lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1N[C@H]1CCC[C@@H](O)C1
InChIKey: LAARTRVAFSGASP-GXTWGEPZSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using fluorescent labelled IPTSPITTTYFFFKKK peptide as substrate after 60 mins by caliper assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 397.5, ALogP 3.51, HBA 7, HBD 4, PSA 99.17, QED 0.53
Compound (SMILES): Cc1ccccc1N1CCN(CCCCNC(=O)Oc2ccc(-c3cccc(C(N)=O)c3)cc2)CC1
InChIKey: PEBYJPFREGHAND-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at recombinant human dopamine D3 receptor expressed in CHO-K1 cells assessed as increase in cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 486.62, ALogP 4.45, HBA 5, HBD 2, PSA 87.9, QED 0.44
Compound (SMILES): Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCN(c4ncccn4)CC3)cc2)[C@@H](N(C)C)C1
InChIKey: KYPOWZHVHUPAKR-VPUSJEBWSA-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 assay explorer integrated LanthaScreen TR-FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 474.63, ALogP 3.78, HBA 6, HBD 0, PSA 38.74, QED 0.54
Compound (SMILES): N#Cc1ccc(Oc2cccc(COc3ccccc3CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)c2)cc1
InChIKey: PRUNGRWSFPDIEX-SANMLTNESA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/chimeric Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 598.55, ALogP 4.34, HBA 10, HBD 3, PSA 187.63, QED 0.11
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(CN3CCCC3)c(O)c1)O2
InChIKey: JMSMSQFGNNCXFC-FBHDLOMBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat brain cortex homogenates using acetylthiocholine iodide as substrate in presence of BuChE inhibitor tetraisopropyl pyrophosphoramide measured after 15 mins by Ellman's method
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 381.43, ALogP 3.62, HBA 6, HBD 1, PSA 68.23, QED 0.8
Compound (SMILES): C[C@@H]1c2nnn(-c3cc(F)ccn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIKey: ZBNSIPDAEHDWPC-SNVBAGLBSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Radioligand Binding Assay: human or rat P2X7-1321 N1 cells were collected and frozen @−80° C. On the day of the experiment, cell membrane preparations were made according to standard published methods. The total assay volume was 100 μl: 10 μl compound (10×)+(b) 40 μl tracer (2.5×)+50 μl membrane (2×). The tracer used for the assay was tritiated A-804598. The compound can be prepared as described in the literature. (Donnelly-Roberts, D. Neuropharmacology 2009, 56 (1), 223-229.) Compounds, tracer and membranes were incubated for 1 hour @ 4° C. The assay was terminated by filtration (GF/B filters pre-soaked with 0.3% PEI) and washed with washing buffer (Tris-HCl 50 mM).
Measurement: Ki = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 439.8, ALogP 4.23, HBA 5, HBD 0, PSA 63.91, QED 0.56
Compound (SMILES): Nc1nc2c(c(Nc3cc(Cl)cc(Cl)c3)n1)CCC2
InChIKey: KJHCSRCMBNVMIE-UHFFFAOYSA-N
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P17707
Assay: Inhibition of recombinant human N-terminal His6-tagged AdoMetDC expressed in Escherichia coli BL21/DE3 cells at pH 7.2 by RapidFire-MS-based enzyme activity assay
Measurement: IC50 > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 295.17, ALogP 3.6, HBA 4, HBD 2, PSA 63.83, QED 0.89
Compound (SMILES): Nc1nc2c(nc(Br)n2C(COCCP(=O)([O-])[O-])COCCP(=O)([O-])[O-])c(=O)[nH]1.[Na+].[Na+].[Na+].[Na+]
InChIKey: OAQAGXUCECUHDR-UHFFFAOYSA-J
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of N-terminal hexa-histidine-tagged human HGPRT using PRib-PP as substrate in presence of guanine by Hanes plot analysis
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 520.17, ALogP -0.61, HBA 9, HBD 6, PSA 223.11, QED 0.12
Compound (SMILES): CCc1nc2ccc(N3CCN(Cc4ncc[nH]4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIKey: CHOUEDZBDITYKT-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of glycosylated human ATX using LPC 16:0 as substrate after 30 mins by luminescence assay
Measurement: IC50 > 4100 nM (pChEMBL 5.38700008392334)
Descriptors: MW 516.65, ALogP 4.97, HBA 8, HBD 1, PSA 68.59, QED 0.33
Compound (SMILES): CN1CCN(c2nc(N)nc3[nH]cc(C#N)c23)CC1
InChIKey: HXSZYRBOHVICQP-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of recombinant human N-terminal GST-tagged IKKalpha (1 to 745 residues) expressed in baculovirus expression system using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 257.3, ALogP 0.16, HBA 6, HBD 2, PSA 97.86, QED 0.76
Compound (SMILES): CC(C)CCN1N=NC(=O)C1C
InChIKey: UWJVDLYICXKWOJ-UHFFFAOYSA-N
Target: Sortilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q99523
Assay: Displacement of [3H]-neurotensin from human His6-tagged sortilin pretreated for 30 mins followed by [3H]-neurotensin addition after 6 hrs measured for 360 secs by SPA
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 169.23, ALogP 1.63, HBA 3, HBD 0, PSA 45.03, QED 0.64
Compound (SMILES): CC(=O)N1CCN(c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccc2C(F)(F)F)C(=O)C1(C)C
InChIKey: WZPCAKBVBITGNM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: ADP-Glo Format PI3K Assay: The ADP-Glo format PI3K assays were performed in Proxiplate 384-well plates (Perkin Elmer #6008280). The final assay volume was 2 μl prepared from 1 μl additions of enzyme/PIP2:PS lipid (Invitrogen #PV5100) mixture and 1 μl ATP (provided in kit, Promega #V9101) and test compounds in assay buffer (50 mM HEPES pH 7.5, 3 mM MgCl2, 100 mM NaCl, 0.5 mM EGTA, 2 mM DTT, 0.03% CHAPS). The reaction was initiated by the combination of enzyme/lipid, ATP, and test compounds. The reaction mixture was incubated at room temperature for 30 minutes (PI3K Alpha, Beta, Gamma) or 3 hours for PI3K Delta. ADP-Glo (2 μl), followed by Kinase Detection reagent (4 μl), were added to reactions following the initial incubation and allowed to incubate 40 minutes at room temperature. The reaction mixture was analyzed on the TOPCOUNT (Perkin Elmer). Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of enzyme in the assays are PI3K Alpha [0.5 nM], PI3K Beta [2 nM], PI3K Gamma [20 nM], PI3K Delta [0.5 nM]. ATP final concentrations are as follows: for Alpha [10 μM], for Beta [12.5 μM], for Gamma [6.5 μM], for Delta [100 μM]. Lipid final concentration was the same for all enzymes, [25 μM]. Dose response curves were generated to determine the concentration required to inhibit 50% of activity. Compounds were dissolved at 0.12 mM in dimethylsulfoxide (DMSO) and evaluated at eleven concentrations. The IC50 values were derived by non-linear regression analysis.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 514.43, ALogP 3.99, HBA 6, HBD 1, PSA 96.83, QED 0.52
Compound (SMILES): O=c1nc(-c2ccncc2)cc(-c2cccs2)[nH]1
InChIKey: JIRZCNPECILYJJ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 5 mins followed by substrate addition by UV-Vis spectrophotometric assay
Measurement: IC50 = 6450 nM (pChEMBL 5.190000057220459)
Descriptors: MW 255.3, ALogP 2.56, HBA 4, HBD 1, PSA 58.64, QED 0.77
Compound (SMILES): C[N+](C)(C)CCc1cccc(Cl)c1.O=C[O-]
InChIKey: MWNJQUUKDDTEBF-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M1 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 198.72, ALogP 2.59, HBA 0, HBD 0, PSA 0, QED 0.66
Compound (SMILES): Cc1ccc(OC2CCN(c3c(C#N)cnc4cc(F)c(F)cc34)CC2)cn1
InChIKey: XHSOUMZCMNOQPF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 380.4, ALogP 4.14, HBA 5, HBD 0, PSA 62.04, QED 0.68
Compound (SMILES): CCOC(=O)C1=C(CN2CCO[C@H](C)[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br
InChIKey: JCYVCUQLJYFUFA-HQOQDVMHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by manual-patch-clamp electrophysiology assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 567.44, ALogP 3.13, HBA 9, HBD 2, PSA 113.35, QED 0.49
Compound (SMILES): O=C(Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1)C1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3
InChIKey: ZUYTYXOKIWZBIE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system by Z'-Lyte assay
Measurement: IC50 = 32.35 nM (pChEMBL 7.489999771118164)
Descriptors: MW 561.08, ALogP 6.98, HBA 7, HBD 2, PSA 94.6, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2C(=O)c3ccc(C(=O)Nc4ccc(I)cc4C(=O)O)cc3C2=O)cc1
InChIKey: FYNZGNAZSRGPAF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 619.39, ALogP 2.73, HBA 6, HBD 3, PSA 163.94, QED 0.27
Compound (SMILES): Cc1nc2ccccn2c(=O)c1CCN1CCN(c2cccc3sccc23)CC1
InChIKey: UOXWVJAPLQMAAN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: IC50 = 3.29 nM (pChEMBL 8.479999542236328)
Descriptors: MW 404.54, ALogP 3.58, HBA 6, HBD 0, PSA 40.85, QED 0.52
Compound (SMILES): C#Cc1cc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)ccc1C
InChIKey: BYPNAYSWCCERGN-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild type KIT (unknown origin) using biotinylated poly-Glu-Tyr as substrate preincubated for 30 mins followed by substrate addition in presence of ATP by TR-FRET assay
Measurement: IC50 = 230.7 nM (pChEMBL 6.639999866485596)
Descriptors: MW 415.46, ALogP 3.99, HBA 3, HBD 1, PSA 35.58, QED 0.77
Compound (SMILES): CC(C)Oc1ccc(-n2cc(C(=O)O)nn2)cc1C#N
InChIKey: SZCGSUMYAAEZER-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid production using xanthine as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 6240 nM (pChEMBL 5.210000038146973)
Descriptors: MW 272.26, ALogP 1.62, HBA 6, HBD 1, PSA 101.03, QED 0.91
Compound (SMILES): O=c1nc(N2CCOCC2)oc2c(-c3ccc(Cl)cc3)c(OCc3ccncc3)ccc12
InChIKey: MAFYZRVCSXDFAR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of wild type PI3K-delta (unknown origin) assessed as decrease in ATP consumption using phosphotidylinositol bisphosphate and ATP measured after 60 mins by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 449.89, ALogP 4.32, HBA 7, HBD 0, PSA 77.69, QED 0.45
Compound (SMILES): CCOC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)OCC
InChIKey: NKLNQPKAQOZYMO-CQSZACIVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured for 5 mins by UV-Vis spectrophotometric method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.37, ALogP 2.19, HBA 6, HBD 1, PSA 90.93, QED 0.55
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N3)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: HVBZLHVDVZDQMN-UIKWXTRDSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human TACE extracellular domain (215 to 671 residues) assessed as inhibition of proteolytic activity preincubated for 30 mins prior to addition of Mca-Pro-Leu-Ala-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Arg-NH2 as substrate measured every 2 mins for 3 hrs by fluorescence analysis
Measurement: IC50 = 1145 nM (pChEMBL 5.940000057220459)
Descriptors: MW 2083.54
Compound (SMILES): COc1ccc(C2c3ccccc3N(C)c3ccccc32)cc1
InChIKey: QNQDKAUOHMKICR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 301.39, ALogP 4.96, HBA 2, HBD 0, PSA 12.47, QED 0.66
Compound (SMILES): CCCCC(NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1)C(=O)C(N)=O
InChIKey: PUIBUGKARJIONT-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes calpain-1 using Suc-Leu-Tyr-AMC as substrate by kinetic fluorescence assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 405.46, ALogP 2.28, HBA 6, HBD 2, PSA 119.97, QED 0.53
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC#Cc4ccc(OC(F)(F)F)cc4)c3)nc2n(CC)c1=O
InChIKey: JCXQLVRUQRPYFN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine A2B receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 486.45, ALogP 3.13, HBA 8, HBD 1, PSA 99.73, QED 0.42
Compound (SMILES): O=C1C=CC(=O)c2c1ccc1c2c(=O)[nH]c2ccc(F)cc21
InChIKey: VGGFGFHORMAQLE-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of recombinant human full length GST-tagged CDC25A expressed in Escherichia coli BL21-DE3 pLysS using 3-O-methylfluorescein phosphate as substrate after 2 hrs by fluorimetric analysis
Measurement: IC50 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 293.25, ALogP 2.76, HBA 3, HBD 1, PSA 67, QED 0.65
Compound (SMILES): Oc1ccc2c(c1)C13CCN(CC4CC4)C(C2)C12CCC1C3[C@@H](CN1c1cnccn1)C2
InChIKey: BGPUMDXLINMSER-FTBJKECHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human recombinant KOR expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 428.58, ALogP 3.77, HBA 5, HBD 1, PSA 52.49, QED 0.81
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCCC23CCCN2CCC3)cc1F
InChIKey: BCJSACZNOMLHOD-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of 50% inactivated human Nav1.5alpha 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 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 444.99, ALogP 4.17, HBA 6, HBD 2, PSA 74.33, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCCCNC(=O)C[C@H](SCc1ccc(Cl)c(Cl)c1)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: ZCDCOHCSOFJOSH-CCMSRGMGSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Escherichia coli BL21 (DE3) using Abz-GVLK(glutaryl)AY(NO2)GV-NH2 as substrate in presence of NAD+ by fluorescence assay
Measurement: IC50 = 739.6 nM (pChEMBL 6.130000114440918)
Descriptors: MW 1258.29
Compound (SMILES): COC(=O)[C@H]1[C@](C)([C@@H](CCOC(C)=O)C(=O)OC)CC[C@H]2C(=O)O[C@H](c3ccoc3)C[C@]12C
InChIKey: ZUNDGGWPEYCOHU-JVFZSLGPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa-type opioid receptor expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation after 30 mins in presence of forskolin by luminescence-based HitHunter cAMP assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 464.51, ALogP 3.22, HBA 9, HBD 0, PSA 118.34, QED 0.44
Compound (SMILES): COc1ccc(NC2CCc3c(sc4ncn(Cc5cccc6cccnc56)c(=O)c34)C2)cc1
InChIKey: CZPGJPOMOKBBIZ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 end residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 468.58, ALogP 5.03, HBA 7, HBD 1, PSA 69.04, QED 0.39
Compound (SMILES): CCn1nccc1S(=O)(=O)N1CC[C@H]2Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1
InChIKey: RFYMEGWBKGYHNO-PPHZAIPVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human HepG2 cells assessed as inhibition of dexamethasone-induced tyrosine amino transferase activity preincubated for 30 mins followed by dexamethasone addition measured after 20 hrs
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 602.61, ALogP 4.32, HBA 8, HBD 0, PSA 102.98, QED 0.24
Compound (SMILES): Cn1c(=O)ccc2cc(NS(=O)(=O)C3CCCCC3)ccc21
InChIKey: UMRRBVHBQSIHDB-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of human BRPF1 (627 to 740 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 320.41, ALogP 2.61, HBA 4, HBD 1, PSA 68.17, QED 0.94
Compound (SMILES): O=C(c1ccccc1)c1ccc2n1CCC2C(=O)NCCOc1ccc2ccc(=O)oc2c1
InChIKey: SUBMPIYHZWMMCK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 442.47, ALogP 3.51, HBA 6, HBD 1, PSA 90.54, QED 0.27
Compound (SMILES): CCCN(CCCCOc1ccn2nccc2c1)[C@@H]1CCc2c(O)cccc2C1
InChIKey: IWAHIMCMPBOXKG-HXUWFJFHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human Dopamine D1 receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 393.53, ALogP 4.47, HBA 5, HBD 1, PSA 50, QED 0.55
Compound (SMILES): C1CC(C2C3CC4CC(C3)CC2C4)CCN1
InChIKey: YDFAFADPISPSEC-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of Influenza A virus A/Udorn/72 wild-type M2 proton channel expressed in Xenopus laevis oocytes at pH 5.5 after 2 mins at -20 mV holding potential by two-electrode voltage clamp assay
Measurement: IC50 = 45300 nM (pChEMBL 4.340000152587891)
Descriptors: MW 219.37, ALogP 3.06, HBA 1, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): Sc1cccc2ccccc12
InChIKey: SEXOVMIIVBKGGM-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: Inhibition of 26S proteasome regulatory subunit RPN11 deubiquitinating activity in human erythrocytes using Ub4-pepOG protein substrate preincubated for 1 hr followed by substrate addition measured after 80 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 160.24, ALogP 3.13, HBA 1, HBD 1, PSA 0, QED 0.56
Compound (SMILES): CCCSc1nc(Sc2ccccn2)c2nnn(C3CCCC3)c2n1
InChIKey: WCHDMLUVBAJIMK-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of full length recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21(DE) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 = 1153 nM (pChEMBL 5.940000057220459)
Descriptors: MW 372.52, ALogP 4.38, HBA 8, HBD 0, PSA 69.38, QED 0.36
Compound (SMILES): Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCC(C#N)CC3)cc2)[C@@H](N(C)C)C1
InChIKey: JTNSIVBJGJOJKD-RSXGOPAZSA-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 assay explorer integrated LanthaScreen TR-FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 420.58, ALogP 4.4, HBA 4, HBD 0, PSA 33.51, QED 0.72
Compound (SMILES): O=C(O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccccc1
InChIKey: SBAAVYXBNCUZEH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human GAL4-fused PPARalpha LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 956 nM (pChEMBL 6.019999980926514)
Descriptors: MW 377.85, ALogP 3.94, HBA 4, HBD 1, PSA 76.37, QED 0.71
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC[C@H]2CCC[C@@H](O)C2)cc1F
InChIKey: IGVXQZZYKDNDIF-WDEREUQCSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 419.93, ALogP 3.7, HBA 6, HBD 3, PSA 91.32, QED 0.66
Compound (SMILES): CCN(CCCCOc1cc(O)c2c(=O)c3ccccc3sc2c1)Cc1ccccc1
InChIKey: SVHWONMKISTAFG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 433.57, ALogP 5.8, HBA 5, HBD 1, PSA 49.77, QED 0.27
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCc2ccc(S(N)(=O)=O)cc2F)cc1
InChIKey: PAIQUSCTDOLKJZ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 364.44, ALogP 2.7, HBA 3, HBD 2, PSA 89.26, QED 0.87
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3ccccc3C(N)=O)cc12
InChIKey: KFVPABDXNXQFRD-SANMLTNESA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 48.8 nM (pChEMBL 7.309999942779541)
Descriptors: MW 463.54, ALogP 4.84, HBA 5, HBD 4, PSA 116.92, QED 0.28
Compound (SMILES): Cc1cc(C)n(C[C@H]2O[C@@H](n3cnc4c(N[C@@H]5CCOC5)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: GGKFOSNIHINDFM-BYMDKACISA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor expressed in CHO cell membranes after 3 hrs
Measurement: Ki = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 415.45, ALogP 0.16, HBA 11, HBD 3, PSA 132.37, QED 0.53
Compound (SMILES): O=C(C(=S)N1CCOCC1)c1cccc([N+](=O)[O-])c1
InChIKey: SQYBUJOWULREBN-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of recombinant human C-terminal His-tagged PHGDH (1 to 533 residues) expressed in Escherichia coli assessed as reduction in NADH formation using 3-phosphoglycerate as substrate in presence of NAD+ by resorufin fluorescence based PSAT1/diaphorase/PSPH coupled enzyme assay
Measurement: IC50 = 88100 nM (pChEMBL 4.050000190734863)
Descriptors: MW 280.3, ALogP 1.44, HBA 5, HBD 0, PSA 72.68, QED 0.36
Compound (SMILES): N[C@H]1CC[C@](CCOc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)(c2ccc(Cl)cc2)CC1
InChIKey: USIAWHSRJOGWQW-CIEDQVTBSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in peak inward current at -60 mV holding potential measured after 600 secs by IonWorks Barracuda patch-clamp assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 529.03, ALogP 4.88, HBA 7, HBD 2, PSA 107.2, QED 0.43
Compound (SMILES): O=S(=O)(Nc1cscn1)c1cc(Cl)c(OC[C@@H]2NCCC=C2c2ccc(F)cc2)cc1F
InChIKey: HBSNNSVWXZBHJG-SFHVURJKSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in CHO-K1 cells at -120 mV holding potential incubated over 5 mins measured at 15 secs interval by Qpatch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.98, ALogP 4.7, HBA 6, HBD 2, PSA 80.32, QED 0.49
Compound (SMILES): CC1CCC(C(=O)NCC2NCCc3ccccc32)CC1
InChIKey: HEBXDRCQODBJLQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells co-expressing Galpha 15 assessed as increase in intracellular calcium release incubated for 1 measured every 1.52 secs for 90 secs by FLIPR assay
Measurement: EC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 286.42, ALogP 2.82, HBA 2, HBD 2, PSA 41.13, QED 0.9
Compound (SMILES): COc1cccc(Nc2ncnc3c2ncn3[C@H]2C[C@@H](NC(=O)c3cccc(C)n3)C2)c1
InChIKey: HCRMONBJZIFRIR-CALCHBBNSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/CyclinA (unknown origin) using ULingt-4E-BP as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 429.48, ALogP 3.42, HBA 8, HBD 2, PSA 106.85, QED 0.48
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC4CCN(c5ccc(OC(F)(F)F)cc5)C4)c3)nc2n(CCC)c1=O
InChIKey: OGHYOKLVZVPKOU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine receptor A2b expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 545.57, ALogP 3.99, HBA 9, HBD 1, PSA 102.97, QED 0.34
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCc2ccc(COc3ccc(/C=C/S(=O)(=O)OCC)cc3)c(C(=O)Nc3ccc(Oc4ccc(-c5ccccc5)cc4)cc3)c2)cc1
InChIKey: MLQBNUCBCXWMME-FUEWEDNTSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of recombinant TCPTP (unknown origin) using pNPP as substrate measured after 30 mins
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 845.99, ALogP 10.23, HBA 10, HBD 1, PSA 143.53, QED 0.08
Compound (SMILES): COc1cccc(-c2nc(Nc3cccc(C#N)c3)c3cccnc3n2)c1
InChIKey: RWITWHYNDWFZMS-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells assessed as increase in accumulation of Hoechst 33342 preincubated for 30 mins followed by Hoechst 33342 addition measured every 60 secs for 120 mins by fluorescence assay
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 353.39, ALogP 4.32, HBA 6, HBD 1, PSA 83.72, QED 0.59
Compound (SMILES): CCCN1CCN(c2ccc(O)c3c2OCCO3)CC1
InChIKey: AIANRSPJEBRESY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human D1R expressed in HEK293T cell membranes
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 278.35, ALogP 1.7, HBA 5, HBD 1, PSA 45.17, QED 0.91
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccc(C(C)(C)O)nc2)C3)ccc2c1COC2=O
InChIKey: FJBMOIMZQQXMID-QHCPKHFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 465.59, ALogP 3.31, HBA 7, HBD 2, PSA 86.13, QED 0.66
Compound (SMILES): O=C(/C=C/c1cnccc1-c1cnsc1)Nc1ccc(CN2CCOCC2)cc1
InChIKey: WWGYFGUZQDCDTE-ZZXKWVIFSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer 236 binding to full length N terminal GST-tagged human CDK8 (1 to 464 end residues) /CycC ( 1 to 283 end residues) expressed in baculovirus expression system after 60 min by TR-FRET assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 406.51, ALogP 3.69, HBA 6, HBD 1, PSA 67.35, QED 0.63
Compound (SMILES): COc1cccc(-c2nc(Nc3cccc(C(F)(F)F)c3)c3cccnc3n2)c1
InChIKey: LJULRQVWBFAEFY-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells assessed as increase in accumulation of Hoechst 33342 preincubated for 30 mins followed by Hoechst 33342 addition measured every 60 secs for 120 mins by fluorescence assay
Measurement: IC50 = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 396.37, ALogP 5.46, HBA 5, HBD 1, PSA 59.93, QED 0.5
Compound (SMILES): O=C(CS)NCCCCCCn1ccc2cc(F)c(Cl)cc21
InChIKey: RTEHDWCEVNBWHB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using RHKKAc as substrate by fluorescence assay
Measurement: IC50 = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 342.87, ALogP 4.04, HBA 3, HBD 2, PSA 34.03, QED 0.55
Compound (SMILES): CCOC(=O)CC[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)/C=C/c1ccc(F)c(F)c1)C(=O)OCC
InChIKey: HHSKQFDSINQUAK-UYGCOELJSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at human NOD2 expressed in HEK-Blue cells assessed as induction of NF-kB transcriptional activity after 18 hrs by SEAP reporter gene assay
Measurement: EC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 573.59, ALogP 2.21, HBA 7, HBD 3, PSA 139.9, QED 0.22
Compound (SMILES): CNc1nc(NCCc2ccc(OC)c(OC)c2)c2ccccc2n1
InChIKey: CAYWTKCBFPBSRM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 60 to 300 secs by Ellman's method
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 338.41, ALogP 3.34, HBA 6, HBD 2, PSA 68.3, QED 0.69
Compound (SMILES): CC/C(=C\c1ccc(Oc2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1)C(=O)O
InChIKey: FUIXRRABQJPEAL-DTQAZKPQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of selective estrogen receptor alpha degradation in human MCF7 cells harboring TK-ERE-Luc assessed as reduction in estradiol-induced transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 432.5, ALogP 6.65, HBA 5, HBD 3, PSA 86.99, QED 0.3
Compound (SMILES): Nc1c2c(nc3c1C(c1ccccc1F)c1ccc4cccnc4c1O3)CCCC2
InChIKey: SQQDLLGEQWLTLB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine as substrate pretreated for 10 mins followed by substrate addition measured after 15 mins by spectrophotometry based Ellman method
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 397.45, ALogP 5.52, HBA 4, HBD 1, PSA 61.03, QED 0.4
Compound (SMILES): CSCC[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: IGMWLWPJMBCOLN-HXUWFJFHSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) measured after 40 mins by Kinase Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 520.03, ALogP 5.75, HBA 7, HBD 3, PSA 105.24, QED 0.35
Compound (SMILES): Cc1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)cc4)CCC3)no2)[nH]n1
InChIKey: IMTBBQKIJHZMFT-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 373.42, ALogP 3.28, HBA 7, HBD 2, PSA 119.4, QED 0.56
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1C/C=C\C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: UZKWOZZMTQYKSD-FPCWHXEGSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-[Nle75, Tyr77] Pyr1-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes after 1 hr by gamma-counting method
Measurement: Ki = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 1497.77
Compound (SMILES): NS(=O)(=O)Oc1ccc2cc(-c3ccc(NC(=O)Cc4ccccc4)cc3)c(=O)oc2c1
InChIKey: JJWODHDNRDMQMX-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human placenta steroid sulfatase using p-nitrophenyl sulfate as substrate after 15 mins
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 450.47, ALogP 3.22, HBA 6, HBD 2, PSA 128.7, QED 0.43
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCC(c3cccc4sccc34)CC1)CCCC2O
InChIKey: YYHRMWYQOMFFHW-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 = 34.1 nM (pChEMBL 7.46999979019165)
Descriptors: MW 423.58, ALogP 4.02, HBA 6, HBD 1, PSA 58.36, QED 0.69
Compound (SMILES): CCC(=O)Nc1ccc(OC)c(Nc2cc(-c3[nH]c(SC)nc3-c3ccc(F)cc3)ccn2)c1
InChIKey: MALZDUNFVXBWQG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR L858R mutant (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 15 mins by HTFR assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 477.57, ALogP 6.1, HBA 6, HBD 3, PSA 91.93, QED 0.27
Compound (SMILES): CC(=O)N1CCC(S)(C(=O)CC(Cc2ccc(Br)cc2)C(=O)O)CC1
InChIKey: GRBXNVSCJGGIKX-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of recombinant human neprilysin using Suc-Ala-Ala-Phe-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 428.35, ALogP 2.96, HBA 4, HBD 2, PSA 74.68, QED 0.68
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Oc3ccc(Cl)cc3)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: NQJXRIPPYAKBKI-UHFFFAOYSA-M
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Antagonist activity at human P2Y4 receptor transfected in human 1321N1 cells assessed as inhibition of UTP-activated intracellular calcium mobilization preincubated for 30 mins followed by UTP addition by fluo-4-dye based fluorescence assay
Measurement: IC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 520.95, ALogP 5.48, HBA 7, HBD 3, PSA 135.79, QED 0.2
Compound (SMILES): Cc1ccc2nc(-c3ccccc3C)c(NCc3ccccc3)n2c1
InChIKey: XAIBOTOTCQJXJL-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 327.43, ALogP 5.23, HBA 3, HBD 1, PSA 29.33, QED 0.56
Compound (SMILES): CCCCc1nnc2sc(-c3cc(C)nc4ccccc34)nn12
InChIKey: SEMWAAPEVYVPDI-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of recombinant human N-terminal His-tagged dCTPase 1 expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by malachite green reagent based assay
Measurement: IC50 = 5610 nM (pChEMBL 5.25)
Descriptors: MW 323.43, ALogP 4.05, HBA 6, HBD 0, PSA 55.97, QED 0.57
Compound (SMILES): Cc1c(CC(=O)O)c2ccccc2n1Cc1ccc(S(C)(=O)=O)cc1
InChIKey: SPFNZISNUPAYKM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at DP2 receptor in human whole assessed as inhibition of DK-PGD2-induced eosinophils shape change preincubated for 5 mins followed by DK-PGD2 addition measured after 5 mins by flow cytometry
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 357.43, ALogP 3.03, HBA 4, HBD 1, PSA 76.37, QED 0.76
Compound (SMILES): COc1ccc2ccc(=O)n(C[C@H](N)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)CO3)c2n1
InChIKey: GRWVMPJVTIWGHC-SQNIBIBYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction of K+ current
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 480.53, ALogP 0.8, HBA 10, HBD 3, PSA 142.62, QED 0.45
Compound (SMILES): COC(=O)CC[C@H]1NC(=O)c2cc(Oc3cccc(N(C)C)c3)c(NC(=O)COCc3cccc(Br)c3)cc2NC1=O
InChIKey: PJUZEKNSYQMUFS-HSZRJFAPSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK-blue cells assessed as inhibition of C12-iE-DAP-stimulated cell activation preincubated for 3 hrs followed by C12-iE-DAP addition measured after 20 hrs by by SEAP reporter gene assay
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 639.5, ALogP 4.47, HBA 8, HBD 3, PSA 135.3, QED 0.26
Compound (SMILES): CN1CCN(c2nc(N)nc(Cc3ccncc3)n2)CC1
InChIKey: MVZOXYVFFSDOFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cells
Measurement: Ki = 1828 nM (pChEMBL 5.739999771118164)
Descriptors: MW 285.36, ALogP 0.19, HBA 7, HBD 1, PSA 84.06, QED 0.86
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc2[nH]c(=O)n(O)c(=O)c2c1
InChIKey: TVKIRVYPJXUSLI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 300.6 nM (pChEMBL 6.519999980926514)
Descriptors: MW 312.29, ALogP 1.57, HBA 5, HBD 4, PSA 116.22, QED 0.54
Compound (SMILES): Cc1ccc2[nH]cc(C3CC(=O)NC3=O)c2c1
InChIKey: ZTMWAQCZCKYMIC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO-1 using L-Trp as substrate after 15 mins by PDMAB-based assay
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 228.25, ALogP 1.61, HBA 2, HBD 2, PSA 61.96, QED 0.73
Compound (SMILES): O=C(Nc1ccccc1)c1cc2sccc2n1S(=O)(=O)c1ccccc1
InChIKey: ISTQRGZRHQCOQL-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using biotinylated H3K4me1 peptide as substrate preincubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.47, ALogP 4.19, HBA 5, HBD 1, PSA 68.17, QED 0.58
Compound (SMILES): COc1cccc2nccc(Nc3cc(-c4nc(C)ccc4F)ncc3C)c12
InChIKey: JZIQEQUBVSUUPN-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant N-terminal GST tagged human ALK5 (200 to 503 residues) expressed in baculovirus expression system using FAM-NH2-KVLTQMGSPSIRCSS[PO4]VS peptide as substrate after 90 mins by LanthaScreen TR-FRET assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 374.42, ALogP 5.2, HBA 5, HBD 1, PSA 59.93, QED 0.53
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3cn(C)c4ccccc34)c3c(N)ncnc32)C1
InChIKey: KFYRXHYWURCCBT-CQSZACIVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type N-terminal GST-fused human EGFR cytoplasmic domain expressed in baculovirus expression system preincubated for 30 mins followed by ATP and TK-substrate addition measured after 25 mins by HTRF assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 401.47, ALogP 2.92, HBA 7, HBD 1, PSA 94.86, QED 0.53
Compound (SMILES): CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(N)=O
InChIKey: OCTNHAVNRLEEHJ-XJZSZEIDSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]SDF-1alpha from ACKR3 (unknown origin) expressed in CHO cells after 1 hr by scintillation counting method
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 807.96, ALogP 1.1, HBA 7, HBD 9, PSA 260.73, QED 0.06
Compound (SMILES): Clc1cc(-c2ccnc(N3CCNCC3)c2)cc(Cl)c1OCc1nccs1
InChIKey: IFBIOHRVJAMCGL-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using [3H]-myristoyl-coA/biotinylated CAP5.5 as substrate after 15 mins by scintillation/luminescence counting method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 421.35, ALogP 4.5, HBA 6, HBD 1, PSA 50.28, QED 0.66
Compound (SMILES): COc1ccc(/C=C/CN(C)Cc2ccc3c(c2)CCO3)c(F)c1.Cl
InChIKey: OEKXZWKAERKNEP-BJILWQEISA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis
Measurement: IC50 = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 327.4, ALogP 3.91, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): Nc1ncc(-c2cn3c4c(nc3c(N3CCOCC3)n2)CN(C(=O)c2ccc(F)cc2)CC4)cn1
InChIKey: IWVNGHIFTPGMQQ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full-length human p110alpha (1 to 1068 end residues)/N-terminal GST-tagged p85alpha (1 to 724 end residues) expressed in baculovirus expression system
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 474.5, ALogP 1.94, HBA 9, HBD 1, PSA 114.77, QED 0.48
Compound (SMILES): Nc1cc(Nc2cc(Cl)c3n(c2=O)C2(CCCC2)NC3=O)ncn1
InChIKey: JEOHNIZYSBQLBI-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of full length GST-tagged recombinant human MNK1 expressed in insect cells using Ac-TATKSGSTTKNR-NH2 as substrate preincubated for 5 mins followed by ATP addition measured after 40 mins by ADP-Glo assay
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 346.78, ALogP 1.59, HBA 7, HBD 3, PSA 114.93, QED 0.76
Compound (SMILES): N#Cc1ccc(-c2cccc3ncnn23)c(F)c1F
InChIKey: PAQNXWWTZCDJGC-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of full length HIF-PHD1 (unknown origin) expressed in baculovirus infected sf9 cells using DLDLEMLAPYIPMDDDFQL/2-Oxoglutarate as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 256.21, ALogP 2.55, HBA 4, HBD 0, PSA 53.98, QED 0.67
Compound (SMILES): COC(=O)[C@@H]1O[C@@H]2O[C@H]1C(=S)N(Cc1ccccc1)[C@H]2Cc1ccccc1
InChIKey: HGVYFGCVHYTRII-OOSNJVJTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) pre-incubated for 10 mins before addition of fluorescent substrate HiLyte FluorTM 488-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys and measured over 30 mins
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 383.47, ALogP 2.72, HBA 5, HBD 0, PSA 48, QED 0.58
Compound (SMILES): CCN(CC)CCCCCCOc1ccc(/C=C/C(=O)Nc2ccccc2)cc1OC
InChIKey: SUHSTQZPQZATNC-FBMGVBCBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine iodide as substrate after 25 mins by Ellmann method
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 424.59, ALogP 5.63, HBA 4, HBD 1, PSA 50.8, QED 0.32
Compound (SMILES): N#Cc1ncc(F)c(N(CCOc2ccccc2)Cc2ccc3c(c2)OCO3)n1
InChIKey: YQNBIFUKFDRBSV-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L by fluorescence assay based Cheng-Prusoff equation analysis
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 392.39, ALogP 3.3, HBA 7, HBD 0, PSA 80.5, QED 0.61
Compound (SMILES): COc1ccc2c(n1)CCN(C(=O)N1CC(CC(=O)O)C1)[C@H]2C(=O)Nc1cc(F)c2c(c1)CCC2(C)C
InChIKey: QIUTYGSXGXDJEI-XMMPIXPASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY-labeled lingand from human N-terminal 6x polyHis-tagged RORgammat LBD (261 to 494 residues) expressed in Escherichia coli BL21 after 20 mins by TR-FRET assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 510.57, ALogP 3.52, HBA 5, HBD 2, PSA 112.07, QED 0.64
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4cncc(F)c4o3)NC(=O)NC1=O)C2
InChIKey: GMSRLCIXQIMHEQ-FQEVSTJZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of catalytic domain TACE (unknown origin) by FRET assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 410.36, ALogP 1.67, HBA 6, HBD 2, PSA 113.77, QED 0.63