lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1CCC[N+]1(C)CC2.[I-]
InChIKey: DYXDGMZLSAHNNL-MRTSDAHRSA-M
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Antagonist activity at mouse alpha4beta2 nAChR expressed in HEK293 cells assessed as inhibition of (S)-nicotine-induced current response measured up to 90 secs by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.35, ALogP 2.54, HBA 2, HBD 0, PSA 18.46, QED 0.75
Compound (SMILES): c1cncc(CN(CCCCN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)Cc2cccnc2)c1
InChIKey: CFJSRSLPNHMHBB-NOCHOARKSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Agonist activity at CXCR4 in human CCRF-CEM cells assessed as induction of Ca2+ flux measured for 90 secs by calcium dye-based fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 546.76, ALogP 5.75, HBA 6, HBD 1, PSA 57.18, QED 0.23
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)[C@@H]2NCCN(Cc3ccccc3)C2=O)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIKey: XFQJUBHCQDVLTG-AVSSONEDSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D (unknown origin)
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 697.86, ALogP 3.28, HBA 7, HBD 4, PSA 148.15, QED 0.17
Compound (SMILES): C[C@@H]1CC[C@@H](Oc2nccc3c2C(=O)OC3(C)C)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: GUWWYBWZNZHGRM-HZPDHXFCSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHOK1 cells assessed as reduction in orexin A-induced calcium flux preincubated followed by orexin A addition by FLIPR assays
Measurement: IC50 = 8287 nM (pChEMBL 5.079999923706055)
Descriptors: MW 447.5, ALogP 3.14, HBA 8, HBD 0, PSA 99.44, QED 0.57
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCC(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1
InChIKey: GWDIEKMJVLZAJF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cell membranes after 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 532.63, ALogP 4.87, HBA 5, HBD 0, PSA 56.75, QED 0.45
Compound (SMILES): C#CCN(CCCCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1
InChIKey: JWNNVZINYHGLQY-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum BChE using butyrylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 374.48, ALogP 3.98, HBA 3, HBD 0, PSA 40.62, QED 0.36
Compound (SMILES): COC(=O)CCCCN1C(=O)[C@H](CCSC)N=C(c2ccccc2)c2ccccc21
InChIKey: XWTLBJATJCSEOM-FQEVSTJZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human KDAC6 using FITC-labeled histone H4 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.57, ALogP 4.34, HBA 5, HBD 0, PSA 58.97, QED 0.44
Compound (SMILES): O=C(/C=C/c1ccccc1F)c1ccc[nH]1
InChIKey: PWVROMLXCZFXEC-BQYQJAHWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 bound to yeast microsomal membrane using 7-ethoxy-methyloxy-3-cyanocoumarin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 215.23, ALogP 3.05, HBA 1, HBD 1, PSA 32.86, QED 0.62
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3sc(CN4CCC(n5cnnc5C(F)(F)F)CC4)cc3n2)c1
InChIKey: FQONYOQKVJPKAD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of ATP by HTRF method
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 545.59, ALogP 4.35, HBA 10, HBD 1, PSA 92.43, QED 0.4
Compound (SMILES): CCCNS(=O)(=O)c1ccccc1C(=O)O
InChIKey: JVQOSYRZNGRILD-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase-12 assessed as reduction in CO2 hydration preincubated for 10 mins measured for 5 to 10 secs by stopped flow assay
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 243.28, ALogP 1.07, HBA 3, HBD 2, PSA 83.47, QED 0.81
Compound (SMILES): N#Cc1c(N)nc(N)nc1N[C@H](c1nc2c(Cl)cc(F)cc2c(=O)n1-c1cc[nH]n1)C1CC1
InChIKey: GAAUVDDBVNELFU-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human full length PI3Kgamma using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 632 nM (pChEMBL 6.199999809265137)
Descriptors: MW 466.87, ALogP 2.29, HBA 10, HBD 4, PSA 177.21, QED 0.34
Compound (SMILES): O=S1(=O)CCC(NCCCCN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)CC1
InChIKey: RLDXRZALYBNDPT-SXOMAYOGSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Agonist activity at CXCR4 in human CCRF-CEM cells assessed as induction of Ca2+ flux measured for 90 secs by calcium dye-based fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 496.72, ALogP 3.42, HBA 6, HBD 2, PSA 74.33, QED 0.52
Compound (SMILES): Cn1c(=O)ccc2cc(NS(=O)(=O)c3ccc(C#N)c(Cl)c3)ccc21
InChIKey: HHQVWOAKOPBQDP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of human BRD9 expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 373.82, ALogP 2.86, HBA 5, HBD 1, PSA 91.96, QED 0.76
Compound (SMILES): Cl.NCc1cc(Oc2cccc(C(=O)N3C[C@@H](O)[C@H](F)C3)c2)nc(C(F)(F)F)c1
InChIKey: WCLUQDIEECAJLM-DTPOWOMPSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of recombinant human LOXL2 expressed in human whole blood assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs followed by substrate addition measured every 2 mins for 1 hr by amplex red reagent-based fluorescence assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 399.34, ALogP 2.51, HBA 5, HBD 2, PSA 88.68, QED 0.77
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5cccc(F)c5)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: CZCUVDQEGPHUNS-MOROJQBDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at recombinant human adenosine A2A receptor expressed in CHO cell membranes assessed as stimulation of adenylyl cyclase activity by [alpha-32P]ATP assay
Measurement: EC50 = 31.3 nM (pChEMBL 7.5)
Descriptors: MW 475.87, ALogP 1.23, HBA 12, HBD 3, PSA 148.92, QED 0.35
Compound (SMILES): CNC(=O)[C@H]1[Se][C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: JTDCLAWQNXCGLV-PFHKOEEOSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Competitive binding affinity to GST-tagged human PPARdelta LBD incubated for 1 to 6 hrs by TR-FRET assay
Measurement: EC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 607.7
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCc3cc(O)ccc3C2c2ccccc2)cc1
InChIKey: DBLFHVJPOMZCBH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 408.48, ALogP 2.83, HBA 4, HBD 2, PSA 100.7, QED 0.7
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(N[C@@H]3CCOC3)ncnc21
InChIKey: GAKZQUAKTMXYIH-BAYCTPFLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at recombinant human adenosine A1 receptor expressed in CHO cell membranes assessed as stimulation of adenylyl cyclase activity in presence of [alpha-31P]ATP
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 355.78, ALogP -0.11, HBA 9, HBD 3, PSA 114.55, QED 0.65
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(NC5CCCC5)nc4C(F)(F)F)n3)nc2)CC1
InChIKey: BXSSOAIGLMVYQR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 532.6, ALogP 4.78, HBA 9, HBD 2, PSA 99.17, QED 0.47
Compound (SMILES): O=C(CC[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: ILXXAOXFXZTQOW-XIFFEERXSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate after 60 mins by microfluidic assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 549.67, ALogP 6.73, HBA 3, HBD 2, PSA 70.56, QED 0.21
Compound (SMILES): C=CC(=O)Nc1cc(Nc2n[nH]c3cc(-c4ccncc4)ccc23)c(OC)cc1N(C)CCN(C)C
InChIKey: ZNDOYFXWRJGTJT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR delE746_A750 mutant in human HCC827 cells assessed as reduction in cell viability after 96 hrs by CellTiterGlo assay
Measurement: EC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 485.59, ALogP 4.5, HBA 7, HBD 3, PSA 98.41, QED 0.28
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCCOc1ccc3oc(=O)ccc3c1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: PBGGJNVDKZVPIY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 catalytic domain preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 31.3 nM (pChEMBL 7.5)
Descriptors: MW 544.99, ALogP 5.14, HBA 7, HBD 1, PSA 99.77, QED 0.21
Compound (SMILES): CC(C)(C)OC(=O)NCCCC[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)O)C1=O
InChIKey: FAXBGWGYGVWXIC-QHCPKHFHSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate after 60 mins by microfluidic assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 507.63, ALogP 5.19, HBA 5, HBD 2, PSA 108.3, QED 0.41
Compound (SMILES): Cn1c(-c2ccnc(NC3CCOCC3)n2)cc2c1CCNC2=O
InChIKey: XLVHYPYVZHGWNO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) in the presence of 60 uM ATP
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 327.39, ALogP 1.36, HBA 6, HBD 2, PSA 81.07, QED 0.89
Compound (SMILES): CCOc1ccc(Nc2nc3cc(C(=O)N(CC)CC)ccc3n2CCC(C)C)cc1
InChIKey: OIFJPDXHVAIHHP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using BTC iodide as substrate preincubated for 4.5 mins followed by substrate addition measured after 2.5 mins by Ellman's method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 422.57, ALogP 5.71, HBA 5, HBD 1, PSA 59.39, QED 0.45
Compound (SMILES): O=C(NO)c1ccc(CN(CCO)C(=O)Cc2ccccc2)cc1
InChIKey: GTFAUKGKYICUDS-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 after 15 mins by trypsin-coupled fluorescence assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 328.37, ALogP 1.37, HBA 4, HBD 3, PSA 89.87, QED 0.53
Compound (SMILES): CNCc1cc(C#N)cc(OCc2ccc3c(C)cc(N)nc3c2)c1
InChIKey: NLOWGCVMDAJXMN-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of recombinant human full-length eNOS expressed in Escherichia coli BL21(DE3) assessed as reduction in nitric oxide production using L-arginine as substrate measured for 5 mins in presence of calmodulin/50 uM H4B by hemoglobin capture assay
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 332.41, ALogP 3.3, HBA 5, HBD 2, PSA 83.96, QED 0.75
Compound (SMILES): N#Cc1c(N[C@H](c2nc3cccc(Cl)c3c(=O)n2-c2cc[nH]n2)C2CC2)nc(N)nc1C(F)F
InChIKey: SVADRSXTQMXCKW-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K p110beta in PTEN-deficient human PC3 cells assessed as decrease in AKT phosphorylation at ser473 after 2 hrs by TR-FRET assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 483.87, ALogP 3.51, HBA 9, HBD 3, PSA 151.19, QED 0.38
Compound (SMILES): C=CC(=O)Nc1cc(Nc2n[nH]c3ccc(-c4cccc5ccccc45)cc23)c(OC)cc1N(C)CCN(C)C
InChIKey: CDXHXBGQBWJDIC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR delE746_A750 mutant in human HCC827 cells assessed as reduction in cell viability after 96 hrs by CellTiterGlo assay
Measurement: EC50 = 1846 nM (pChEMBL 5.730000019073486)
Descriptors: MW 534.66, ALogP 6.26, HBA 6, HBD 3, PSA 85.52, QED 0.18
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2C[C@@H](O)c1ccccc1
InChIKey: FYDXCISEJYSSCH-NRVXSKMLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at Rluc-tagged DOR receptor (unknown origin) expressed in human SH-5YSY cells co-expressing RGFP-fused to Gbeta1 assessed as increase in DOR/G beta1 protein interaction incubated for 5 mins in presence of coelenterazine by BRET assay
Measurement: EC50 = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 337.46, ALogP 3.65, HBA 3, HBD 2, PSA 43.7, QED 0.9
Compound (SMILES): O=C(O)CC[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)NO)C1=O
InChIKey: SILOZEJYMKNNJD-SFHVURJKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 423.47, ALogP 2.78, HBA 5, HBD 3, PSA 119.3, QED 0.33
Compound (SMILES): COc1cc(NC2=NC[C@@]3(CN4CCC3CC4)O2)ncn1
InChIKey: OHUNPVCHRGBDHH-AWEZNQCLSA-N
Target: Nicotinic acetylcholine receptor alpha-1/beta-1/delta/epsilon (PROTEIN COMPLEX), Homo sapiens
UniProt: Q04844
Assay: Agonist activity at alpha1beta1deltaepsilon nAChR (unknown origin) assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.34, ALogP 0.75, HBA 7, HBD 1, PSA 71.87, QED 0.87
Compound (SMILES): C=CCO/N=C1/C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54
InChIKey: WOHVJFQJNVSXAC-FFQJLOJNSA-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 HEK293 cells assessed as inhibition of glycine-induced current at -50 mV holding potential by whole cell patch-clamp method
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 403.48, ALogP 2.26, HBA 5, HBD 0, PSA 54.37, QED 0.44
Compound (SMILES): C[C@]1(C(=O)O)CC[C@@](C)(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn32)CC1
InChIKey: KTQAEYIAPRUAEC-MKPDMIMOSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 552.56, ALogP 5.57, HBA 7, HBD 3, PSA 135.5, QED 0.29
Compound (SMILES): CC(=O)N[C@@H](Cc1csc2ccccc12)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: VVHOGOJXZCVGIT-IHZBLBIESA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 894.86, ALogP 3.46, HBA 8, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): O=S(=O)(Nc1ncc(F)s1)c1cc(Cl)c(NC[C@H]2NCCC=C2c2ccc(F)cc2)cc1F
InChIKey: XLJZYUNHARIFIX-GOSISDBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 37500 nM (pChEMBL 4.429999828338623)
Descriptors: MW 514.98, ALogP 4.87, HBA 6, HBD 3, PSA 83.12, QED 0.42
Compound (SMILES): CC(C)C[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)NO)C1=O
InChIKey: TWJIVSPAODGZQE-FQEVSTJZSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate after 60 mins by microfluidic assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 407.51, ALogP 3.96, HBA 4, HBD 2, PSA 82, QED 0.39
Compound (SMILES): O=C(O)C[C@H]1COC2(CCN(c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)CC2)C1
InChIKey: GXUZUPUMLJASRP-CQSZACIVSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of PXR (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 460.46, ALogP 4.49, HBA 5, HBD 2, PSA 91.34, QED 0.6
Compound (SMILES): CC(C(=O)NCCOc1ccc2ccc(=O)oc2c1)c1cccc(C(=O)c2ccccc2)c1
InChIKey: SWCBFPGZAGDZNP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 catalytic domain preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 441.48, ALogP 4.32, HBA 5, HBD 1, PSA 85.61, QED 0.25
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4ccncc4F)cc23)CC[C@]1(C)N
InChIKey: UVBXDOXNDDQDMV-UTKZUKDTSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/JAK3 in human whole blood assessed as reduction in IL-2 induced IFN-gamma production after 18 hrs by ELISA
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 396.47, ALogP 2.95, HBA 6, HBD 3, PSA 111.33, QED 0.63
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCCCC(=O)NO)c(C)c3)nc2c1
InChIKey: WXIFAYWMHXTFRM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 after 30 mins by fluorescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 441.48, ALogP 3.28, HBA 7, HBD 3, PSA 122.77, QED 0.26
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc(F)cc1
InChIKey: LNTUQEQVBMRDNL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using Boc-Lys(Ac)-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by trypsin-based fluorescence assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 498.2, ALogP 4.08, HBA 3, HBD 3, PSA 78.43, QED 0.29
Compound (SMILES): Cc1[nH]c2ccc(Cl)cc2c1C1=CCN(CCCCNS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: TVPLPJXYUREZIM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from human D2 receptor expressed in CHO-K1 cells after 60 mins by scintillation counting
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 508.09, ALogP 6.13, HBA 3, HBD 2, PSA 65.2, QED 0.28
Compound (SMILES): Cc1nc2ccccc2n1Cc1ccc(C(=O)NO)cc1F
InChIKey: MULLJXKFRXICHS-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of HDAC5 (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 299.31, ALogP 2.65, HBA 4, HBD 2, PSA 67.15, QED 0.58
Compound (SMILES): CN(C)[C@H]1CN([C@H]2CCc3cccc(F)c32)C[C@@H]1c1cn(C)c2ccccc12
InChIKey: XAWMNFFOVCNWGF-OIBXWCBGSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to His tagged human EED (77 to 441 residues) expressed in Escherichia coli BL21(DE3)-T1R by ITC method
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 377.51, ALogP 4.33, HBA 3, HBD 0, PSA 11.41, QED 0.67
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(Cc4ccccc4)CC3)cc2N1
InChIKey: BCJVWMLNNVCCKZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 393.53, ALogP 3.55, HBA 4, HBD 1, PSA 44.81, QED 0.7
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1cccc2cc(Oc3cc(CO)ncn3)ccc12
InChIKey: JNLSTLQFDDAULK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant GST-fused VEGFR2 kinase domain transphosphorylation expressed in baculovirus expression system using poly-Glu-Tyr (4:1) as substrate measured after 10 mins in presence of gamma-[33P]-ATP by scintillation counting analysis
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 439.39, ALogP 5.19, HBA 5, HBD 2, PSA 84.34, QED 0.45
Compound (SMILES): COc1cc2c(cc1Oc1ccccc1)CCN1CCCC21
InChIKey: JEYLZZRJXDIHSN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in HEK293 cells co-expressing Ric-3/NACHO assessed as inhibition of ACh-induced calcium mobilization measured up to 90 secs in presence of PNU-120596 by FLIPR assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 295.38, ALogP 4.18, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): O=C(/C=C/c1cccnc1)c1ccc2ccc3ccccc3c2c1
InChIKey: GONLWTWOUQDZRN-KPKJPENVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human liver CYP2D6 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using EOMCC as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 309.37, ALogP 5.28, HBA 2, HBD 0, PSA 29.96, QED 0.29
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccccn3)CC2)nc2ccsc12
InChIKey: NNKNFKNIUOYKAC-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase E138K mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 7.46 nM (pChEMBL 8.130000114440918)
Descriptors: MW 496.64, ALogP 6.11, HBA 8, HBD 1, PSA 86.96, QED 0.31
Compound (SMILES): Cc1cccc2c(=O)[nH]c(CCC(=O)O)nc12
InChIKey: OOIMOZIUYZYXLA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human N-terminal GST-tagged PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 cells measured after 1 hr by chemiluminescence assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 232.24, ALogP 1.25, HBA 3, HBD 2, PSA 83.05, QED 0.83
Compound (SMILES): Cc1[nH]c2ccccc2c1CCNCc1cccc(/C=C/C(=O)NO)c1.Cl
InChIKey: OMWQCERVBCOYFR-RRABGKBLSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human full length HDAC8 using Fluor-de-Lys as substrate after 60 mins by spectrofluorimetric analysis
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 349.43, ALogP 3.33, HBA 3, HBD 4, PSA 77.15, QED 0.23
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: GGRQLTLCDNNEKO-RBKBAHBVSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in low doxycyclin-treated HEK293 cell membranes assessed as increase in cAMP production after 45 mins by HTRF method
Measurement: EC50 = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 1729.03
Compound (SMILES): COc1cc(N2CC[C@@H](Oc3ccc(N4N=C(C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)[C@H](C)C2)c(Cl)cn1
InChIKey: GKIUHMMLGAMMOO-OITFXXTJSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 540.97, ALogP 5.26, HBA 7, HBD 1, PSA 87.49, QED 0.51
Compound (SMILES): COc1cc(C)[nH]c(=O)c1CN1CCc2c(Cl)cc([C@H](OC)C3COC3)c(Cl)c2C1=O
InChIKey: RXCVUHMIWHRLDF-HXUWFJFHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 467.35, ALogP 3.53, HBA 5, HBD 1, PSA 80.86, QED 0.7
Compound (SMILES): Cc1nn(-c2cncc([C@@](C)(O)C(F)(F)F)c2)c2ccccc12
InChIKey: QZDITHIIKPAORB-OAHLLOKOSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 (unknown origin) using MFC as substrate and NADPH as cofactor preincubated for 10 mins with cofactor followed by substrate/enzyme addition measured after 30 mins
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 321.3, ALogP 3.5, HBA 4, HBD 1, PSA 50.94, QED 0.79
Compound (SMILES): CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@H]3CCCC[C@@H]3N)nc21
InChIKey: UTBSBSOBZHXMHI-GJZGRUSLSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 using substrate ERMRPRKRQGSVRRRV in presence of [gamma-33P]ATP after 40 mins by scintillation counter method
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 385.9, ALogP 3.93, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)c2cc(Oc3cncc(F)c3)cn3ccnc23)nc1
InChIKey: HMGJBAAAVBBSDG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate pretreated for 15 mins followed by NADPH addition measured after 8 mins by LC-MS/MS analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 363.35, ALogP 3.62, HBA 6, HBD 1, PSA 81.41, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)CN(CCCCCC(=O)NO)C(=O)c2ccc(N(C)C)cc2)cc1
InChIKey: MFKWDGAIRDGDTG-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 expressed in Escherichia coli using Z-L-Lys(epsilon-trifluoroacetyl)-AMC as substrate measured after 90 mins by fluorescence assay
Measurement: IC50 = 6760 nM (pChEMBL 5.170000076293945)
Descriptors: MW 440.54, ALogP 3.21, HBA 5, HBD 3, PSA 101.98, QED 0.28
Compound (SMILES): N#Cc1c(N)ncnc1N1CCC[C@H]1c1nc2cccc(C#CCCCC(=O)N3CCOCC3)c2c(=O)n1-c1ccccc1
InChIKey: FZNHPZXTDPDSMO-MHZLTWQESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 31700 nM (pChEMBL 4.5)
Descriptors: MW 588.67, ALogP 3.35, HBA 10, HBD 1, PSA 143.26, QED 0.26
Compound (SMILES): O=c1[nH]c(CN2CCCC2)nc2cc(-c3ccncc3)sc12
InChIKey: NAAUCRKUAGQWMN-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human full length Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using N-terminal His-tagged MCM2 as substrate measured immediately in presence of 50 uM ATP TR-FRET assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 312.4, ALogP 2.64, HBA 5, HBD 1, PSA 61.88, QED 0.81
Compound (SMILES): Cc1cccc(S(=O)(=O)NCCCCN2CC=C(c3c[nH]c4ccc(Cl)cc34)CC2)c1
InChIKey: OFJQZOJUBWFTCD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from human D2 receptor expressed in CHO-K1 cells after 60 mins by scintillation counting
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 458.03, ALogP 4.98, HBA 3, HBD 2, PSA 65.2, QED 0.47
Compound (SMILES): C[C@@]1(c2cc(CNC3(C(F)(F)F)COC3)c(F)cc2F)CCSC(N)=N1
InChIKey: QAKZCMKEOGZLLP-AWEZNQCLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using biotin-GLTNIKTEEISEISYEVEFR-C[oregon green]KK-OH as substrate after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 395.4, ALogP 3.05, HBA 5, HBD 2, PSA 59.64, QED 0.77
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCC(CCN2CCN(c3ccc(Cl)cc3)CC2)CC1
InChIKey: AELYPESLFOQFTR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cell membranes after 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 499.08, ALogP 4.5, HBA 5, HBD 0, PSA 56.75, QED 0.5
Compound (SMILES): O=S(=O)(NCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1cccc(O)c1
InChIKey: LPJJPPHJSYTROB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from human D2 receptor expressed in CHO-K1 cells after 60 mins by scintillation counting
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 445.97, ALogP 3.98, HBA 4, HBD 3, PSA 85.43, QED 0.48
Compound (SMILES): Cc1nn(-c2cncc(C(C)(C)O)c2)c2cccc(F)c12
InChIKey: FIYGPZYNIQQISM-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 (unknown origin) using MFC as substrate and NADPH as cofactor preincubated for 10 mins with cofactor followed by substrate/enzyme addition measured after 30 mins
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 285.32, ALogP 3.1, HBA 4, HBD 1, PSA 50.94, QED 0.79
Compound (SMILES): C=CC(=O)Nc1cc(Nc2n[nH]c3cc(-c4cccnc4)ccc23)c(OC)cc1N(C)CCN(C)C
InChIKey: AHGDPOCVDLPDGR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR delE746_A750 mutant in human HCC827 cells assessed as reduction in cell viability after 96 hrs by CellTiterGlo assay
Measurement: EC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 485.59, ALogP 4.5, HBA 7, HBD 3, PSA 98.41, QED 0.28
Compound (SMILES): CC(C)N1CCN(CCCCCN2C(=O)c3ccccc3C2=O)CC1
InChIKey: QQULVMVNYNDHOX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 343.47, ALogP 2.48, HBA 4, HBD 0, PSA 43.86, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)nc2-c2cccc(-c3ccccc3)c2)cc1
InChIKey: AHZJSTBYFZBNMQ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: V9HWB9
Assay: Inhibition of LDH in human A673 cells assessed as reduction in lactate production preincubated for 2 hrs measured after 30 mins by high throughput fluorescence assay
Measurement: IC50 = 9880 nM (pChEMBL 5)
Descriptors: MW 516.6, ALogP 4.6, HBA 7, HBD 2, PSA 128.17, QED 0.33
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)o1)C(C)C
InChIKey: NWCGLZSPRJCLHZ-NRFANRHFSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 (unknown origin) using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition measured immediately by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 498.58, ALogP 3.45, HBA 6, HBD 3, PSA 117.09, QED 0.32
Compound (SMILES): COCCNCc1cccc(Cc2c([C@H](C)Nc3ncnc(N)c3C#N)cc3scc(C)n3c2=O)c1
InChIKey: NFPBZMLIFXRGDV-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human JeKo1 cells assessed as reduction in Akt phosphorylation at Ser473 residue preincubated for 60 mins followed by Anti-IgM stimulation for 10 mins by TR-FRET assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 503.63, ALogP 3.41, HBA 10, HBD 3, PSA 130.36, QED 0.28
Compound (SMILES): COc1ccccc1/C=N/NC(=O)COc1ccc(Cl)cc1C
InChIKey: KDALDZRKOBJXIE-VXLYETTFSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A expressed in FRT cells assessed as reduction of ATP-induced in chloride conductance preincubated for 20 mins followed by ATP addition by short-circuit current assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 332.79, ALogP 3.19, HBA 4, HBD 1, PSA 59.92, QED 0.65
Compound (SMILES): O=C(CCCCN1C(=O)CN=C(c2ccccc2)c2ccccc21)NO
InChIKey: OCDYJMLRANQSFF-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human KDAC8 after 60 mins by fluorescence assay
Measurement: IC50 = 6720 nM (pChEMBL 5.170000076293945)
Descriptors: MW 351.41, ALogP 2.55, HBA 4, HBD 2, PSA 82, QED 0.48
Compound (SMILES): COc1cnc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(F)cc3)nc12
InChIKey: VLTSKXMDUGTVOC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human adenosine A3 receptor expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 446.5, ALogP 3.47, HBA 8, HBD 1, PSA 85.81, QED 0.62
Compound (SMILES): O=C(CC1(c2ccccc2)C2CC3CC1CC(C2)C3O)N1CC(O)C1
InChIKey: OAAZMUGLOXGVNH-QKVOFEMESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 43.5 nM (pChEMBL 7.360000133514404)
Descriptors: MW 341.45, ALogP 1.94, HBA 3, HBD 2, PSA 60.77, QED 0.88
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc(CC3CCCC3)[nH]c(=O)c2s1
InChIKey: WKAMPKSOGHVOJB-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human full length Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using N-terminal His-tagged MCM2 as substrate measured immediately in presence of 50 uM ATP TR-FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 314.41, ALogP 3.42, HBA 4, HBD 2, PSA 74.43, QED 0.78
Compound (SMILES): CCCCCC1CCN(CCCN2C(=O)CCc3ccccc32)CC1
InChIKey: YTJBCMWEQPWTAA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 342.53, ALogP 4.65, HBA 2, HBD 0, PSA 23.55, QED 0.64
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(F)cc1
InChIKey: XQQCWHHHQWVAGC-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-di-o-tolylguanidine from Sigma 2-receptor (unknown origin)
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 312.39, ALogP 3.22, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccn3nccc3c2)CC1
InChIKey: WLSSDELGXZDINE-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human Dopamine D4 receptor expressed in CHO cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 380.49, ALogP 3.32, HBA 6, HBD 0, PSA 42.24, QED 0.56
Compound (SMILES): COc1cc2c(cc1N1C(=O)c3cccc4cccc(c34)C1=O)n(C)c(=O)n2C
InChIKey: DWEBZJMPQVJZAL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Inhibition of Halo-tagged histone H4 binding to C-terminally NanoLuc luciferase conjugated human BRPF2 BD (560 to 666 residues) expressed in human HCT116 cells after 4 to 24 hrs by BRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 387.4, ALogP 2.84, HBA 6, HBD 0, PSA 73.54, QED 0.5
Compound (SMILES): COc1ccc(-c2cc3c(N[C@@H]4CC[C@](C)(N)C4(C)C)c(C(N)=O)cnn3c2)cn1
InChIKey: VPEQKGXRQZTIES-VGSWGCGISA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/JAK3 in human whole blood assessed as reduction in IL-2 induced IFN-gamma production after 18 hrs by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 408.51, ALogP 2.82, HBA 7, HBD 3, PSA 120.56, QED 0.6
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(/C=C/c3cccc(C(F)(F)F)c3)n2n1
InChIKey: GWGKDCYRVAQDDJ-LFAOLKIESA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Mus musculus
UniProt: O35491
Assay: Inhibition of GST tagged recombinant mouse CLK2 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 376.38, ALogP 4.1, HBA 5, HBD 2, PSA 62.45, QED 0.68
Compound (SMILES): COc1cc2ncnc(Nc3cc(-c4ccccc4)[nH]n3)c2cc1OC
InChIKey: FSKWVQYXXLTRRM-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human CDK2/cyclin A using histone H1 as substrate after 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 347.38, ALogP 3.78, HBA 6, HBD 2, PSA 84.95, QED 0.57
Compound (SMILES): Cc1ccccc1NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NO
InChIKey: DEKQOMXTDGUZBC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using Boc-Lys(Ac)-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by trypsin-based fluorescence assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 494.23, ALogP 4.25, HBA 3, HBD 3, PSA 78.43, QED 0.29
Compound (SMILES): CN(C)[C@H]1C[C@@]23CC[C@@]4(O2)C(=CC[C@]2(C)[C@@H](c5ccc6ccncc6c5)CC[C@H]24)C=C3[C@@H](O)[C@@H]1O
InChIKey: KSGZCKSNTAJOJS-DZBMUNJRSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 472.63, ALogP 4.35, HBA 5, HBD 2, PSA 65.82, QED 0.68
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(S(=O)(=O)c2ccccc2)CC[C@]314
InChIKey: TYARCINDRAOWII-TVOCXUCUSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular Ca2+ release preincubated for 15 mins followed by orexin A addition by Fura 2-AM dye based fluorescence assay
Measurement: Ki = 8.14 nM (pChEMBL 8.09000015258789)
Descriptors: MW 576.67, ALogP 3.37, HBA 7, HBD 1, PSA 109.52, QED 0.45
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccnc(NC4CCOCC4)n3)cc21
InChIKey: WOLGBBFUAJJEOS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) in the presence of 60 uM ATP
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 313.36, ALogP 1.35, HBA 5, HBD 3, PSA 91.93, QED 0.8
Compound (SMILES): O=C(/C=C/c1ccc(OC(F)(F)F)cc1)c1ccc[nH]1
InChIKey: CHYAUPBLEZOXEA-VMPITWQZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 bound to yeast microsomal membrane using 3-cyano-7-ethoxycoumarin as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 281.23, ALogP 3.81, HBA 2, HBD 1, PSA 42.09, QED 0.68
Compound (SMILES): CSCC[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)O)C1=O
InChIKey: YANCLSUNTOXRLT-IBGZPJMESA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human KDAC8 after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 410.54, ALogP 4.25, HBA 4, HBD 1, PSA 69.97, QED 0.63
Compound (SMILES): N[C@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)cc1
InChIKey: DPPIOMVVZPSRDW-LADGPHEKSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 (unknown origin) using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition measured immediately by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.69, ALogP 3.77, HBA 6, HBD 3, PSA 117.94, QED 0.33
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CC4CCN(C(C)C)CC4)c3)c(=O)n12
InChIKey: ZKFIKPGKTPMGJP-FQEVSTJZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human JeKo1 cells assessed as reduction in Akt phosphorylation at Ser473 residue preincubated for 60 mins followed by Anti-IgM stimulation for 10 mins by TR-FRET assay
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 541.73, ALogP 5.42, HBA 9, HBD 2, PSA 112.34, QED 0.32
Compound (SMILES): COC(=O)CCCCN1C(=O)[C@H](Cc2ccc(OC(C)(C)C)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: SKNIFYPVJQQQRP-MHZLTWQESA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate after 60 mins by microfluidic assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 512.65, ALogP 6, HBA 5, HBD 0, PSA 68.2, QED 0.26
Compound (SMILES): CCCCC1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3ccccc3)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N2
InChIKey: ZKLYQHVHVVAWTL-DDBJZMQKSA-N
Target: Chymase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50339
Assay: Inhibition of rat mast cell chymase using Suc-AAPF-pNA as substrate after 30 mins
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 1490.73
Compound (SMILES): Cc1cc2c(cc1N1C(=O)c3cccc4cc(Br)cc(c34)C1=O)n(C)c(=O)n2C
InChIKey: ZJQVEQKLMMZDON-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) preincubated for 15 mins followed by addition of C-terminal biotinylated synthetic K5,8,12,16 tetra-acetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 450.29, ALogP 3.9, HBA 5, HBD 0, PSA 64.31, QED 0.41
Compound (SMILES): O=C(C[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O)NO
InChIKey: KIRFYRCOCGZPCZ-CQSZACIVSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate after 60 mins by microfluidic assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.33, ALogP 1.74, HBA 4, HBD 3, PSA 90.79, QED 0.6
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccc(OC(F)(F)F)c(Cl)c2)NC(=O)c2cnn(-c3cccnc3)n2)CC1
InChIKey: LWKXXMIGWXDPTM-INIZCTEOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using MFC as substrate by fluorescence assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 519.87, ALogP 2.73, HBA 8, HBD 2, PSA 134.82, QED 0.47
Compound (SMILES): Nc1cc(-c2cccc(C(F)(F)F)c2)c(-c2ccc(C(=O)NCCCCCCNc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)s1
InChIKey: LYERBOIYNGNNDJ-PAGZJXIJSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human A3AR expressed in FlpIn-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 10 mins followed by forskolin addition measured after 30 mins by Alphascreen assay
Measurement: EC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 711.77, ALogP 4.84, HBA 12, HBD 6, PSA 180.67, QED 0.09
Compound (SMILES): O=C(O)c1cc2cc(Br)c(O)c(Br)c2oc1=O
InChIKey: YXOLQFZJHGWHLM-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Competitive binding affinity to Nluc-fused human GPR35 expressed in CHO-K1 cells assessed as inhibition constant using furimazine as substrate incubated for 30 mins followed by substrate addition by in presence of 10-(4-(2-(4-(4-((2,8-dicarboxy-6-hydroxy-10-methylpyrido[3,2-g]quinolin-4-yl)oxy)butyl)-1H-1,2,3-triazol-1-yl)ethoxy)phenyl)-5,5-difluoro-2,7,9-trimethyl-5H-imidazo[1,2-c]pyrrolo[2,1-f][1,3,2]diazaborinin-6-ium-5-uide
Measurement: Ki = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 363.94, ALogP 2.72, HBA 4, HBD 2, PSA 87.74, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCc3cc(O)c(O)cc3C2c2ccc(Cl)cc2)cc1
InChIKey: WVATTZBOYOQAAF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 458.92, ALogP 3.19, HBA 5, HBD 3, PSA 120.93, QED 0.52
Compound (SMILES): Cc1ccc(C)c(Sc2ccc(Nc3cc(S(=O)(=O)[O-])c(N)c4c3C(=O)c3ccccc3C4=O)cc2)c1.[Na+]
InChIKey: XVWYPEOOCAMIHO-UHFFFAOYSA-M
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human P2Y12 receptor expressed in CHO cells assessed as inhibition of 2-MeSADP-induced beta-arrestin translocation preincubated for 30 mins followed by 2-MeSADP addition measured after 90 mins by luminescence-based topcount method
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 530.63, ALogP 5.8, HBA 7, HBD 3, PSA 126.56, QED 0.19
Compound (SMILES): O=C(O)CCCCN1C(=O)[C@H](Cc2ccccc2)N=C(c2ccccc2)c2ccccc21
InChIKey: JFXLSQKKCOXHHA-QHCPKHFHSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human KDAC8 after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.52, ALogP 4.74, HBA 3, HBD 1, PSA 69.97, QED 0.53
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1CCC[N+]1(C)CC2.[I-]
InChIKey: DYXDGMZLSAHNNL-MRTSDAHRSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as inhibition of (S)-nicotine-induced current response measured up to 90 secs by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.35, ALogP 2.54, HBA 2, HBD 0, PSA 18.46, QED 0.75