QED 0.75
Compound (SMILES): Fc1ccc(-c2nnn3c2CO[C@@H]2CN(CCC4CCOCC4)C[C@H]23)c(F)c1
InChIKey: IXSBEWUZWQANBY-IEBWSBKVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cell membranes assessed as inhibition constant measured after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 390.43, ALogP 2.8, HBA 6, HBD 0, PSA 52.41, QED 0.8
Compound (SMILES): [N-]=[N+]=NCCCNC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CCC(=O)NCCCCCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc1cccc(Cl)c1
InChIKey: IOPQFQLVDGOJHH-LETRWZBTSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA derived from human LNCaP cell lysate assessed as inhibition of NAAG hydrolysis incubated for 2 hrs in presence of NAAG by Amplex Red assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 1049.58
Compound (SMILES): O=C(O)CCNC(=S)NCCCCC(NC(=O)OCc1ccccc1)C(=O)NC1CCSc2ccccc21
InChIKey: GVPPLYLNGIEZIN-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of GST-tagged SIRT5 (unknown origin) incubated for 10 mins by HPLC based analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 558.73, ALogP 3.74, HBA 6, HBD 5, PSA 128.79, QED 0.18
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C(=O)SCC(=S)N(C)C)CC1
InChIKey: YHSKEKHPIDAJAY-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type N-terminal GST tagged ALK cytoplasmic domain (1058 to 1620 end residues) (unknown origin) expressed in Sf21 cells incubated for 1 hr in presence of ATP
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 719.4, ALogP 7.82, HBA 10, HBD 2, PSA 116.76, QED 0.19
Compound (SMILES): O=C(COc1ccccc1C(F)(F)F)NCCN1CCN(Cc2ccccc2)CC1
InChIKey: BVPDBXVSZHOTFR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's spectrophotometric method
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 421.46, ALogP 3.02, HBA 4, HBD 1, PSA 44.81, QED 0.71
Compound (SMILES): CCCc1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)nc2c1c(C)nn2C
InChIKey: LYTHETQENNXPDR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to S1PR2 (unknown origin) by SPR assay
Measurement: Kd = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 408.29, ALogP 4.08, HBA 6, HBD 3, PSA 96.76, QED 0.44
Compound (SMILES): N#Cc1cccc(-c2cncc(-c3nc4c(F)cccc4[nH]3)c2N2CC(N)C(C(F)(F)F)C2)c1
InChIKey: OXHFCAIOODMINV-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP level
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 466.44, ALogP 4.63, HBA 5, HBD 2, PSA 94.62, QED 0.43
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)N1CCC[C@H]1c1ncc(-c2ccccc2)s1
InChIKey: GYYCYKIEMSNYPU-KRWDZBQOSA-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 CHO cells assessed as inhibition of capsaicin-induced Ca2+ influx incubated for 30 mins by FLIPR method
Measurement: IC50 = 14.52 nM (pChEMBL 7.840000152587891)
Descriptors: MW 417.46, ALogP 6.2, HBA 3, HBD 1, PSA 45.23, QED 0.55
Compound (SMILES): Cc1nc(N)sc1-c1ccc(N/C(N)=N/C(=O)NCc2ccccc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: QBGDRNYNMOZZEL-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H] mepyramine from human histamine H1 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RGS4 incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 380.48, ALogP 3.34, HBA 4, HBD 4, PSA 118.42, QED 0.41
Compound (SMILES): COC(=O)[C@@]1(N)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: HTRURDZTUAFNNG-SOLYNIJKSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant His-tagged Mnk1 in human Jurkat T cells by Western blotting analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 466.5, ALogP 3.62, HBA 7, HBD 2, PSA 100.51, QED 0.37
Compound (SMILES): CC(=O)OCC1Cc2c(-c3cc4ccccc4cn3)cccc2-c2c(O)ccc(C)c21
InChIKey: KVGPDFGILCIGLC-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KNSTLQSGLRKE-Edan as substrate incubated for 30 mins and measured by FRET assay
Measurement: IC50 = 11970 nM (pChEMBL 4.920000076293945)
Descriptors: MW 409.49, ALogP 5.79, HBA 4, HBD 1, PSA 59.42, QED 0.44
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NC(C)(C)C)Cc2ccc(C(=O)NO)cc2F)cc1
InChIKey: TZYYASDRQOVDAK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal FLAG/His-tagged HDAC1 (1 to 482 residues) expressed in Sf9 insect cells using Z-Lys(Ac)-AMC as fluorogenic substrate incubated for 90 mins by microplate reader analysis
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 444.51, ALogP 2.57, HBA 5, HBD 3, PSA 101.98, QED 0.45
Compound (SMILES): COc1ccc(C2(C(=O)N3CCOCC(Cc4cccc5[nH]ncc45)C3)CCOCC2)cc1
InChIKey: DVARPKLPZMHFHM-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of N-terminal His tagged human EP300 (1159-1666 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated H4 (1 to 25)-GSGSK peptide as substrate incubated for 1 hr by AlphaLISA assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 449.55, ALogP 3.34, HBA 5, HBD 1, PSA 76.68, QED 0.65
Compound (SMILES): C[C@H]1CC[C@@H](c2nc3cccc(Cl)c3c(=O)n2-c2cccc(F)c2)N1c1ncnc2[nH]cnc12
InChIKey: VAZGOYCOZCCRPI-UGSOOPFHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 475.92, ALogP 4.57, HBA 7, HBD 1, PSA 92.59, QED 0.41
Compound (SMILES): O=C(NC1CCC1)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCNC(=S)NCCc1noc(=O)[nH]1)NS(=O)(=O)c1cccc(F)c1
InChIKey: VMXODWQPYCGCPY-SVBPBHIXSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 deglutarylase activity (unknown origin)
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 714.85, ALogP 1.9, HBA 8, HBD 7, PSA 203.11, QED 0.06
Compound (SMILES): C=CCNC(=S)/N=c1/sc2ccccc2n1C
InChIKey: XCGANXSUHYMPGJ-WYMLVPIESA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at TRPM5 (unknown origin)
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 263.39, ALogP 2.2, HBA 3, HBD 1, PSA 29.32, QED 0.66
Compound (SMILES): O=[N+]([O-])/C=C/c1cccc(OCc2ccc3ccccc3c2)c1
InChIKey: GSKJBKQUGIFRGF-ZHACJKMWSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Antagonist activity at human TLR2 in HEK-Blue hTLR2 cells assessed as inhibition of Pam3CSK4-induced receptor activation preincubated with Pam3CSK4 followed by compound addition and measured 24 hrs by Quanti-Blue based SEAP reporter gene assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 305.33, ALogP 4.67, HBA 3, HBD 0, PSA 52.37, QED 0.51
Compound (SMILES): CNC(=N)NCCCCC(=O)Nc1ccc2cc(C(=O)OC)cc(O)c2c1
InChIKey: FOOYPQGIDJDMIO-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of recombinant human PRMT1 assessed as residual activity using biotinylated histone H4 (1 to 21) as substrate incubated for 60 mins in presence of SAM by AlphaLISA method
Measurement: IC50 = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 372.43, ALogP 2.18, HBA 5, HBD 5, PSA 123.54, QED 0.22
Compound (SMILES): Cc1c(OCC(=O)NC(CSCc2ccccc2)C(=O)O)ccc2c3c(c(=O)oc12)CCCC3
InChIKey: SJDWZINYOUKNJF-UHFFFAOYSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Inhibition of human NTCP mediated TCA uptake in HepG2-hNTCP cells incubated for 15 mins using [3H] taurocholic acid as substrate by liquid scintillation counter analysis
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 481.57, ALogP 3.86, HBA 6, HBD 2, PSA 105.84, QED 0.45
Compound (SMILES): Cc1cc(Nc2c(C#N)cnc3ccc(NC(=O)/C=C/[C@H]4CCCN4C)cc23)ccc1Oc1cc2nncn2cn1
InChIKey: ZOLXNVOLRGVYNI-BWAMLYQTSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild type human GST-tagged HER2 (676 to end residues) expressed in baculovirus infected Sf9 cells incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 10.77 nM (pChEMBL 7.96999979019165)
Descriptors: MW 545.61, ALogP 4.98, HBA 10, HBD 2, PSA 133.36, QED 0.27
Compound (SMILES): C[C@H](Oc1ccc2c(c1)OCCn1cc(-c3nc(CO)nn3CC(F)(F)F)nc1-2)C(N)=O
InChIKey: SGZRZHHSSNYBSI-JTQLQIEISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:3PS as substrate in presence of ATP measured after 120 mins by ADP-Glo assay
Measurement: Ki = 0.062 nM (pChEMBL 10.210000038146973)
Descriptors: MW 452.39, ALogP 1.51, HBA 9, HBD 2, PSA 130.31, QED 0.58
Compound (SMILES): Cn1cc(CN(C(=O)CCCN2C(N)=Nc3ccc(Oc4ccccc4)cc3C2CC2CCCCC2)C2CCCCC2)cn1
InChIKey: ANGXZIGMAIVISG-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using fluorogenic 7-methoxycoumarin-4-yl)acetyl-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-ArgLys(2, 4-dinitrophenyl)-Arg-Arg-NH2 as substrate measured every 5 mins for 120 mins by CFA
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 596.82, ALogP 7.63, HBA 7, HBD 1, PSA 88.98, QED 0.25
Compound (SMILES): CCCCn1cc(C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c2cccnc21
InChIKey: MOZNMVWRFLDSIK-SFHVURJKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in human HEK293-EBNA cells incubated for 60 mins by radioligand competitive binding assay based liquid scintillation counter
Measurement: Ki = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 364.45, ALogP 2.66, HBA 4, HBD 2, PSA 90.01, QED 0.64
Compound (SMILES): NC1(C(F)(F)F)CCN(c2nc3[nH]nc(-c4cccc(Cl)c4Cl)c3c(=O)[nH]2)CC1
InChIKey: ZKFFHCLCKLEIMT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of N-terminal his6-tagged wild type recombinant human SHP2 (1 to 597 residues) expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 6,8-difluoro-4-methylumbelliferyl phosphate as substrate pretreated for 30 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 17229 nM (pChEMBL 4.760000228881836)
Descriptors: MW 447.25, ALogP 3.48, HBA 5, HBD 3, PSA 103.69, QED 0.56
Compound (SMILES): CC(C)OC(=O)N1CCC2(CC1)C[C@H](Nc1ncnc3c1nnn3[C@@H]1C[C@@H](COS(N)(=O)=O)[C@@H](O)C1)c1ccccc12
InChIKey: RRKVZTSURRTYAS-UDKICSLYSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of NAE (unknown origin) mediated neddylation assessed as decrease in NEDD8-Ubcl2 adduct formation incubated for 2 hrs in presence of L-glutathione and ATP by HTRF assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 600.7, ALogP 2.19, HBA 12, HBD 3, PSA 187.68, QED 0.36
Compound (SMILES): CC(=O)n1cnc2c1C(C)(C)C1=C[C@H](O)[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(=O)N5CCOCC5)[C@@]4(C)CC[C@@H]3[C@@]1(C)C2
InChIKey: GAGQCIIYLUOIEW-GSUXFOCASA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Cricetulus griseus
UniProt: P00347
Assay: Induction of degradation of hamster HMGCR (TM1-8)-GFP (1 to 346 residues) transfected in CHO-7 cells incubated for 16 hrs in sterol-depleted medium by fluorescence based microplate reader assay
Measurement: EC50 = 8160 nM (pChEMBL 5.090000152587891)
Descriptors: MW 551.77, ALogP 5.02, HBA 6, HBD 1, PSA 84.66, QED 0.53
Compound (SMILES): CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)(=O)NCCCP(=O)(O)O)c2)C1
InChIKey: CCCMWNZEQUNHDX-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48764
Assay: Inhibition of human NHE3 expressed in opossum kidney cells assessed as reduction in Na-HEPES buffer-mediated pH recovery in presence of NEH1 inhibitor ethyl isopropyl amiloride by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 493.35, ALogP 3.42, HBA 4, HBD 3, PSA 106.94, QED 0.4
Compound (SMILES): COc1cc2c(NCCC(=O)O)ccnc2cc1OCCCN1CCCC1
InChIKey: RTVQLCZLVYAJRL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin)
Measurement: IC50 = 1075.4 nM (pChEMBL 5.96999979019165)
Descriptors: MW 373.45, ALogP 2.99, HBA 6, HBD 2, PSA 83.92, QED 0.62
Compound (SMILES): [N-]=[N+]=NCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)NCCCCCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc1ccc(Cl)c(F)c1
InChIKey: MUBGJSZOGNNBEQ-MFDNGWNGSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA derived from human LNCaP cell lysate assessed as inhibition of NAAG hydrolysis incubated for 2 hrs in presence of NAAG by Amplex Red assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 1067.57
Compound (SMILES): Cc1c(C(=O)NN)nnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: NJEYVIOLSUDNCU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 296.31, ALogP -1.17, HBA 7, HBD 3, PSA 145.99, QED 0.37
Compound (SMILES): Cc1nc2c(n1[C@@H]1C[C@H]3CC[C@@H](C1)N3CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccsc1)CCN(C(=O)C(C)C)C2
InChIKey: XADGEXPZZCPUIH-XUJYPJAKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as intracellular calcium change incubated for 15 mins by Fluo-4 AM calcium flux assay
Measurement: IC50 = 8.34 nM (pChEMBL 8.079999923706055)
Descriptors: MW 601.81, ALogP 6.03, HBA 6, HBD 1, PSA 70.47, QED 0.4
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4c[nH]cn4)cc3)nc(SCCO)nc12
InChIKey: KEYHGFKXGAHVFE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of His-tagged CDK2/cyclin E1 (unknown origin) expressed in Sf9 cells using histone H1 as substrate in presence of ATP and [gamma33-P]ATP by radioisotope filter binding assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 409.52, ALogP 3.56, HBA 7, HBD 4, PSA 115.4, QED 0.26
Compound (SMILES): Cc1ccccc1N1CCN(CCCN2C(=O)CCc3ccccc32)CC1.O=C(O)C(=O)O
InChIKey: CMVLINCMBQOVMI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293T cell membrane incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 363.51, ALogP 3.49, HBA 3, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): COc1cc(N(C)CCN(C)C)c(NC(=O)c2ccnc(Cl)c2)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1
InChIKey: ARIUNSYARKSUAQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by mobility shift assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 585.11, ALogP 5.69, HBA 9, HBD 2, PSA 100.44, QED 0.2
Compound (SMILES): Clc1nn(-c2ccc3ncccc3c2)c2nc(Nc3cnn(C4CCNCC4)c3)ncc12
InChIKey: QHBOGRZKSLGTJG-UHFFFAOYSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 445.92, ALogP 3.88, HBA 9, HBD 2, PSA 98.37, QED 0.43
Compound (SMILES): CCCCc1nc(O)c(C(=O)N2CC[C@H](c3ccccc3)C2)c(O)c1N(C)c1ccccc1
InChIKey: CULDJZYKJLBKTD-FQEVSTJZSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293 cells assessed as compound stimulated inhibition of forskolin stimulated cAMP production incubated for 30 mins and measured by fluorescence based assay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 445.56, ALogP 5.23, HBA 5, HBD 2, PSA 76.9, QED 0.52
Compound (SMILES): Fc1ccc(CO[C@H]2CCCN(Cc3ncn4ccccc34)C2)cc1F
InChIKey: HSKYGLYKZWIIPN-INIZCTEOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: Ki = 447.3 nM (pChEMBL 6.349999904632568)
Descriptors: MW 357.4, ALogP 3.79, HBA 4, HBD 0, PSA 29.77, QED 0.7
Compound (SMILES): COc1ccccc1C1NCCc2c1[nH]c1ccc(Cl)cc21.Cl
InChIKey: AAFPODYYPFCUAK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 312.8, ALogP 4.07, HBA 2, HBD 2, PSA 37.05, QED 0.75
Compound (SMILES): CCCCCNC(=O)/N=C(\N)Nc1ccc(-c2sc(N)nc2C)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: QRFCQISFQDFZNQ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H] mepyramine from human histamine H1 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RGS4 incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 360.49, ALogP 3.33, HBA 4, HBD 4, PSA 118.42, QED 0.36
Compound (SMILES): CN(c1ncnc2[nH]ccc12)N1CCCC(N2CCCC2=O)C1
InChIKey: VKBZBAWGQJMDLU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 1123 nM (pChEMBL 5.949999809265137)
Descriptors: MW 314.39, ALogP 1.4, HBA 5, HBD 1, PSA 68.36, QED 0.93
Compound (SMILES): O=c1ccc(-c2ccccc2)nn1CCc1ccc2ncc(N3CCOCC3)cc2c1
InChIKey: WXDZWCYHESLJBK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal His/SUMO tagged wild type human c-Met (1038 to 1346 residues) transfected in Escherichia coli using Tyr06 peptide as substrate incubated for 1 hr in presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 = 41.6 nM (pChEMBL 7.380000114440918)
Descriptors: MW 412.49, ALogP 3.54, HBA 6, HBD 0, PSA 60.25, QED 0.5
Compound (SMILES): COCCn1c(=O)n(C)c2cnc3ccc(-c4ccc(NC(=O)N5CC(N(C)C)C5)cc4)cc3c21
InChIKey: UOBZAKXRJDTXBX-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) by FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 474.57, ALogP 2.98, HBA 7, HBD 1, PSA 84.63, QED 0.46
Compound (SMILES): CO[C@@H]1C2Cc3ccc(cc3)O[C@H]3[C@@H]4[C@H]5C(=O)[C@@]1(C[C@@H](O)[C@@]5(C)C=C(C)[C@H]4[C@]1(C)C[C@H](C)C[C@H](C)[C@@H]31)C(=O)N2
InChIKey: DMKNUYDNDOZDIP-IAEWNIKISA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of human SHP1
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 533.71, ALogP 4.34, HBA 5, HBD 2, PSA 84.86, QED 0.41