lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2ncn(Cc3ccccc3)n2)COc2ccccc21
InChIKey: OJLFTGVMYJICFC-HNNXBMFYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIP1 (1 to 375 residues) expressed in baculovirus infected insect cells preincubated for 1 hr followed by ATP addition measured after 5 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 377.4, ALogP 1.48, HBA 6, HBD 1, PSA 89.35, QED 0.74
Compound (SMILES): COc1cc(Oc2c(-c3ccc(O)cc3)sc3cc(O)ccc23)ccc1/C=C/C(=O)O
InChIKey: YRZJZZYDSIXSAU-VZUCSPMQSA-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 = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 434.47, ALogP 5.88, HBA 6, HBD 3, PSA 96.22, QED 0.33
Compound (SMILES): CNCCCc1cc(CCc2cc(C)cc(N)n2)cc(C(F)(F)F)c1
InChIKey: FOLNQCRAYGQBST-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat neuronal NOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production by measuring oxidation of oxyHb to metHb measured for 6 mins by hemoglobin- NO capture assay
Measurement: Ki = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 351.42, ALogP 3.93, HBA 3, HBD 2, PSA 50.94, QED 0.74
Compound (SMILES): Cc1nnc2sc(C(=O)NC3CN(C(=O)Nc4ccccc4)C3)c(N)c2c1C
InChIKey: PSPLJDQXSIOGQS-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 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 396.48, ALogP 2.54, HBA 6, HBD 3, PSA 113.24, QED 0.63
Compound (SMILES): Cc1cccc(S(=O)(=O)NCCN2CC=C(c3c[nH]c4ccc(Cl)cc34)CC2)c1
InChIKey: JZITTWLVHKXCFK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 429.97, ALogP 4.2, HBA 3, HBD 2, PSA 65.2, QED 0.62
Compound (SMILES): CN1C[C@H](NC(=O)OCCCCC2CCCCC2)C1=O
InChIKey: JRVPNKZJUDVSJJ-ZDUSSCGKSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human spleen NAAA expressed in HEK293 cells using PAMCA as substrate preincubated for 10 mins followed by substrate addition measured after 50 mins by fluorescence assay
Measurement: IC50 = 1983 nM (pChEMBL 5.699999809265137)
Descriptors: MW 282.38, ALogP 2.3, HBA 3, HBD 1, PSA 58.64, QED 0.6
Compound (SMILES): O=C1Nc2ccc(C(=O)N[C@H](CO)c3ccccc3)cc2/C1=C/c1ccccn1
InChIKey: VXICALOBLUWULI-CNSVBDKNSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin) using substrate S2 after 60 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.42, ALogP 3.04, HBA 4, HBD 3, PSA 91.32, QED 0.59
Compound (SMILES): Cn1ncc(Nc2ccccc2)c(Cl)c1=O
InChIKey: DWVFDRCVLQRHME-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Displacement of GSK3103956A from FLAG-6 His-Halo tagged human PCAF bromodomain (715 to 831 residues) incubated for 30 mins in dark by TR-FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 235.67, ALogP 2.18, HBA 4, HBD 1, PSA 46.92, QED 0.87
Compound (SMILES): O=C(NCc1ccccc1)N(CCO)Cc1coc2cccc(OCC3CCCCC3)c2c1=O
InChIKey: KZFPJVZEVDVNBB-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse Y16 cells assessed as reduction in cell proliferation after 48 hrs by WST-1 assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 464.56, ALogP 4.46, HBA 5, HBD 2, PSA 92.01, QED 0.49
Compound (SMILES): Cc1cc([C@H]2CN(C(=O)c3ccc(F)c(Br)c3)CC(F)(F)C2)n2ncnc2n1
InChIKey: TTWAYHJJEHLVNR-GFCCVEGCSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human full length GST-tagged PDE2a using FAM-labeled cAMP as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by IMAP assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 454.25, ALogP 3.6, HBA 5, HBD 0, PSA 63.39, QED 0.59
Compound (SMILES): COc1cccc(Nc2cc(-c3cccc(Sc4cccc(OC)c4)c3)nc3c2C(=O)NCC3)c1
InChIKey: WZURXNJCGHFFJJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B1 using [3H]-cAMP as substrate preincubated for 15 mins followed substrate addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 483.59, ALogP 5.95, HBA 6, HBD 2, PSA 72.48, QED 0.34
Compound (SMILES): CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2F)CC1
InChIKey: BYNGHBDIDRZYKH-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of biotin-labeled DCN1 (unknown origin) assessed as reduction in protein interaction with Ac-UBE2M12-AlexaFluor488 after 1 hr by TR-FRET assay
Measurement: IC50 = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 451.51, ALogP 6.14, HBA 2, HBD 1, PSA 35.58, QED 0.51
Compound (SMILES): C[C@H]1[C@@H](CCCO)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIKey: BAJSYLWSYBXRPS-UEHFCBIJSA-N
Target: Prostaglandin E synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z7
Assay: Displacement of ART-P1 from heme-free recombinant mPGES-2 (unknown origin) assessed as inhibition of ART-P1 binding to mPGES-2 incubated for 1 hr followed by ART-P1 addition for 30 mins by competitive labeling gel fluorescence assay
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 326.43, ALogP 3.01, HBA 5, HBD 1, PSA 57.15, QED 0.81
Compound (SMILES): O=C1C(O)=C(C(c2ccc([N+](=O)[O-])cc2)c2c(O)c3ccccc3oc2=O)C(=O)c2ccccc21
InChIKey: UAFZAVWEIFLCLM-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase-2 alpha expressed in baculovirus infected insect cells assessed as reduction in enzyme-meditaed supercoiled pRYG DNA substrate relaxation in presence of buffer containing DTT after 30 mins by agarose gel electrophoresis method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 469.41, ALogP 4.43, HBA 8, HBD 2, PSA 147.95, QED 0.25
Compound (SMILES): CCc1cc(-c2ccc(-n3c(C)cc(/C=C4\SC(=O)NC4=O)c3C)cc2C#N)ccc1/C=C1\SC(=O)NC1=O
InChIKey: VUZDDASPTGVSIP-CPGLPWGESA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant human His-tagged KGA (L123 to L669 residues) expressed in Escherichia coli BL21(DE3)pLysS using glutamine substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by glutamate dehydrogenase coupled enzyme assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 554.65, ALogP 5.84, HBA 8, HBD 2, PSA 121.06, QED 0.38
Compound (SMILES): COC(=O)C1=NNc2nnnn2C1(O)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: DYYKLUDPSRMQJO-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 366.15, ALogP 0.11, HBA 9, HBD 2, PSA 114.52, QED 0.58
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](N)Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: QXXDEOMKWMYJRW-QMFTZTDLSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measured every min for 30 mins
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 2004.46
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCCc1cccnc1
InChIKey: IAYTUQLCMYYGKB-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase assessed as reduction in conversion of H-Gln-AMC hydrobromide to pGlu-AMC preincubated with substrate for 10 mins followed by enzyme addition by pGAPase coupled fluorometry
Measurement: IC50 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 453.61, ALogP 4.37, HBA 6, HBD 2, PSA 73.23, QED 0.31
Compound (SMILES): COC(=O)CC[C@H]1NC(=O)c2cc(Oc3cccc(N(C)C)c3)c(NC(=O)COCc3cccc(F)c3)cc2NC1=O
InChIKey: GVCUPCDGRPSBKZ-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 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 578.6, ALogP 3.84, HBA 8, HBD 3, PSA 135.3, QED 0.29
Compound (SMILES): COc1ccc2nc(-c3cccc(O)c3)c(=O)n(CC(=O)O)c2c1
InChIKey: LAWOPQDMKIXHIF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens ALR2 using D,L-glyceraldehyde as substrate assessed as decrease in NADPH oxidation preincubated for 10 mins followed by substrate addition measured for 4 mins by spectrophotometer
Measurement: IC50 = 3412 nM (pChEMBL 5.46999979019165)
Descriptors: MW 326.31, ALogP 1.86, HBA 6, HBD 2, PSA 101.65, QED 0.76
Compound (SMILES): COC(=O)[C@@H]1C[C@H](CC(C)C)N(C(=O)c2ccccn2)[C@@]12C(=O)Nc1cc(F)ccc12
InChIKey: CUGLOLFUOMUSDN-WSZRMNBISA-N
Target: U5 small nuclear ribonucleoprotein 200 kDa helicase (SINGLE PROTEIN), Homo sapiens
UniProt: O75643
Assay: Inhibition of full length recombinant human N-terminal His-tagged BRR2 RNA dependent ATPase activity expressed in baculovirus infected Sf9 cells using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 425.46, ALogP 3.12, HBA 5, HBD 1, PSA 88.6, QED 0.76
Compound (SMILES): CCCCCCC[C@H]1O[C@@H]1C(OC(=O)c1ccc(I)cc1)C(=O)NC1CCCCC1
InChIKey: JGYPSIUZIQZSFE-LKXRKSRJSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K (unknown origin) peincubated for 5 mins followed by Z-FR-MCA addition by spectrofluorimetric method
Measurement: IC50 = 5720 nM (pChEMBL 5.239999771118164)
Descriptors: MW 527.44, ALogP 5.39, HBA 4, HBD 1, PSA 67.93, QED 0.18
Compound (SMILES): FC(F)(F)c1ccc2[nH]c(-c3ccc(N4CCC(c5ccccc5)(c5ccccc5)CC4)nc3)nc2c1
InChIKey: OBVVWZSMJWCYNS-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in yeast membrane fraction assessed as inhibition of triglyceride formation using diolein/oleoyl-CoA as substrate measured after 1 hr by 7-diethylamino-3-(4'-maleimidylphenyl)-4-methylcoumarin based fluorescence analysis
Measurement: IC50 = 1642 nM (pChEMBL 5.789999961853027)
Descriptors: MW 498.55, ALogP 7.23, HBA 3, HBD 1, PSA 44.81, QED 0.28
Compound (SMILES): CC12CC3CC1(C)CC3(C(=O)NNc1ccccc1Cl)C2
InChIKey: SRTPJHDMWSZRKW-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium bromide uptake after 2 hrs by fluorescence assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 304.82, ALogP 4, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): Cc1oc(-c2cccc3ccccc23)nc1C(=O)N1CCC(CO)CC1
InChIKey: LIDXJEHZHKUNOM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 350.42, ALogP 3.65, HBA 4, HBD 1, PSA 66.57, QED 0.78
Compound (SMILES): CCNc1nc(NCc2cccnc2)c2sc(-c3ccccc3)cc2n1
InChIKey: GPCSYXYTNQIIAJ-UHFFFAOYSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Agonist activity at human NPR-A expressed in CHO cells assessed as increase in intracellular cGMP accumulation after 30 mins in presence of 1-methyl-3-isobutylxanthine by radioimmunoassay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 361.47, ALogP 4.8, HBA 6, HBD 2, PSA 62.73, QED 0.52
Compound (SMILES): COCCS(=O)(=O)N[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: KQVAWOMGNFKYNP-PHIMTYICSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 using 5'FAM-KKSRGDYMTMQID as substrate in presence of 1 mM ATP by mobility shift assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 339.42, ALogP 0.49, HBA 6, HBD 2, PSA 100.21, QED 0.76
Compound (SMILES): CCCNc1nc(Nc2ccc3c(c2)NC(=O)COC3(C)C)nc2ccoc12
InChIKey: OKSGKOXMFAYXPQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of C-terminal His-tagged Syk catalytic domain (356 to 635 residues) (unknown origin) using biotin-TYR1 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 381.44, ALogP 3.99, HBA 7, HBD 3, PSA 101.31, QED 0.61
Compound (SMILES): CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1
InChIKey: RWWYLEGWBNMMLJ-YSOARWBDSA-N
Target: NS5 (SINGLE PROTEIN), Zika virus
UniProt: A0A143MHK7
Assay: Inhibition of Zika virus RNA-dependent RNA polymerase activity
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 602.59, ALogP 2.31, HBA 13, HBD 4, PSA 203.55, QED 0.16
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc2cnc(Nc3ccccc3)nc2n(C)c1=O
InChIKey: IMLLFFIWQIAPHC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 25 mins
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 529.52, ALogP 6.32, HBA 6, HBD 2, PSA 88.91, QED 0.28
Compound (SMILES): CC(=O)c1cc(-c2cc(C(=O)NC3CC3)ccc2C)c2ncccn12
InChIKey: RPBMXJHQYJLPDN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPI1
Assay: Binding affinity to BRD7 (unknown origin)
Measurement: Kd = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 333.39, ALogP 3.4, HBA 4, HBD 1, PSA 63.47, QED 0.74
Compound (SMILES): COc1ccccc1C1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCN1.Cl
InChIKey: LLVQWLQOILIDRY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using prephosphorylated GS-1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spectrometric method
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 378.44, ALogP 1.4, HBA 8, HBD 1, PSA 85.17, QED 0.73
Compound (SMILES): O=C1NC(=O)/C(=C/c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)S1
InChIKey: SCCLOMOYGBUCPF-IDUWFGFVSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using activated DNA as substrate measured after 60 mins in presence of biotinylated NAD by colorimetric assay
Measurement: IC50 = 7810 nM (pChEMBL 5.110000133514404)
Descriptors: MW 403.29, ALogP 5.32, HBA 4, HBD 1, PSA 51.1, QED 0.6
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: LXFPDTANAGEJKB-MDUNCXBVSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 1027.37
Compound (SMILES): CC(=O)NC[C@H]1CN(c2ccc(C(=O)c3cnc4ccc(Cl)cn34)cc2)C(=O)O1
InChIKey: CAQHZSPPXOSAIL-INIZCTEOSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 = 27550 nM (pChEMBL 4.559999942779541)
Descriptors: MW 412.83, ALogP 2.68, HBA 6, HBD 1, PSA 93.01, QED 0.65
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC4CC(=O)N(c5ccc(F)cc5)C4)c3)nc2n(CC)c1=O
InChIKey: GXVKDCNQDTTWDB-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 479.52, ALogP 2.37, HBA 8, HBD 1, PSA 110.81, QED 0.44
Compound (SMILES): CCCCc1ccc(N2CCc3cc(O)ccc3C2(C)c2ccc(/C=C/C(=O)O)cc2)cc1
InChIKey: KETMHJASIHHFNM-LICLKQGHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrogen addition measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 441.57, ALogP 6.16, HBA 3, HBD 2, PSA 60.77, QED 0.43
Compound (SMILES): Cc1cc(C)nc(-n2nc(C)c3c2NC(=O)CC3c2ccc(COc3cccc(Cl)c3)cc2)n1
InChIKey: BFJWHNFHTLBCGG-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 expressed in HEK293 cells co-expressing Galphaq assessed as myo-[2-3H]inositol phosphate accumulation measured after 75 mins by scintillation proximity assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 473.96, ALogP 5.29, HBA 6, HBD 1, PSA 81.93, QED 0.43
Compound (SMILES): Cc1cc(=O)n(-c2ccc(Br)cc2F)nc1C(=O)Nc1ccc(Oc2ccnc3[nH]ccc23)cc1
InChIKey: XTZRWVQUQJJVKN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 41.23 nM (pChEMBL 7.380000114440918)
Descriptors: MW 534.35, ALogP 5.36, HBA 6, HBD 2, PSA 101.9, QED 0.32
Compound (SMILES): COC(=O)C(=O)c1cc(C)ccc1NC(=O)c1ccccc1
InChIKey: QCFGQWRIRQUFIQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 297.31, ALogP 2.6, HBA 4, HBD 1, PSA 72.47, QED 0.53
Compound (SMILES): CC(c1c(F)cc2ncc(-c3ccc(F)cc3)cc2c1F)n1nnc2ncc(-c3ccncc3)nc21
InChIKey: PKIPZUQXRGPCHF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using TK substrate-biotin peptide as substrate preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 483.46, ALogP 5.53, HBA 7, HBD 0, PSA 82.27, QED 0.33
Compound (SMILES): CCCC[S+]([O-])c1cc2c(N3CCCCC3)nc(-c3ccccc3)nc2s1
InChIKey: XHJHYKRCADFGLY-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of recombinant human C-terminal 6xHis-tagged 15-PGDH expressed in Escherichia coli using PGE2 as substrate after 15 mins in presence of NAD(+) by fluorescence assay
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 399.59, ALogP 5.26, HBA 5, HBD 0, PSA 52.08, QED 0.53
Compound (SMILES): Cc1ccc(-c2nnc(-c3nnn(-c4ccccc4)c3C)o2)cc1
InChIKey: SOMWNCHPVLZQKN-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human dCTPase 1
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 317.35, ALogP 3.6, HBA 6, HBD 0, PSA 69.63, QED 0.58
Compound (SMILES): Cc1cc(N2CCN(CCO)CC2)n2nc(SCc3ccccc3)nc2n1
InChIKey: OCRXIZLKSFABCS-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 (157 to 852 residues) expressed in Escherichia coli BL21(DE3) using H3K4me2 as substrate preincubated for 1 hr followed by substrate addition by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.51, ALogP 1.84, HBA 8, HBD 1, PSA 69.79, QED 0.65
Compound (SMILES): O=C(/C=C/C#Cc1ccc(O)cc1)NC1=C(C(=O)O)CCCC1
InChIKey: PJOSEOCNEGGETI-XBXARRHUSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at recombinant human HCA2 receptor expressed in Flp-IN HEK cells assessed as reduction in forskolin-stimulated cAMP accumulation measured after 30 mins
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 311.34, ALogP 2.33, HBA 3, HBD 3, PSA 86.63, QED 0.59
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)[C@@H]4NCCN(Cc5ccccc5)C4=O)cc13)N(C)S(=O)(=O)C(C)(C)C2
InChIKey: WBWSVNAKBNLSOJ-WXWREJFYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 (Ala8P to Ala326 residues) expressed in Escherichia coli BL21(DE3) using Arg-Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys (Dabcyl)-Arg as substrate by fluorescence assay
Measurement: Ki = 67.1 nM (pChEMBL 7.170000076293945)
Descriptors: MW 657.84, ALogP 3.46, HBA 7, HBD 3, PSA 123.98, QED 0.25
Compound (SMILES): [O-][S+](Cc1cc(C2CC2)on1)C(c1ccccc1)c1ccccc1
InChIKey: ZDQXWRXFHLCTDC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of re-uptake of [3H]-dopamine at human DAT expressed in HEK293 cells preincubated for 5 mins followed by [3H]-dopamine addition measured after 1 min by liquid scintillation counting
Measurement: IC50 = 38600 nM (pChEMBL 4.409999847412109)
Descriptors: MW 337.44, ALogP 4.59, HBA 3, HBD 0, PSA 49.09, QED 0.62
Compound (SMILES): C[C@@H]1CNC[C@H](C)N1c1cccc(-c2cc(-c3ccnn3C3CCOCC3)c3c(N)ncnn23)c1
InChIKey: IKMRFDFNQYTUNP-HDICACEKSA-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:PS as substrate incubated for 3 hrs by ADP-Glo assay
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 472.6, ALogP 3.38, HBA 9, HBD 2, PSA 98.53, QED 0.47
Compound (SMILES): CC(=O)Nc1ccc(-c2cc(NC3CC3)n3ncc(C#N)c3n2)cc1N1CC[C@@H](N(C)C)C1
InChIKey: VFBLFECRYNKCDV-LJQANCHMSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of SMRT2 H1426W mutant peptide binding to N-terminal His6-tagged human BCL6 BTB domain C8Q/C67R/C84N mutant expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by SMRT2 H1426W mutant peptide addition measured after 60 mins by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 444.54, ALogP 2.94, HBA 8, HBD 2, PSA 101.59, QED 0.6
Compound (SMILES): Cc1cc(O)c2c(c1)C(=O)c1c(Cl)c(O)cc(O)c1C2=O
InChIKey: BHPXQYXFPVEKFE-UHFFFAOYSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibition of ATP citrate lyase (unknown origin) using sodium citrate as substrate after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 304.68, ALogP 2.54, HBA 5, HBD 3, PSA 94.83, QED 0.59
Compound (SMILES): Nc1ncc(-c2ccc(C3(c4noc(N5CCN(CC6CCCO6)CC5)n4)CCC3)cc2)cn1
InChIKey: VPZTVZDBXYMOSG-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]-L-691831 from human FLAP expressed in Sf9 cell membranes after 2 hrs by Topcount method
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 461.57, ALogP 2.88, HBA 9, HBD 1, PSA 106.43, QED 0.59
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc3c(c2)CC(=O)N3)cc1N[C@@H](c1ccccc1)[C@H](O)CO
InChIKey: BDBIZNXKVNHNGQ-OFNKIYASSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 447.5, ALogP 2.19, HBA 7, HBD 6, PSA 135.61, QED 0.31
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: AABIUXXJGLXQTM-KQFVITFDSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 822.71, ALogP 0.9, HBA 7, HBD 9, PSA 250.07, QED 0.03
Compound (SMILES): Nc1nc(N)c2nc(CCc3ccccc3)ccc2n1
InChIKey: KFFSFEMFJGIXGR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR using dihydrofolate as substrate after 15 mins in presence of NADPH
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 265.32, ALogP 1.97, HBA 5, HBD 2, PSA 90.71, QED 0.76
Compound (SMILES): C=CCc1cc(OC)c(O[C@H](C)[C@@H](OC(C)=O)c2ccc(O)c(OC)c2)c(OC)c1
InChIKey: YIOHELDFKFYTRY-JLCFBVMHSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at full length recombinant human TRPM8 expressed in HEK293 cells assessed as increase in intracellular Ca2+ level pre-incubated for 5 mins by Fluo4-AM dye-based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.47, ALogP 4.22, HBA 7, HBD 1, PSA 83.45, QED 0.46
Compound (SMILES): CCCCNc1nc(N)nc(C)c1Cc1ccccc1
InChIKey: PAZGTLUPBJUMGJ-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells assessed as induction of NF-kappaB activity by secreted alkaline phosphatase reporter gene assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 270.38, ALogP 3.17, HBA 4, HBD 2, PSA 63.83, QED 0.79
Compound (SMILES): CNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)c(NC(=O)C4CC4)c3)cc1CC2
InChIKey: SBUOAPYCHJMYIZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK in human whole blood assessed as reduction in TNF-alpha release after 10 mins by ELISA
Measurement: IC50 = 193.2 nM (pChEMBL 6.710000038146973)
Descriptors: MW 457.51, ALogP 4.61, HBA 4, HBD 3, PSA 87.3, QED 0.52
Compound (SMILES): CC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCN(C)CC4)cc(C4CC4)c3)ccc21
InChIKey: HETHIRVCVHMSMQ-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of recombinant human GST-tagged DDR1 catalytic domain expressed in baculovirus expression system using Fluorescein-Poly GAT as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 496.66, ALogP 4.48, HBA 6, HBD 1, PSA 64.6, QED 0.54
Compound (SMILES): CC(C)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](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N3)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: CFAVEBUKWVQTDF-FPRLOXRESA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor protease preincubated for 30 mins prior to addition of substrate containing fluorescent proteins CyPet and YPet measured every 2 mins for 3 hrs by FRET assay
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 2154.67
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])ccc1Cl)c1ccc2c(c1)OCCCO2
InChIKey: NLESRVVTBLIDTA-VXLYETTFSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6R0
Assay: Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B using holo-ACP/acetyl-CoA as substrate assessed as incorporation of [3H] signal in final product preincubated with holo-ACP for 1 hr followed by acetyl-CoA addition measured after 25 mins by liquid scintillation counting method
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 375.77, ALogP 3.17, HBA 6, HBD 1, PSA 103.06, QED 0.5
Compound (SMILES): Cc1c(-c2ccncc2)n[nH]c1CNc1cccc(C(=O)NCc2ccccc2)c1
InChIKey: WGESQHUBLPGDDK-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 397.48, ALogP 4.32, HBA 4, HBD 3, PSA 82.7, QED 0.43
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2cc(Nc3ccccc3)ncc2C(N)=O)c1
InChIKey: SAOLOOUJAPMGFO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged JAK1 (unknown origin) using fluoresceinated peptide as substrate after 3 hrs by caliper assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 387.44, ALogP 3.66, HBA 5, HBD 4, PSA 109.14, QED 0.44
Compound (SMILES): CCc1nc2ccc(N3CCN(CC(=O)O)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIKey: FBFMONVRHUEXJT-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 = 9163 nM (pChEMBL 5.039999961853027)
Descriptors: MW 494.6, ALogP 4.13, HBA 8, HBD 1, PSA 77.21, QED 0.41
Compound (SMILES): C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)CCO1
InChIKey: CUVZGGCTBOIZBH-CYBMUJFWSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Km ATP LanthaScreen Assay: a) 400 nl of a 1:2.15 serial dilution of test compound (98 uM top assay concentration) is spotted via Labcyte Echo to certain wells in a 384 well black, untreated plate. Control wells contain 400 nl of either DMSO or 400 nl of a known inhibitor in DMSO. b) 10 ul of a 2.5 nM LRRK2(G2019S mutation, GST-LRRK2(amino acids 970-2527)) enzyme solution in 1x assay buffer (50 mM Tris pH 8.5, 10 mM MgCl2, 0.01% Brij-35, 1 mM EGTA, 2 mM DTT, 0.05 mM NaVO4) is added to all wells. c) A 30 minute room temperature incubation is followed by addition of 10 ul of 800 nM fluorescein labeled LRRKtide peptide substrate and 186 uM ATP solution in 1x assay buffer to all wells. d) After a 60 minute room temperature incubation, 20 ul of TR-FRET Dilution Buffer (Invitrogen PV3756B) containing 4 nM Tb-labeled anti-phospho LRRKtide antibody and 20 mM EDTA is added to all wells. e) Plates are incubated at room temperature for 1 hour and read on an Envision multi-mode plate reader with Lantha Screen settings.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 365.44, ALogP 3.18, HBA 6, HBD 1, PSA 76.16, QED 0.77
Compound (SMILES): CCOC(=O)CCN1CCN(c2ccc3c(c2)[C@H]2C[C@H]3CCN2C(=O)OCc2ccccc2)CC1
InChIKey: CMWVHISUPWZMIU-ATIYNZHBSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma1 receptor by PDSP assay
Measurement: Ki = 6659.6 nM (pChEMBL 5.179999828338623)
Descriptors: MW 477.61, ALogP 4.33, HBA 6, HBD 0, PSA 62.32, QED 0.55
Compound (SMILES): CCc1c(-c2ccc(O)cc2)cnc(N)c1-c1cccc(C#N)c1
InChIKey: MMUSYYVQWDEOOL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of native full length C-terminal USP7 (unknown origin) using ubiquitin-Rho110 as substrate pre-incubated for 1 hr followed by substrate addition by fluorescence assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 315.38, ALogP 4.14, HBA 4, HBD 2, PSA 82.93, QED 0.76
Compound (SMILES): Oc1ccc(-c2c[nH]c3ncc(-c4ccc5[nH]ccc5c4)cc23)cc1
InChIKey: GPMRASYSIQENIJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK1 (unknown origin) using KKGRSRSRSRSRSR as substrate after 40 mins in presence of [gamma-33P]ATP by microbeta scintillation counting
Measurement: EC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 325.37, ALogP 5.08, HBA 2, HBD 3, PSA 64.7, QED 0.42
Compound (SMILES): Cc1ccc(OC2CCN(c3c(C#N)cnc4c(F)cc(F)cc34)CC2)cn1
InChIKey: SXUWOYSHRDUBTM-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 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 380.4, ALogP 4.14, HBA 5, HBD 0, PSA 62.04, QED 0.68
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3cccc4sccc34)CC1)CCCC2(C)O
InChIKey: FIIKFPYCOKYZNU-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 = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 438.6, ALogP 3.13, HBA 7, HBD 1, PSA 61.6, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)c(F)c1I
InChIKey: CQHKEZIRJVNOMN-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 = 183.7 nM (pChEMBL 6.739999771118164)
Descriptors: MW 535.32, ALogP 4.76, HBA 3, HBD 1, PSA 35.58, QED 0.45
Compound (SMILES): C[C@H]1[C@H](NC(=O)OCCCCC2CCCCC2)C(=O)N1Oc1cccc(S(C)(=O)=O)c1
InChIKey: IMSPPFSGDZGJCY-JXFKEZNVSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human spleen NAAA expressed in HEK293 cells using PAMCA as substrate preincubated for 10 mins followed by substrate addition measured after 50 mins by fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 452.57, ALogP 3.46, HBA 6, HBD 1, PSA 102.01, QED 0.45
Compound (SMILES): O=C(Nc1cc(C2CC2)on1)n1ccc2cc(Oc3ncnc4c3CCNC4)ccc21
InChIKey: HOFIJJHPMWDMBV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) expressed in mouse Ba/F3 cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 416.44, ALogP 3.81, HBA 8, HBD 2, PSA 107.1, QED 0.52
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC4CC(=O)N(c5ccc(C(F)(F)F)cc5)C4)nc3)nc2n(CCC)c1=O
InChIKey: BZMGFDQWTZVROK-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 570.57, ALogP 4.22, HBA 8, HBD 1, PSA 115.11, QED 0.32
Compound (SMILES): Clc1nc(NCCc2ccccc2)c2ccccc2n1
InChIKey: PIDHJCVMHIYBKH-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-induced human recombinant amyloid beta (1 to 40 residues) aggregation expressed in Escherichia coli measured over 24 hrs by ThT-based fluorescence spectroscopic method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 283.76, ALogP 3.94, HBA 3, HBD 1, PSA 37.81, QED 0.74
Compound (SMILES): O=[N+]([O-])c1cccc(C2Nc3ccccc3-c3cc(-c4ccccc4)nn32)c1
InChIKey: IBSLRCXTUSXLEK-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) assessed as reduction in uric acid formation using xanthine as substrate after 30 mins by UV-Vis spectrophotometric assay
Measurement: IC50 = 20890 nM (pChEMBL 4.679999828338623)
Descriptors: MW 368.4, ALogP 5.1, HBA 5, HBD 1, PSA 72.99, QED 0.4
Compound (SMILES): CCc1ccc(-c2c(-c3nn(C)c4ncnc(N5CCN(C)CC5)c34)cnn2C)cc1
InChIKey: BSKLKYWPVMNTEF-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of full length recombinant human FLAG-tagged PDE2A3 expressed in sf21 cells using [3H]cGMP as substrate by scintillation proximity assay
Measurement: IC50 = 1407 nM (pChEMBL 5.849999904632568)
Descriptors: MW 416.53, ALogP 2.75, HBA 8, HBD 0, PSA 67.9, QED 0.51
Compound (SMILES): CC(=O)c1ccc(OCCCCCCN2CCN(Cc3ccccc3)CC2)cc1O
InChIKey: SDUDFQIXRKFKKE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 410.56, ALogP 4.35, HBA 5, HBD 1, PSA 53.01, QED 0.44
Compound (SMILES): CN1c2ccccc2C(c2ccc(F)cc2)c2ccccc21
InChIKey: YVMXRJYSWRYGNP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 289.35, ALogP 5.09, HBA 1, HBD 0, PSA 3.24, QED 0.6
Compound (SMILES): Cc1c2ccc(-c3ccc([C@@H](Oc4cc(N5CCC6(CC5)CN[C@H](C(=O)O)C6)nc(N)n4)C(F)(F)F)cc3)cc2nn1C
InChIKey: YLOZYJKUIMLUAH-JYFHCDHNSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 595.63, ALogP 4.64, HBA 9, HBD 3, PSA 131.42, QED 0.29
Compound (SMILES): O=C(Nc1ccc(C(=O)CCl)cc1)Nc1ccc(-c2nc(N3CCOCC3)c3cccnc3n2)cc1
InChIKey: PLXJVMQUYXVZPB-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Competitive inhibition of human PI3K p110alpha/p85alpha using PIP2 as substrate preincubated for 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 502.96, ALogP 4.59, HBA 7, HBD 2, PSA 109.34, QED 0.29
Compound (SMILES): C=CC(=O)Nc1ccc(Cn2c(=O)c(-c3ccccc3Cl)cc3cnc(NCCCCN(CC)CC)nc32)cc1
InChIKey: MAHOGAZFXGHMDL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using 5-FAM-KKKKEEIYFFF-NH2 as substrate preincubated for 15 mins followed by peptide substrate addition measured after 3 hrs by caliper capillary electrophoresis method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 559.11, ALogP 5.82, HBA 7, HBD 2, PSA 92.15, QED 0.16
Compound (SMILES): NC(=O)c1cccc(C2C[C@H]3CC[C@H](C2)N3Cc2c(F)cccc2F)c1
InChIKey: XRFPDVNCPJCKCN-IAGOWNOFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DPN from recombinant human mu opioid receptor expressed in CHOK1 cell membranes
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 356.42, ALogP 3.97, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC23CCCCN2CCCC3)cc1F
InChIKey: RJCFHJAHXZNRRQ-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 459.01, ALogP 4.56, HBA 6, HBD 2, PSA 74.33, QED 0.66
Compound (SMILES): Oc1cccc(C2C[C@H]3CC[C@H](C2)N3CC(O)Cc2ccccc2)c1
InChIKey: QOOMWRCPEQBILM-JLMWTWJWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DPN from recombinant human mu opioid receptor expressed in CHOK1 cell membranes
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 337.46, ALogP 3.71, HBA 3, HBD 2, PSA 43.7, QED 0.87
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4ccc(OC)c(OC)c4)ccc2C)C3)ccc1C
InChIKey: MMVRFDDWIOGKSL-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of full-length recombinant human His-tagged BMX expressed in baculovirus expression system using Poly(4:1 Glu, Tyr) as substrate after 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 607.67, ALogP 5.81, HBA 8, HBD 3, PSA 138.02, QED 0.2
Compound (SMILES): CC(=O)N1CCN(C(=O)c2ccc([C@H]3CN(Cc4c(C)cccc4F)C[C@@H]3N(C)C)cc2C)CC1
InChIKey: IDLSQLYKZOWCRN-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 480.63, ALogP 3.28, HBA 4, HBD 0, PSA 47.1, QED 0.66
Compound (SMILES): c1ccc2c(c1)CN[C@@H](CN(CCCCNCC1CCSCC1)[C@H]1CCCc3cccnc31)C2
InChIKey: VMUZNUDUOJPDTC-IZLXSDGUSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF-1alpha stimulated Ca2+ flux preincubated for 25 mins followed by SDF-1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
Measurement: IC50 = 69.6 nM (pChEMBL 7.159999847412109)
Descriptors: MW 478.75, ALogP 4.99, HBA 5, HBD 2, PSA 40.19, QED 0.47
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccncc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: OXBYSAIKLIIWLF-OIJLSCDASA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human Y2 receptor expressed in CHO cell membranes after 120 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 1845.19
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2noc3c(Nc4ccc(S(C)(=O)=O)cc4F)ncnc23)CC1
InChIKey: WKHKNVJKESVXPT-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHOK1 cells co-expressing CRE-luciferase incubated for 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 491.55, ALogP 4.02, HBA 9, HBD 1, PSA 127.52, QED 0.58
Compound (SMILES): Oc1cc(-c2ccccc2)nc2nnnn12
InChIKey: ZEMGYOQXYFNSGE-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of human cGAS (2 to 522 residues) expressed in Sf9 insect cells assessed as reduction in cGAMP level using ISD DNA as substrate in presence of ATP and GTP incubated for 1 hr followed by Cy5-labeled cGAMP addition measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 213.2, ALogP 0.89, HBA 6, HBD 1, PSA 76.2, QED 0.65
Compound (SMILES): CCC(C)(C)C(=O)N(C)C(C)c1ccccc1
InChIKey: CWCRVUYFCYDBSD-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human HT-29 cells assessed as reduction in TNFalpha/z-VAD-FMK-induced necrosis after 24 hrs by Cell Titer-Glo luminescent cell viability assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 233.35, ALogP 3.64, HBA 1, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): CC1(c2ccc(/C=C/C(=O)NCC(F)F)cc2)c2ccc(O)cc2CCN1c1ccc(F)cc1
InChIKey: VGURYIFDOXQWCN-YIXHJXPBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrogen addition measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 1174 nM (pChEMBL 5.929999828338623)
Descriptors: MW 466.5, ALogP 5.25, HBA 3, HBD 2, PSA 52.57, QED 0.49
Compound (SMILES): CCCn1c(-c2cccc(OC)c2)nc2nc(C3CCCC3)[nH]c2c1=O
InChIKey: PXYOVLXLEHMWCR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 352.44, ALogP 3.86, HBA 5, HBD 1, PSA 72.8, QED 0.76
Compound (SMILES): CC(C)(C)n1nc(Sc2cccc(Cl)c2)c2c(N)ncnc21
InChIKey: PNPUVQZAAVTLKS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase domain (254 to 536 residues) expressed in Escherichia coli BL21 (DE3) using abltide as substrate pre-incubated for 10 mins followed by ATP addition measured after 20 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.85, ALogP 3.97, HBA 6, HBD 1, PSA 69.62, QED 0.77
Compound (SMILES): Cc1cccc(F)c1CN1C[C@H](c2cn(C)c3c(N4CCN(C)C(=O)C4)cccc23)[C@@H](N(C)C)C1
InChIKey: XHEHKTJNMBWBPE-BVAGGSTKSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of OG(488) labeled probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 477.63, ALogP 3.43, HBA 5, HBD 0, PSA 34.96, QED 0.56
Compound (SMILES): Cc1noc(-c2ccc(Cl)cc2)c1COc1ccc(CCC(=O)O)c(C)c1C
InChIKey: QHWNTGKCVTVJGS-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 short splice variant expressed in HEK293 cells assessed as increase in intracellular calcium flux by Fluo-4 NW dye based FLIPR assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 399.87, ALogP 5.52, HBA 4, HBD 1, PSA 72.56, QED 0.57