lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.O=C(O)c1cc([C@H]2CCN[C@@H]2C(=O)O)ccc1Cl
InChIKey: MWFIVBKDCYATMH-QJVKKXMWSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at recombinant rat GluN1a/GluN2A expressed in Xenopus laevis oocytes assessed as inhibition of glycine/glutamate-mediated current responses by two-electrode voltage clamp method
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 269.68, ALogP 1.57, HBA 3, HBD 3, PSA 86.63, QED 0.78
Compound (SMILES): C[C@H](NC(=O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2ccccc12)c1ccccc1
InChIKey: CPDKCWNAYYOWLG-VWLOTQADSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 (unknown origin) by ionworks quattro electrophysiology assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 600.73, ALogP 7.86, HBA 4, HBD 1, PSA 48.47, QED 0.23
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3ccccc3CO)cc12
InChIKey: IBIHVAILDLNSJB-MHZLTWQESA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant human FGFR2 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 50.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 450.54, ALogP 5.24, HBA 5, HBD 4, PSA 94.06, QED 0.27
Compound (SMILES): CCCn1cnc2c(N3CCOC[C@@H]3C)cc(-c3ccc(NC(=O)NCC)cc3)nc21
InChIKey: MNOWCABUEYBUCD-INIZCTEOSA-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 lipid substrate by Kinase-Glo plus luminescence kinase assay or and ADP-Glo Plus luminescence kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.53, ALogP 3.87, HBA 6, HBD 2, PSA 84.31, QED 0.63
Compound (SMILES): CC(=O)NCC1Cc2ccccc2N(Cc2ccccc2)C1
InChIKey: ILBNCFZSWPRFJV-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-Iodomelatonin from human MT2 receptor expressed in CHO cell membranes after 120 mins by filter binding method
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 294.4, ALogP 3, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): N#Cc1cnn2c(NC3CC3)cc(N3CCC[C@@H]3C(=O)O)nc12
InChIKey: OYFGNTZMXLCWKM-LLVKDONJSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Binding affinity to N-terminal His6-tagged human BCL6 BTB domain C8Q/C67R/C84N mutant expressed in Escherichia coli BL21 (DE3) by surface plasmon resonance spectrometry
Measurement: Kd = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 312.33, ALogP 1.23, HBA 7, HBD 2, PSA 106.55, QED 0.87
Compound (SMILES): Nc1n[nH]c(N2CCC(N(CCc3ccc(Cl)cc3)Cc3cccc4ccccc34)CC2)n1
InChIKey: NYPZTUJJTVSIOH-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of human recombinant full length C-terminal His-tagged acidic mammalian chitinase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N'-diacetylchitobioside hydrate as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 461.01, ALogP 4.91, HBA 5, HBD 2, PSA 74.07, QED 0.41
Compound (SMILES): CCOc1cc(CN2CC3(CC(CCC(=O)O)=NO3)C2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: GTYXXTFXSDAWHS-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O08858
Assay: Antagonist activity at mouse SSTR5 expressed in CHO cells assessed as inhibition of SST14-induced forskolin-stimulated intracellular cAMP level incubated for 15 mins followed by forskolin stimulation for 30 mins by HTRF assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 456.51, ALogP 4.49, HBA 6, HBD 1, PSA 80.59, QED 0.57
Compound (SMILES): CN(C)c1nc(C2(c3ccc(-c4cnc(N)nc4)cc3)CCC2)no1
InChIKey: GVHNMEWMBOSYFW-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as reduction in LTB4 production pretreated for 15 mins followed by calcimycin addition after 30 mins by ELISA
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 336.4, ALogP 2.64, HBA 7, HBD 1, PSA 93.96, QED 0.78
Compound (SMILES): C[C@H]1CNC(=N)N1CCc1cccnc1
InChIKey: GIQJQATVWVFAFP-VIFPVBQESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR expressed in HEK cell membranes after 2 hrs
Measurement: Ki = 716 nM (pChEMBL 6.139999866485596)
Descriptors: MW 204.28, ALogP 0.85, HBA 2, HBD 2, PSA 52.01, QED 0.77
Compound (SMILES): COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2CCN2CCOCC2)cc1
InChIKey: RQFUKBAHMUVXDA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 bromodomain 1 assessed as dissociation constant by isothermal titration calorimetry assay
Measurement: Kd = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 460.58, ALogP 4.43, HBA 7, HBD 0, PSA 65.55, QED 0.39
Compound (SMILES): CCCCNc1nc(N)nc(C)c1CCCC(C)(C)O
InChIKey: FFHKACIWNAOTCH-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as induction of NF-kappaB/AP-1 promoter activity by measuring increase in secreted alkaline phosphatase level by spectrophotometric method
Measurement: EC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 280.42, ALogP 2.67, HBA 5, HBD 3, PSA 84.06, QED 0.64
Compound (SMILES): CCn1cc(NC(=O)c2csc(-c3nncn3C(C)C)n2)cn1
InChIKey: ZPIUKHQYCQWZEW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin) using biotin-MBP as substrate after 20 mins by TR-FRET assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 331.41, ALogP 2.45, HBA 8, HBD 1, PSA 90.52, QED 0.78
Compound (SMILES): C=CS(=O)(=O)Nc1cccc(CNc2c(C(N)=O)cnn3cccc23)c1
InChIKey: LFAMGDQKRVEQOC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 (unknown origin) using fluoresceinated peptide as substrate after 3 hrs by caliper assay
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 371.42, ALogP 1.93, HBA 6, HBD 3, PSA 118.59, QED 0.59
Compound (SMILES): CCc1nc2ccc(N3CCN(Cc4cnc[nH]4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIKey: REMDJYSRAUFISE-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64610
Assay: Inhibition of ATX in rat plasma assessed as reduction in plasma lysophosphatidic acid 18:2 levels after 2 hrs by LC-MS/MS method
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 516.65, ALogP 4.97, HBA 8, HBD 1, PSA 68.59, QED 0.33
Compound (SMILES): c1ccc(CCNc2ncnc3cc(OCC4CCN(CCNc5ccnc6ccccc56)CC4)ccc23)cc1
InChIKey: NPTVLSFKUZXFAO-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of full length His-tagged human DNMT1 using SAM/[methyl-3H]SAM assessed as reduction of methylation in biotinylated hemimethylated DNA duplex after 1 hr by scintillation counting method
Measurement: EC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 532.69, ALogP 6.04, HBA 7, HBD 2, PSA 75.2, QED 0.21
Compound (SMILES): CC(=O)N1CCN(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2S(C)(=O)=O)C(=O)C1(C)C
InChIKey: MOCWCLJANFOWAX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as reduction in anti-IgD-mediated B-cell activation by measuring decrease in CD19+ cells expressing CD69 preincubated for 1 hr followed by IgD activation measured after overnight incubation
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 490.97, ALogP 2.01, HBA 8, HBD 1, PSA 130.97, QED 0.59
Compound (SMILES): Oc1ccc(-c2cnc3[nH]cc(-c4ccc5[nH]ccc5c4)c3c2)cc1
InChIKey: UDBMFFIMVBBFKP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin) using woodtide as substrate after 40 mins in presence of [gamma-33P]ATP by microbeta scintillation counting
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 325.37, ALogP 5.08, HBA 2, HBD 3, PSA 64.7, QED 0.42
Compound (SMILES): COc1cccc(C(O)C[N+](C)(C)C)c1.O=C[O-]
InChIKey: RYYLHCBFVXVJQH-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M2 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 210.3, ALogP 1.43, HBA 2, HBD 1, PSA 29.46, QED 0.76
Compound (SMILES): Fc1ccccc1Nc1ccnc2cc(-c3cnn(C4CCNCC4)c3)ccc12
InChIKey: HWBRVHFLPKOHKK-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human wild type ALK using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition after 2 hrs by filter binding assay
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 387.46, ALogP 4.91, HBA 5, HBD 2, PSA 54.77, QED 0.52
Compound (SMILES): CC(=O)N(CCCNc1c2c(nc3ccccc13)CCCC2)CCNc1c2c(nc3ccccc13)CCCC2
InChIKey: SJUZLPXFDYIKCK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of fetal bovine serum AChE using acetylthiocholine iodide as substrate
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 521.71, ALogP 6.3, HBA 5, HBD 2, PSA 70.15, QED 0.25
Compound (SMILES): CNC(=O)NCCc1cccc2ccc(OC)nc12
InChIKey: CFXGKPVZFUDUFH-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in HEK or CHO cell membranes after 120 mins
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 259.31, ALogP 1.71, HBA 3, HBD 2, PSA 63.25, QED 0.88
Compound (SMILES): COc1cc(OC)c(Cl)c(N2Cc3cnc(N(C)C)nc3N(C3CCN(C(=O)/C=C/CN(C)C)CC3)C2=O)c1Cl
InChIKey: ZVJJERYMYFMJGK-BQYQJAHWSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human recombinant His-tagged FGFR3 cytoplasmic domain (399 to 806 residues) expressed in baculovirus using Tyr-4 peptide after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 592.53, ALogP 3.92, HBA 8, HBD 0, PSA 94.58, QED 0.43
Compound (SMILES): CCc1cccc(NC(=O)c2cc(Oc3cncc(F)c3)cc(C)n2)n1
InChIKey: HWIKQRMFPLJDJH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured after 1.9 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 352.37, ALogP 3.93, HBA 5, HBD 1, PSA 77, QED 0.75
Compound (SMILES): c1cn(-c2cc(NC3=NC[C@@]4(CN5CCC4CC5)O3)ncn2)cn1
InChIKey: RLXBHTUZCPORKT-INIZCTEOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in HEK293 cells co-expressing human RIC3 assessed as area under current curve at holding potential of -90 mV by whole-cell voltage clamp electrophysiology method
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 325.38, ALogP 0.92, HBA 8, HBD 1, PSA 80.46, QED 0.88
Compound (SMILES): CN1c2ccccc2C(c2cccs2)c2ccccc21
InChIKey: DCIWOUKJJWDQJN-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of pig liver carboxylesterase using 4-nitrophenol acetate as substrate by spectrophotometric analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 277.39, ALogP 5.01, HBA 2, HBD 0, PSA 3.24, QED 0.6
Compound (SMILES): CC[C@@H]1/C=C(\C)C(O)[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: NOQNPBXNHMZMTC-AWJKRPIGSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Antagonist activity at recombinant human N-terminal His6-tagged FKBP12 expressed in Escherichia coli assessed as inhibition of FK506 mediated FKBP12 binding to calcineurin using serine/threonine phosphatase as substrate pretreated for 1 hr followed by substrate addition measured after 1 hr by biomol green dye based spectrophotometric method
Measurement: IC50 = 1314 nM (pChEMBL 5.880000114440918)
Descriptors: MW 808.02, ALogP 3.44, HBA 13, HBD 4, PSA 198.59, QED 0.17
Compound (SMILES): O=S(=O)(Nc1cscn1)c1cc(Cl)c(NCC23CCCN2CCC3)cc1F
InChIKey: YAJKJILBISXSFM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of 50% inactivated human Nav1.7alpha expressed in HEK293 cells at holding potential of -60 mV incubated for 5 mins measured at 10 secs interval by PatchXpress electrophysiology assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 430.96, ALogP 3.78, HBA 6, HBD 2, PSA 74.33, QED 0.73
Compound (SMILES): N#Cc1c(N)nc(N)nc1N[C@H](c1nc2cccc(Cl)c2c(=O)n1-c1cc[nH]n1)C1CC1
InChIKey: YMHCSLZTNCXUIU-HNNXBMFYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human PI3K p110beta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 448.88, ALogP 2.15, HBA 10, HBD 4, PSA 177.21, QED 0.36
Compound (SMILES): Cc1cc([C@H]2CN(Cc3c(C)cccc3F)C[C@@H]2N(C)C)ccc1C(=O)N1CCCC1
InChIKey: MWZZPDXIIUIKJV-NOZRDPDXSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of pyrrolidine inhibitor-based oregon-green probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 423.58, ALogP 4.21, HBA 3, HBD 0, PSA 26.79, QED 0.72
Compound (SMILES): c1ccc2c(c1)CN[C@@H](CN(CCCCNCC1CCCCC1)[C@H]1CCCc3cccnc31)C2
InChIKey: LGZXNSNDFUQXOX-WDYNHAJCSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in microsomes of insect cells using AMMC as substrate preincubated for 30 mins followed by NADP addition after 45 mins by fluorescence analysis
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 460.71, ALogP 5.43, HBA 4, HBD 2, PSA 40.19, QED 0.46
Compound (SMILES): COC[C@@H](C)NCc1cc([C@]2(C)CCSC(N)=N2)c(F)cc1F
InChIKey: HKFFPSFZJNYNQZ-HWPZZCPQSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D (unknown origin) by cell free assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.44, ALogP 2.76, HBA 5, HBD 2, PSA 59.64, QED 0.83
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: MZMPZXWVHXDDHD-XZZRFHDESA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1a receptor expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 900.09, ALogP -3.47, HBA 13, HBD 10, PSA 353.28, QED 0.07
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3nsc4ccccc34)CC1)CCCC2=O
InChIKey: HAAICBIKCYZOKA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1A receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: EC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 423.54, ALogP 2.5, HBA 8, HBD 0, PSA 71.33, QED 0.64
Compound (SMILES): C[C@@H](CO)NC(=O)c1cnn2c(O)cc(-c3ccccc3)nc12
InChIKey: HXHYZXUIKFXLHE-JTQLQIEISA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of human cGAS (2 to 522 residues) expressed in Sf9 insect cells assessed as reduction in cGAMP level using ISD DNA as substrate in presence of ATP and GTP incubated for 1 hr followed by Cy5-labeled cGAMP addition measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 312.33, ALogP 1.21, HBA 6, HBD 3, PSA 99.75, QED 0.67
Compound (SMILES): COc1ccc(N(C)c2cnc(SCc3c(F)cccc3F)n2-c2ccc(F)cc2)cc1OC
InChIKey: DEBXSGITWCYLOY-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 485.53, ALogP 6.37, HBA 6, HBD 0, PSA 39.52, QED 0.27
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1csc2ccccc12)C(N)=O
InChIKey: QOKVJCWRNJMDNT-NUXXNWGHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells assessed as inhibition of NDP-MSH induced-cAMP accumulation after 2 hrs by alpha screen assay
Measurement: Kd = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 888.83, ALogP 3.39, HBA 7, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): O=C(O)C1=Cc2cc(S(F)(F)(F)(F)F)cc(Br)c2O[C@@H]1C(F)(F)F
InChIKey: KTDHBIYFIPOXLO-VIFPVBQESA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX-1 preincubated for 15 mins followed by fluorometric substrate/heme addition for 15 mins subsequently incubated with arachidonic acid for 2 mins by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.11, ALogP 5.9, HBA 2, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC[C@H]2CCC[C@H](O)C2)cc1F
InChIKey: IGVXQZZYKDNDIF-QWRGUYRKSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 inactivated state form expressed in HEK293 cells at -60 mV holding potential by by automated patch clamp electrophysiology assay
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 419.93, ALogP 3.7, HBA 6, HBD 3, PSA 91.32, QED 0.66
Compound (SMILES): C[S+]([O-])c1ccc(CNC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIKey: LLCXYIFYXJGKOW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition measured for 30 mins by fluorescence photometric method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 329.47, ALogP 3.65, HBA 2, HBD 1, PSA 52.16, QED 0.87
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCCN(c4ccc(O)c5oc(=O)ccc45)CC3)cc2N1
InChIKey: DMEAUWNQEDPHFL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2LR expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 477.56, ALogP 3.75, HBA 7, HBD 2, PSA 95.25, QED 0.4
Compound (SMILES): C#CCN1CC[C@@H](NS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)[C@@](C)(C(=O)NO)C1
InChIKey: MWKQFYFRXFGWCL-VPUSJEBWSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0F8
Assay: Inhibition of TACE in mouse RAW264.7 cells assessed as inhibition of LPS-stimulated TNFalpha production pretreated for 1 hr followed by LPS stimulation for 4 hrs by ELISA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 522.63, ALogP 2.62, HBA 7, HBD 3, PSA 120.86, QED 0.24
Compound (SMILES): O=C(C(=S)N1CCOCC1)c1ccc([N+](=O)[O-])cc1
InChIKey: MWOIENLQRWUAHG-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH in human SiHa cells assessed as reduction in cell viability in serine repleted medium after 5 days by presto blue assay
Measurement: IC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 280.3, ALogP 1.44, HBA 5, HBD 0, PSA 72.68, QED 0.36
Compound (SMILES): Cc1ncsc1CN1CCCCC1CCc1cccc(O)c1
InChIKey: OVNAESIOFFVSAL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of 3H-U69593 from human KOR expressed in HEK293 cells after 90 mins by micro beta scintillation counting analysis
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 316.47, ALogP 4.14, HBA 4, HBD 1, PSA 36.36, QED 0.9
Compound (SMILES): C=CC(=O)Nc1ccc(CCn2c(=O)c(-c3cc(OC)cc(OC)c3Cl)cc3cnc(NCCN4CCN(C(C)=O)CC4)nc32)cc1
InChIKey: SSAQRWZRJUXBMY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 in HUVEC assessed as reduction in FGF2-induced ERK phosphorylation preincubated for 60 mins followed by FGF2 stimulation for 10 mins by AlphaScreen assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 660.17, ALogP 4.07, HBA 10, HBD 2, PSA 130.92, QED 0.22
Compound (SMILES): CN1CCCN(c2ccc(O)c3c2OCC(=O)N3)CC1
InChIKey: UIGNLOIMCOMSJP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2LR expressed in CHO cell membranes
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 277.32, ALogP 0.86, HBA 5, HBD 2, PSA 65.04, QED 0.75
Compound (SMILES): CC1CC(CNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)CC(C)O1
InChIKey: YJQYKCOMUJMJND-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 inactivated state form expressed in HEK293 cells at -60 mV holding potential by by automated patch clamp electrophysiology assay
Measurement: IC50 = 706 nM (pChEMBL 6.150000095367432)
Descriptors: MW 433.96, ALogP 4.35, HBA 6, HBD 2, PSA 80.32, QED 0.71
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccccc2)ccc1OCCCCCCCCN(C)C
InChIKey: LVAPRXNJGUAWBC-FBMGVBCBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase (unknown origin) using butyrylthiocholine iodide as substrate after 25 mins by Ellmann method
Measurement: IC50 = 10410 nM (pChEMBL 4.980000019073486)
Descriptors: MW 424.59, ALogP 5.63, HBA 4, HBD 1, PSA 50.8, QED 0.32
Compound (SMILES): O=C(O)c1ccc2nc(N3C4CCC3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)sc2c1
InChIKey: NSVXPDGPDFEOHH-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in HEK293T cells assessed as BSEP promoter driven cellular transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 585.6, ALogP 7.14, HBA 8, HBD 1, PSA 97.92, QED 0.23
Compound (SMILES): CCCCCn1c(=O)n(CC(=O)NCCCC)c(=O)c2ccccc21
InChIKey: OJQIDAOYWXJHKW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2 receptor (unknown origin) expressed in CHO cells co-expressing G-alpha16 incubated for 24 hrs by fluo-4 AM dye based whole-cell calcium mobilization assay
Measurement: EC50 = 78.59 nM (pChEMBL 7.110000133514404)
Descriptors: MW 345.44, ALogP 2.27, HBA 5, HBD 1, PSA 73.1, QED 0.71
Compound (SMILES): CCn1nc(-c2ccnc3ccccc23)cc1-c1cccnn1
InChIKey: QMVNHLUTHJMJEQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5-HT2A receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.35, ALogP 3.58, HBA 5, HBD 0, PSA 56.49, QED 0.58
Compound (SMILES): CCC(=O)N1CC[C@H](N2C(=O)N(c3cc(OC)ccc3Cl)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1
InChIKey: ANAALSGXUQLWEW-DEOSSOPVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human wild type GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 619.17, ALogP 4.9, HBA 8, HBD 1, PSA 97.38, QED 0.4
Compound (SMILES): O=C(CCCCN1C(=O)[C@@H](CS)N=C(c2ccccc2)c2ccccc21)NO
InChIKey: YLILLKZMOQFEPM-QGZVFWFLSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human KDAC3 using FITC-labeled p53 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 397.5, ALogP 2.84, HBA 5, HBD 3, PSA 82, QED 0.29
Compound (SMILES): CCOC(=O)CC1CCN(C(=O)/C=C\C(=O)Nc2cccc(C(N)=O)c2)CC1
InChIKey: SQZMNUCOCYZXAL-SREVYHEPSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of recombinant human His6-tagged PARP14 catalytic/WWE domain (1459 to 1801 residues) expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 387.44, ALogP 1.47, HBA 5, HBD 2, PSA 118.8, QED 0.54
Compound (SMILES): O=C(N[C@H]1CC[C@H](O)CC1)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3nc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIKey: GGCMPMXRTAOSBN-SQZAJNBOSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of FAM-tagged p53-based PMDM6-F peptide binding to human recombinant His-tagged MDM2 (1 to 118 residues) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 51.4 nM (pChEMBL 7.289999961853027)
Descriptors: MW 561.49, ALogP 4.6, HBA 5, HBD 4, PSA 103.35, QED 0.41
Compound (SMILES): CS(=O)(=O)N1CCN(c2nc(N3CCOCC3)c3sc(CO)cc3n2)CC1
InChIKey: WKULFWPDQRVKIR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human N-terminal FLAG-tagged mTOR (1362 to end residues) expressed in baculovirus infected Sf21 insect cells assessed as reduction in ULight-4E-BP1 phosphorylation after 30 mins by lance ultra assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 413.53, ALogP 0.1, HBA 9, HBD 1, PSA 99.1, QED 0.75
Compound (SMILES): CCc1nc2ccc(C(=O)NCCO)cn2c1N(C)c1nc(-c2ccc(Cl)cc2)cs1
InChIKey: AJXBYLMJPOAPRK-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of glycosylated human ATX using FS-3 as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 455.97, ALogP 4.16, HBA 7, HBD 2, PSA 82.76, QED 0.44
Compound (SMILES): O=C1C[C@@]23c4ccccc4N4C(=O)C[C@@H]5OCC=C6CN1[C@H]2C[C@@H]6[C@@H]5[C@H]43
InChIKey: XFSGWRONALENOC-WIEULXQHSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at recombinant human glycine receptor alpha 1 expressed in human tsA201 cells assessed as inhibition of glycine-induced receptor activation after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 6918.31 nM (pChEMBL 5.159999847412109)
Descriptors: MW 348.4, ALogP 1.62, HBA 3, HBD 0, PSA 49.85, QED 0.67
Compound (SMILES): N#Cc1ccc(S(=O)(=O)Nc2cc3c(=O)[nH]ccc3cc2F)cc1
InChIKey: QCEOCULEQLXXFW-UHFFFAOYSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibition of AICARFT in human NCI-H460 cells assessed as increase in ZMP levels using low folate media after 16 hrs by LC-MS method
Measurement: EC50 = 1811 nM (pChEMBL 5.739999771118164)
Descriptors: MW 343.34, ALogP 2.34, HBA 4, HBD 2, PSA 102.82, QED 0.76
Compound (SMILES): Cc1nc(N(C(=O)Cc2ccc(-c3ccccc3)cc2)C2CC2)sc1S(N)(=O)=O
InChIKey: ZONNYLPARVFBKM-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of recombinant human Carbonic anhydrase 5A assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 61.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 427.55, ALogP 3.5, HBA 5, HBD 1, PSA 93.36, QED 0.65
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: LPUSOZUCMJWCPC-JMBCSMCCSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC3R LBD expressed in HEK293 cell membranes incubated for 16 to 23 hrs in dark by scintillation proximity assay
Measurement: Ki = 7585.78 nM (pChEMBL 5.119999885559082)
Descriptors: MW 1681.03
Compound (SMILES): Cc1cccc(-c2cc(Nc3ccn(C)n3)nc3[nH]cc(C#N)c23)n1
InChIKey: PTVWNEXMHLTTCL-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant (970 to 2527 residues) expressed in baculovirus using fluorescein-LRRKtide as substrate after 2 hrs by TR-FRET assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 329.37, ALogP 3.28, HBA 6, HBD 2, PSA 95.21, QED 0.6
Compound (SMILES): Cc1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccnc2cn[nH]c12
InChIKey: OXSDTRSIBXBIJL-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) expressed in SBE-bla HEK293T cells assessed as decrease in TGFbeta1-induced Smad2/3 phosphorylation by beta lactamase reporter gene assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 353.79, ALogP 4.86, HBA 4, HBD 2, PSA 66.49, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(Br)c3)nn(-c3nc(C(=O)O)cs3)c2O)cc1
InChIKey: YPPAKQGJYNSQBP-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 535.4, ALogP 3.4, HBA 8, HBD 3, PSA 148.4, QED 0.34
Compound (SMILES): CN1CCN(CCO/N=C2C(=C3/C(=O)Nc4ccccc43)/Nc3ccccc3/2)CC1.Cl
InChIKey: ZXRNTLBFGWGCHP-GMNPBYEVSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant His-tagged human FLT3 expressed in baculovirus expression system using peptide substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 9.29 nM (pChEMBL 8.029999732971191)
Descriptors: MW 403.49, ALogP 2.44, HBA 6, HBD 2, PSA 69.2, QED 0.47
Compound (SMILES): CO[C@@H]1CC/C=C/c2cccc(c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1C
InChIKey: BSBCQRNFTUWDHR-GUUAQPORSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of Cy5-labeled cyclosporin A binding to full length recombinant human N-terminal His8-tagged Cyclophilin A (1 to 169 residues) expressed in Escherichia coli BL21(DE3) after 2 hrs by TR-FRET assay
Measurement: Kd = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 556.7, ALogP 2.89, HBA 7, HBD 3, PSA 126.07, QED 0.48
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=S)NCc2cccc(Cl)c2)cc1
InChIKey: RNLWMHMIIOVFIO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 (1 to 482 residues) expressed in Baculovirus using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 410.93, ALogP 4.66, HBA 3, HBD 4, PSA 79.18, QED 0.36
Compound (SMILES): Cc1ccc(S)c2ncccc12
InChIKey: BCGPICVOCDHMIC-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (unknown origin) using SCFskp2-Nedd8OG as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 175.26, ALogP 2.83, HBA 2, HBD 1, PSA 12.89, QED 0.61
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: FUTBVVSROFKXMI-CHQNGUEUSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant human matriptase (596 to 855 residues) expressed in Escherichia coli using Boc-Gln-Ala-ArgAMC as substrate measured for 1200 mins by fluorescence assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 697.91, ALogP 4.51, HBA 7, HBD 6, PSA 179.16, QED 0.04
Compound (SMILES): CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCc3ccc(CC(C)C)cc3F)ccc21
InChIKey: SOUWOUHKLYNOQG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO-K1 cells assessed as increase in S1P-stimulated calcium influx preincubated for 5 mins followed by S1P stimulation measured every 3 secs by fluorescence method
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 437.56, ALogP 5.34, HBA 3, HBD 1, PSA 49.77, QED 0.61
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: HCHPYFQNWIFKLD-SQIBDWRESA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1a receptor expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 1026.21
Compound (SMILES): COc1cc2c(ccc(=O)n2C)cc1NS(=O)(=O)c1ccccc1
InChIKey: FFVNHKQONMKRRU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Inhibition of human BRPF2 (556 to 688 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 344.39, ALogP 2.35, HBA 5, HBD 1, PSA 77.4, QED 0.79
Compound (SMILES): O=C1CCc2cc3cc(c2N1CCCN1CCOCC1)OC/C=C/CO[C@H]1C[C@@H](CO)N(C1)c1cc(n2ncc(Cl)c2n1)N3
InChIKey: JJAULVYQLOLUDN-DRYSHGSZSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of GAL4 DNA binding domain fused BCL6 BTB domain (unknown origin) expressed in HEK 293T/17 cells after 24 hrs by Bright-Glo luciferase cell reporter assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 624.14, ALogP 3.03, HBA 11, HBD 2, PSA 116.93, QED 0.41
Compound (SMILES): O=c1[nH]c2ccccc2n1[C@H]1CC[C@H](c2nnc(-c3ccncn3)n2-c2ccccc2Cl)CC1
InChIKey: VAIVOVBWSUCRJL-QAQDUYKDSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (unknown origin) expressed in HEK293 cells assessed as inhibition of Wnt3a-induced Wnt/beta-catenin signaling after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 471.95, ALogP 4.92, HBA 7, HBD 1, PSA 94.28, QED 0.4
Compound (SMILES): Cc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1
InChIKey: KUGZYTXNSPFTBX-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in HEK293 cells assessed as reduction in 2-deoxyglucose uptake pretreated for 10 mins followed by 2-deoxyglucose addition in presence of sodium buffer measured after 1 hr by resazurin dye based fluorescence assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 272.3, ALogP 2.93, HBA 4, HBD 3, PSA 77.76, QED 0.75
Compound (SMILES): Nc1ccc(NCCc2ccc(OCCCN3CCCCC3)cc2)nc1
InChIKey: SKLKYMNXKBBKKF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at H3 receptor (unknown origin)
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 354.5, ALogP 3.57, HBA 5, HBD 2, PSA 63.41, QED 0.67
Compound (SMILES): COc1ccc(CN(CC(=O)N2CCC(F)(CN)CC2)c2ccc(C#N)cc2)cc1F
InChIKey: JDSMYGIBQBAILZ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal truncated human LSD1 (151 to 852 residues) expressed in Escherichia coli after 30 mins using histone H3(1-21)K4(Me1) biotin peptide as substrate by TR-FRET assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 428.48, ALogP 3, HBA 5, HBD 1, PSA 82.59, QED 0.73
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)C(=O)N[C@H]1CCCCNC(=O)C[C@@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: DXJFZUSVMFVPOO-ATVWSPHASA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by LANCE assay
Measurement: EC50 = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 3461.85
Compound (SMILES): O=C(c1cccc(O)c1)c1ccc(-c2ccc(F)cc2F)s1
InChIKey: DKFSWGWZVKUPRG-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta-HSD2 using [2,4,6,7-3H]-E2 as substrate after 20 mins in presence of NAD+ by RP-HPLC method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 316.33, ALogP 4.63, HBA 3, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN(CCCc2ccc(F)cc2F)C(=O)[C@H]2CCCN2C1=O
InChIKey: JESKWCVDAANLJE-KCNPKYBPSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]-CXCL12 from human CXCR7 expressed in CHOK1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 984.12, ALogP 3.62, HBA 7, HBD 9, PSA 250.5, QED 0.04
Compound (SMILES): Nc1nccc(-c2c[nH]c3ncc(-c4cc5ccccc5o4)cc23)n1
InChIKey: FAMCONSWGPBLET-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T (unknown origin) using YSPTSPSYSPTSPSYSPTSPKKK as substrate after 30 mins in presence of [33P]-gamma-ATP
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 327.35, ALogP 4.02, HBA 5, HBD 2, PSA 93.62, QED 0.51
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1cc[n+](Cc3cccc(C)c3)cc1)C2.[Br-]
InChIKey: XJGMZYPPFIQEIH-BFVDCFMLSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate pretreated for 6 mins followed by substrate addition measured up to 180 sec by Ellman's method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 386.47, ALogP 4.17, HBA 3, HBD 0, PSA 39.41, QED 0.49
Compound (SMILES): Cc1ccc(-c2ncc(OC[C@H]3CCNC3)cc2-c2ccc(C#N)cc2)cc1
InChIKey: IQVDLEXWAPYWDT-IBGZPJMESA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 in human THP1 cells assessed as induction of CD86 expression after 48 hrs by flow cytometric analysis
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 369.47, ALogP 4.58, HBA 4, HBD 1, PSA 57.94, QED 0.71
Compound (SMILES): NP(=O)(OCCOc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)N(CCCl)CCCl
InChIKey: IFGRZKHRJZWZKC-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of recombinant human His-tagged HER2 cytoplasmic domain (676 to 1255 residues) expressed in baculovirus expression system using Poly (Glu, Tyr) as substrate after 40 mins in presence of ATP by luminescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 563.22, ALogP 5.38, HBA 6, HBD 2, PSA 102.6, QED 0.17
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: NTJVCYLHJRYAHT-QFIPXVFZSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 in human U87MG cells assessed as reduction in MDM2 interaction with p53 after 10 mins by quantitative sandwich immune-enzymatic assay
Measurement: IC50 = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 389.45, ALogP 3.73, HBA 3, HBD 3, PSA 86.63, QED 0.55
Compound (SMILES): C#CCn1c(-c2ccc(C(=O)N/N=C/c3cccc(OC)c3)cc2)nc2ccccc21
InChIKey: FWCIRSKMJGVTSM-YZSQISJMSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using tyramine as substrate pretreated for 30 mins followed by substrate addition incubated for 30 mins measured at 5 mins interval by horse-radish peroxidase/amplex red-based fluorometric method
Measurement: IC50 = 12615 nM (pChEMBL 4.900000095367432)
Descriptors: MW 408.46, ALogP 4.11, HBA 5, HBD 1, PSA 68.51, QED 0.3
Compound (SMILES): Cc1ccnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)n1
InChIKey: MMVNBNVFIIGGPC-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in HEK293 cells assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 273.34, ALogP 1.05, HBA 6, HBD 1, PSA 62.64, QED 0.83
Compound (SMILES): COc1ccc(N2CCN(c3nc(-c4ccncn4)cc(=O)n3C)[C@H](C)C2)cc1
InChIKey: QCXVUWZBKUVOCY-OAHLLOKOSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 392.46, ALogP 1.96, HBA 8, HBD 0, PSA 76.38, QED 0.67
Compound (SMILES): COc1ccn2c(c1)nc1c2c(=O)n(CCC(C)C)c(=O)n1Cc1ccccc1
InChIKey: ZBJPOXCZZWJOGJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed on CHO cell membranes after 2 hrs by scintillation spectrometry
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 392.46, ALogP 2.91, HBA 7, HBD 0, PSA 70.53, QED 0.51
Compound (SMILES): COc1cc(C2CCCc3nc(SCc4cc(F)ccc4F)n(-c4ccc(F)cc4)c32)ccc1Cl
InChIKey: LSLKUDMWUVWZKW-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human NCI-H716 cells assessed as increase in cAMP accumulation after 40 mins by HTRF assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 515, ALogP 7.71, HBA 4, HBD 0, PSA 27.05, QED 0.25
Compound (SMILES): CNS(=O)(=O)c1sc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)nc1C.Cl
InChIKey: AEIUYQRNJSKQKA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human Carbonic anhydrase 2 assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 416.53, ALogP 2.63, HBA 6, HBD 1, PSA 92.26, QED 0.67
Compound (SMILES): O=C(CCCCC(=O)Nc1ccc(CC(=O)C(F)(F)C(F)(F)F)cc1)Nc1ccccc1
InChIKey: RTGXLHQZZZLPMX-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of mouse ATX-beta using LPC 18:0 as substrate by Amplex Red PLD assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 456.41, ALogP 5.13, HBA 3, HBD 2, PSA 75.27, QED 0.38
Compound (SMILES): Cc1cc(Nc2ncc3c(n2)N([C@H]2CCN(C(=O)C4CCCC4)C2)C(=O)N(c2ccccc2Cl)C3)ccc1N1CCN(C)CC1
InChIKey: XPMWGTNAXLLKKV-MHZLTWQESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human wild type GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 629.21, ALogP 5.67, HBA 7, HBD 1, PSA 88.15, QED 0.38
Compound (SMILES): Cc1ccc(-c2cc(=O)c3cc([N+](=O)[O-])ccc3[nH]2)cc1
InChIKey: FQHXSSLUNKXTLJ-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase using CDP-star as substrate preincubated for 5 to 7 mins followed by substrate addition measured after 15 mins by spectrophotometric method
Measurement: IC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 280.28, ALogP 3.41, HBA 3, HBD 1, PSA 76, QED 0.58
Compound (SMILES): CCN(CC)CCCNc1cc2nc3n(c(=O)c2cc1F)CC/C3=C\c1ccc(OCc2ccccc2)c(O)c1
InChIKey: INNFPOKOGAJYEY-JJIBRWJFSA-N
Target: Nucleoside diphosphate kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P22392
Assay: Binding affinity to NM23-H2 (unknown origin) by SPR analysis
Measurement: Kd = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 542.66, ALogP 5.91, HBA 7, HBD 2, PSA 79.62, QED 0.23
Compound (SMILES): COC(=O)c1ccc(/C=C/CN(C)Cc2ccc3c(c2)OCCC3)cc1.Cl
InChIKey: NDEPFJYRTMBJDR-WGCWOXMQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells after 3 mins at -80 mV holding potential by automated patch clamp method
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 351.45, ALogP 3.94, HBA 4, HBD 0, PSA 38.77, QED 0.74
Compound (SMILES): Cc1n[nH]c2nccc(-c3ccc(NC(=O)Nc4ccc(N(C)C)cc4)cc3)c12
InChIKey: IECXGROAAOYGPH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 386.46, ALogP 4.64, HBA 4, HBD 3, PSA 85.94, QED 0.48