lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: LJWVCFBXQPRYCK-PUIZYEDGSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Binding affinity to APC protein (303 to 739 residues) (unknown origin) incubated for 60 mins followed by probe addition and measured after 60 mins by competitive fluorescence polarization assay
Measurement: Kd = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 898.92, ALogP -2.04, HBA 13, HBD 12, PSA 371.08, QED 0.04
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3ccc4[nH]ncc4c3)=CC[C@@H]12
InChIKey: MOINKCDRPFJWIF-TZKZFTRPSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 388.56, ALogP 5.88, HBA 2, HBD 2, PSA 48.91, QED 0.6
Compound (SMILES): CCCC(CCC)(c1ccc(O)c(C)c1)c1ccc(OCC)c(C)c1
InChIKey: JTYNVVJZXUEMGL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone ES2 Green from full-length untagged human ERalpha expressed in insect cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 340.51, ALogP 6.29, HBA 2, HBD 1, PSA 29.46, QED 0.61
Compound (SMILES): Cc1cc(N2CCN(c3nc(Nc4cccc(C(F)(F)F)c4)nc(NC4CC4)n3)CC2)n2ncnc2n1
InChIKey: NDKYGYGMHJDWIS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by spectroscopy based Ellman's method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 511.52, ALogP 3.28, HBA 11, HBD 2, PSA 112.29, QED 0.4
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: RKRWLFGPFXGNAJ-JTPPURIGSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Inverse agonist activity at mouse MC5R expressed in HEK293 cells incubated for 2 hrs by AlphaScreen cAMP assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1007.16
Compound (SMILES): Cc1nnn2c1-c1ccc(-c3cnc(N)nc3)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: MGMFNQOIEOVLEJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of human His-tagged Brd2 bromodomain 1 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 403.88, ALogP 4.1, HBA 7, HBD 1, PSA 85.75, QED 0.54
Compound (SMILES): CNC(=S)NCCCC(=O)Nc1ccc(OCc2cccc(NC(=O)CSc3nc(C)cc(C)n3)c2)cc1
InChIKey: KAHBBEUVTJQBTC-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant His-tagged SIRT2 (56 to 356 residues) (unknown origin) expressed in Escherichia coli Transetta(DE3) using AcIQF as substrate preincubated for 30 mins followed by substrate and NAD+ addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 9560 nM (pChEMBL 5.019999980926514)
Descriptors: MW 552.73, ALogP 4.22, HBA 7, HBD 4, PSA 117.27, QED 0.11
Compound (SMILES): Cc1ccccc1-c1nc2ccc(-c3nc4c(C)ncc(C)n4n3)cc2[nH]1
InChIKey: OSPXTLOGZMHKNJ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of Ca2+/calmodulin-induced recombinant human full length N-terminal GST-tagged PDE10A1 expressed in baculovirus infected Sf9 cells using cAMP as substrate pretreated for 10 mins followed by substrate addition and measured after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 354.42, ALogP 4.26, HBA 5, HBD 1, PSA 71.76, QED 0.51
Compound (SMILES): Cc1ccc2nc(N3CC(=O)Nc4ccccc4C3)cc(NCCN)c2c1
InChIKey: WOFKSVPPBBPGPK-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV Long fusion protein assessed as protection against virus induced cytopathic effect in infected human Hep2 cells after 5 days by CCK8 assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 361.45, ALogP 2.87, HBA 5, HBD 3, PSA 83.28, QED 0.67
Compound (SMILES): NC1=NS(=O)(=O)N(Cc2ccc(Cl)cc2)c2nc(-c3ccccc3F)[nH]c21
InChIKey: HVPXCCMCQGTMRU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzipain using Bz-Pro-Phe-Arg-p-NA as a chromogenic substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 405.84, ALogP 2.84, HBA 4, HBD 2, PSA 104.44, QED 0.7
Compound (SMILES): Cc1cc(=O)n(Cc2nc3ccccc3n2CCCCO)c2ccccc12
InChIKey: DHNKOQROFNNYLW-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV long strain fusion protein infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 5 days by CCK8 assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 361.45, ALogP 3.48, HBA 5, HBD 1, PSA 60.05, QED 0.53
Compound (SMILES): OB1OCc2ccc(NC(=S)Nc3ccccc3)cc21
InChIKey: SPHBWOBLFQNTEP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 to 360 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 1148 nM (pChEMBL 5.940000057220459)
Descriptors: MW 284.15
Compound (SMILES): Cc1cc(F)cc([C@@H](N)Cn2c(=O)c(N3CCN(Cc4ccc(C(F)(F)F)o4)CC3)c(C)n(Cc3c(F)cccc3F)c2=O)c1
InChIKey: GHLJLYYCAQSRHI-SANMLTNESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in HEK293 cells co-expressing pGL4-NFATpromoter AP-1-luc assessed as inhibition of GnRH-induced NFAT promoter activation preincubated for 1 hr followed by GnRH addition measured after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 635.61, ALogP 4.73, HBA 8, HBD 1, PSA 89.64, QED 0.28
Compound (SMILES): Cc1[nH]c2c(N3CCC(O)CC3)c(C#N)c(C(F)(F)F)nc2c1Cl
InChIKey: RYIDVTZXCZJKOT-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q06495
Assay: Inhibition of human NaPi2a expressed in HEK293 cells coexpressing tetracyclin assessed as reduction in uptake of 33P-radiolabeled Pi incubated for 20 to 30 mins prior to substrate addition
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 358.75, ALogP 3.38, HBA 4, HBD 2, PSA 75.94, QED 0.82
Compound (SMILES): N#Cc1ccc(S(=O)(=O)NC(CC(=O)O)c2ccccc2)cc1
InChIKey: NVTLLURFGQHFPX-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of eEF2K (unknown origin) using peptide MH-1 as substrate after 2 hrs by ADP-Glo luminescent assay
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 330.37, ALogP 2.05, HBA 4, HBD 2, PSA 107.26, QED 0.84
Compound (SMILES): NC(=O)c1cc2ccccc2n1-c1cccc(CC(=O)O)c1
InChIKey: FRDOSHBYEKAKGZ-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of recombinant human sPLA2-10 expressed in Escherichia coli BL21(DE3) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 294.31, ALogP 2.36, HBA 3, HBD 2, PSA 85.32, QED 0.77
Compound (SMILES): CCCCNS(=O)(=O)c1ccc(Nc2ncc3c(n2)N(c2ccn(C)n2)C(CC)C(=O)N3C)cc1
InChIKey: HEVBIDCNQYUCRF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition human recombinant full length GST-tagged Plk2 expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 190.7 nM (pChEMBL 6.71999979019165)
Descriptors: MW 498.61, ALogP 2.93, HBA 9, HBD 2, PSA 125.35, QED 0.43
Compound (SMILES): COc1cc(-c2noc3c2CCCC3Oc2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: SOHMFVZPAJCQAH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) expressed in HEK293 cells harboring SCP99-Lon mutation assessed as reduction in Abeta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 419.46, ALogP 5.44, HBA 6, HBD 0, PSA 62.31, QED 0.43
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CCC(=O)/C=C/C)CC[C@@H]23)C[C@H]1O
InChIKey: VGMKRRGYTONKLW-FOWSJJJVSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Displacement of [3H]-1,25D3 from C-terminal GST-tagged human recombinant VDR LBD expressed in Escherichia coli BL21 (DE3) after 16 hrs by radioligand binding assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 412.61, ALogP 5.69, HBA 3, HBD 2, PSA 57.53, QED 0.44
Compound (SMILES): O=C(NO)c1cn(-c2cc(Cl)ccc2Oc2ccc(F)cc2)nn1
InChIKey: NXLUFTCWMNFMML-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni His-tagged HDAC8 expressed in Escherichia coli BL21 (DE3) cells using Fluor de Lys (R)-HDAC8 as substrate by fluorometric method
Measurement: IC50 = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 348.72, ALogP 2.97, HBA 6, HBD 2, PSA 89.27, QED 0.56
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccc(NS(=O)(=O)c4ccc(Cl)s4)cc3)nc2c1)c1cccc(C(F)(F)F)c1
InChIKey: AKGPHACNOHCSEX-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by spectrometric analysis
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 614.05, ALogP 6.83, HBA 7, HBD 2, PSA 118.37, QED 0.21
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](/C=N/NC(=O)c4ccncc4)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: LUUUUJRVTYPOJF-SUJQQOFHSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as reduction in [14C]AMG uptake after 1 hr by microbeta counting method
Measurement: EC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 525.99, ALogP 2.66, HBA 8, HBD 4, PSA 133.5, QED 0.26
Compound (SMILES): Cc1cnc2c(c1)CCC[C@@H]2N(C)C[C@H]1Cc2c(cccc2N2CCNCC2)CN1
InChIKey: RSENRXMUUIGFKE-QPPBQGQZSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha stimulation and measured for 90 secs by calcium flux assay
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 405.59, ALogP 2.82, HBA 5, HBD 2, PSA 43.43, QED 0.82
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc(CNC2CC2c2ccccc2)cc1
InChIKey: SASWVDSNDIXBIU-CCEZHUSRSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (157 to 852 amino acids) (unknown origin) expressed in Escherichia coli BL21(DE) using H3K4me2 substrate by amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 383.5, ALogP 4.57, HBA 3, HBD 3, PSA 67.15, QED 0.41
Compound (SMILES): O=C(O)[C@@H](Cc1ccc(F)cc1)[C@H]1CS1
InChIKey: UDCGSRXVBPQNAQ-VHSXEESVSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Irreversible inhibition of recombinant human carboxypeptidase A1 expressed in Pichia pastoris using N-(4-methoxyphenylazoformyl)-Phe-OH as substrate measured for 600 secs by double reciprocal plot analysis
Measurement: Ki = 60400 nM (pChEMBL 4.21999979019165)
Descriptors: MW 226.27, ALogP 2.18, HBA 2, HBD 1, PSA 37.3, QED 0.8
Compound (SMILES): Cc1nc(N)nc2c(OC3CCOCC3)cc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc12
InChIKey: UBTCFPBWLDOPTP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate by Kinase-Glo assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 544.01, ALogP 4.73, HBA 8, HBD 2, PSA 129.32, QED 0.33
Compound (SMILES): CN(CCCNC(=O)c1cccc(N(C)C)c1)Cc1ccccc1
InChIKey: ZJUIXZLQJIZZJN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from S1R in human Jurkat cell membranes after 2 hrs by liquid scintillation counting
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 325.46, ALogP 3, HBA 3, HBD 1, PSA 35.58, QED 0.76
Compound (SMILES): COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO[C@H]3C[C@@H]4C(C(=O)OC)=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@H](C)O3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)O[C@@H](OC)C[C@H]12
InChIKey: YPYLGRHDOPMGHC-QLUPERJSSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6-Induced STAT3 activation (unknown origin) expressed in human HepG2 cells expressing pSTAT3-luciferase pre-incubated for 1 hr before IL-6 stimulation for 6 hrs by luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 808.78, ALogP -3.15, HBA 21, HBD 7, PSA 286.51, QED 0.1
Compound (SMILES): O=C(Nc1cc(-c2cccc(O)c2)cc2[nH]ncc12)C1CC1
InChIKey: HCMVQAZIPLZCRY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) using TAMRA-ERMRPRKRQGSVRRRV-NH2 as substrate pretreated for 30 mins followed by substrate addition measured after 1 hr by IMAP assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 293.33, ALogP 3.28, HBA 3, HBD 3, PSA 78.01, QED 0.69
Compound (SMILES): CC(C)C(=O)Nc1cc(Br)ccc1-c1nnn[nH]1
InChIKey: HTKIQSFYTYCCRL-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Desensitization of GPR35 in human HT-29 cells assessed as inhibition of zaprinast-induced dynamic mass redistribution pretreated for 1 hr followed by zaprinast stimulation
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 310.16, ALogP 2.22, HBA 4, HBD 2, PSA 83.56, QED 0.91
Compound (SMILES): O=C(Nc1ccc(CCNc2ncnc3oc(-c4ccccc4)c(Cl)c23)cc1)Nc1ccccc1CN1CCC(O)CC1
InChIKey: WVLFHLOAIDRNCV-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged human recombinant Aurora A kinase domain (123 to 401 residues) expressed in Sf9 cells after 120 mins by kinase-glo luminescence assay
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 597.12, ALogP 6.8, HBA 7, HBD 4, PSA 115.55, QED 0.15
Compound (SMILES): O=C(CCc1cccnc1)NC1CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: IUAFXPWTROHDAR-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli assessed as SOS1-RAS complex formation by measuring exchange of GTP to BODIPY-GDP measured every 3 secs for 30 mins by fluorescence polarization assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.48, ALogP 3.28, HBA 3, HBD 2, PSA 61.02, QED 0.71
Compound (SMILES): N#Cc1ccc(-c2csc(N/N=C/c3ccc(N4CCCC4)cc3)n2)cc1
InChIKey: UTNXIUBCFYAUBY-OEAKJJBVSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using tyramine hydrochloride as substrate after 30 mins by Amplex Red reagent based horseradish peroxidase enzyme-coupled fluorescence assay
Measurement: IC50 = 66317 nM (pChEMBL 4.179999828338623)
Descriptors: MW 373.49, ALogP 4.73, HBA 6, HBD 1, PSA 64.31, QED 0.52
Compound (SMILES): Cc1ncc(C)n2nc(-c3ccn4cc(-c5nccs5)nc4n3)nc12
InChIKey: MRYFITSVZIKRKK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of Ca2+/calmodulin-induced recombinant human full length N-terminal GST-tagged PDE10A1 expressed in baculovirus infected Sf9 cells using cAMP as substrate pretreated for 10 mins followed by substrate addition and measured after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 348.4, ALogP 2.57, HBA 9, HBD 0, PSA 86.16, QED 0.49
Compound (SMILES): CC(C)CCc1cccc2occ(OCCO)c(=O)c12
InChIKey: DETTTYWMGIAAOW-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of mouse IL-5-induced cell proliferation in mouse Y16 cells after 48 hrs by WST-1 assay relative to control
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 276.33, ALogP 2.75, HBA 4, HBD 1, PSA 59.67, QED 0.88
Compound (SMILES): COC(=O)c1c(Nc2ccc(-c3ccc(OC)c(OC)c3)cc2)c2nccnc2n(O)c1=O
InChIKey: ALEQXPIFFCLRAW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 BH10 reverse transcriptase RNase H activity expressed in Escherichia coli using [32P]-labeled template primer 31Trna/21P as substrate pretreated for 5 mins followed by substrate addition by polyacrylamide gel electrophoresis method
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 448.44, ALogP 3.24, HBA 10, HBD 2, PSA 124.8, QED 0.34
Compound (SMILES): Cc1cc(N2CCN(c3nc(Cl)nc(Nc4cccc(C(F)(F)F)c4)n3)CC2)n2ncnc2n1
InChIKey: GSLAMSZEEYMKPM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by spectroscopy based Ellman's method
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 490.88, ALogP 3.36, HBA 10, HBD 1, PSA 100.26, QED 0.46
Compound (SMILES): O=C(Oc1ccccc1)N1CCC(CCn2ccc3ccc(F)cc32)CC1
InChIKey: VGAYWDLPPDNVBP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes assessed as reduction in enzyme-mediated 4-pyren-1-ylbutanoic acid release using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate incubated fro 60 mins by reversed phase HPLC method
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 366.44, ALogP 5.08, HBA 3, HBD 0, PSA 34.47, QED 0.65
Compound (SMILES): CC(=O)n1cc(C(=O)Nc2cc(CC(C)C)cc(C(=O)O)c2)c2ccccc21
InChIKey: YWXZHQPPSVOSLK-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged CBP (R1081 to G1197 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 378.43, ALogP 4.45, HBA 4, HBD 2, PSA 88.4, QED 0.69
Compound (SMILES): O=c1oc2cc(O)ccc2c(Nc2ccc(OCCN3CCCCC3)cc2)c1-c1ccc(F)cc1
InChIKey: QJGLQXAYEDBZKN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent estrogen ligand from recombinant human ERalpha expressed in insect cells incubated for 2 hrs by polarization
Measurement: IC50 = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 474.53, ALogP 5.91, HBA 6, HBD 2, PSA 74.94, QED 0.32
Compound (SMILES): Cn1cc(Cl)c(/C=N/NC(=S)SCC(=O)Nc2ccc(C(C)(C)C)cc2)n1
InChIKey: VSWRKUNFFVCFQC-AWQFTUOYSA-N
Target: Cystathionine gamma-lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P32929
Assay: Inhibition of cystathionine gamma-lyase (unknown origin) assessed as reduction in cysteine formation from CPM using L-cystathionine pre-incubated for 15 min followed by L-cystathionine and CPM addition and measured after 7 mins by fluorescence-based primary assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 424, ALogP 3.95, HBA 6, HBD 2, PSA 71.31, QED 0.43
Compound (SMILES): CCOC(=O)c1cnc2ccc(OCc3ccc(NCCCN)nc3)cc2c1SCC
InChIKey: KQEBSRKSENIYKQ-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum NMT preincubated for 10 to 20 mins followed by Hs pp60src (2 to 16 residues) substrate addition measured after 60 mins by CPM-based fluorescence assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 440.57, ALogP 4.26, HBA 8, HBD 2, PSA 99.36, QED 0.26
Compound (SMILES): Cl.N[C@H]1CC[C@@H](N[C@H]2[C@H]3Cc4ccccc4[C@H]32)CC1
InChIKey: XLRHPTGCSRKMLO-CRPIZTHCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected insect cells by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 242.37, ALogP 2.18, HBA 2, HBD 2, PSA 38.05, QED 0.83
Compound (SMILES): CC(C)(C)OC(=O)N1CC2(C1)CN(C(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)ccc1F)C2
InChIKey: BJNFZLBFEJFICR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to PARP1 in human OVCAR8 cells assessed as reduction in [125I]-KX1 binding by gamma counting analysis
Measurement: IC50 = 551.6 nM (pChEMBL 6.260000228881836)
Descriptors: MW 478.52, ALogP 3.35, HBA 5, HBD 1, PSA 95.6, QED 0.62
Compound (SMILES): Cc1oc2c(c1C(=O)Oc1cccnc1)C(=O)c1ncccc1C2=O
InChIKey: GYSDMHZEXAUXGU-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using TY18 (alpha-[32P]-cordycepin-3'-labeled) as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 334.29, ALogP 2.37, HBA 7, HBD 0, PSA 99.36, QED 0.52
Compound (SMILES): Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ccc(Cl)cn3)cc21
InChIKey: WNNQSUDKRDMZHR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARgamma LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 409.83, ALogP 4.69, HBA 6, HBD 1, PSA 86.47, QED 0.5
Compound (SMILES): CN(c1ccccc1)c1cncc(N2CC3CC(C2)N3)c1
InChIKey: JCNOCQQXCRLNLP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes
Measurement: Ki = 2.06 nM (pChEMBL 8.6899995803833)
Descriptors: MW 280.38, ALogP 2.4, HBA 4, HBD 1, PSA 31.4, QED 0.94
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](/C=N/O)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: KKRLLOZYSOKOAF-ZTWSIRMXSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as reduction in [14C]AMG uptake after 1 hr by microbeta counting method
Measurement: EC50 = 3576 nM (pChEMBL 5.449999809265137)
Descriptors: MW 421.88, ALogP 2.31, HBA 7, HBD 4, PSA 111.74, QED 0.32
Compound (SMILES): COc1ccc(CNC(=O)c2cccc(C(C)Oc3ccnc(Nc4cnn(C)c4)c3)c2)cc1OC
InChIKey: NCNHYUCCPQTBJQ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human GST-tagged ALK expressed in baculovirus expression system by Z'LYTE assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 487.56, ALogP 4.65, HBA 8, HBD 2, PSA 99.53, QED 0.34
Compound (SMILES): O=C(O)C1CCCN(CC/C=C/c2cccc(/N=N/c3cccc4ccccc34)c2)C1
InChIKey: XPFBDFBVESCJJA-LSVWQOIVSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 12302.69 nM (pChEMBL 4.909999847412109)
Descriptors: MW 413.52, ALogP 6.46, HBA 4, HBD 1, PSA 65.26, QED 0.45
Compound (SMILES): COc1ncc(-c2cc(O[C@@H]3CCOC3)c3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: YLPQMLSKPUQHLB-QGZVFWFLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate by Kinase-Glo assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 543.55, ALogP 3.84, HBA 9, HBD 2, PSA 138.55, QED 0.36
Compound (SMILES): NCc1cccc(Nc2n[nH]c3ncnc(Nc4cccc(O)c4)c23)c1
InChIKey: OUMZUIUUJCKLOT-UHFFFAOYSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of recombinant complement factor D catalytic domain (unknown origin) using Z-Lys-thiobenzyl as substrate pretreated for 1 hr followed by substrate addition by 2,4-dinitrobenzenesulfonyl-2,7-desmethyl-fluorescein probe based spectrofluorimetric thioesterolysis assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 347.38, ALogP 3, HBA 7, HBD 5, PSA 124.77, QED 0.38
Compound (SMILES): C#CCNC1CCc2c(OCCCOc3cccc4ccccc34)cccc21
InChIKey: FBWNUIMUNINGED-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured over 15 mins by Amplex red reagent-based fluorimetric method
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 371.48, ALogP 4.9, HBA 3, HBD 1, PSA 30.49, QED 0.45
Compound (SMILES): CCOC(=O)c1cc(C(=O)N2Cc3ccccc3C2)c(O)cc1O
InChIKey: MLQMUAZSWNRVBH-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-GDA from Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Kd = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 327.34, ALogP 2.43, HBA 5, HBD 2, PSA 87.07, QED 0.85
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: OWWTZNRRRPBJAS-QMZHBYBTSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMUR2 expressed in HEK293 cells assessed as induction of IP3 levels using myo-[2-3H(N)]-inositol after 60 mins by SPA-based topcount assay
Measurement: EC50 = 242.2 nM (pChEMBL 6.619999885559082)
Descriptors: MW 1068.25
Compound (SMILES): COc1cc2ncnc(N3CCCc4ccccc43)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: GFUZPPAKYYHUNX-YRNVUSSQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using FAM-labeled peptide substrate after 10 mins by mobility shift assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 417.51, ALogP 3.78, HBA 6, HBD 1, PSA 70.59, QED 0.62
Compound (SMILES): Cc1cnc(-c2ccc(S(N)(=O)=O)s2)nc1Nc1cc(C2CC2)n(C)n1
InChIKey: LOTNRMIDRONWNB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis PknB (M1 to G279 residues) expressed in Escherichia coli BL21 (DE3) cells using [T-33P]ATP as substrate after 50 mins in presence of GarA by liquid scintillation method
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 390.49, ALogP 2.52, HBA 8, HBD 2, PSA 115.79, QED 0.69
Compound (SMILES): CN(c1ccccc1)c1ccc(N2CC3CC(C2)N3)nn1
InChIKey: SRNXYWNLFJTHFS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes
Measurement: Ki = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 281.36, ALogP 1.79, HBA 5, HBD 1, PSA 44.29, QED 0.93
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc(N)c3-c3ccc(O)c(F)c3)n(-c3ccccc3)c(=O)c12
InChIKey: IZHWRLKLKIUFPI-HNNXBMFYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal His-tagged full length p110delta/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 471.5, ALogP 3.85, HBA 9, HBD 3, PSA 123.36, QED 0.36
Compound (SMILES): O[C@@H](COC[C@@H]1CCCO1)CN1CCN(c2ccccc2F)CC1
InChIKey: WIALFKJOQWJYSC-CVEARBPZSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human HRH1 expressed in HEK cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 4241 nM (pChEMBL 5.369999885559082)
Descriptors: MW 338.42, ALogP 1.5, HBA 5, HBD 1, PSA 45.17, QED 0.82
Compound (SMILES): C/C(=N\NC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1Cc1ccccc1)c1ccc(Cl)cc1
InChIKey: XFGGITNRFLPLAB-WGOQTCKBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of MAO-A inhibitor clorgyline by Amplex red dye-based fluorescence assay
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 481.96, ALogP 4.31, HBA 5, HBD 2, PSA 99.07, QED 0.42
Compound (SMILES): Cc1oc2c(c1C(=O)Oc1cccc(O)c1)C(=O)c1ncccc1C2=O
InChIKey: ZSOOAWZJBYBOPW-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using TY18 (alpha-[32P]-cordycepin-3'-labeled) as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 349.3, ALogP 2.68, HBA 7, HBD 1, PSA 106.7, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(C(=O)c3ccc(F)cc3)c2C(F)(F)F)cc1
InChIKey: UMKDVAXPKOOUDE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 414.34, ALogP 2.3, HBA 6, HBD 1, PSA 107.94, QED 0.52
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2ccc(C)cc12
InChIKey: SDMQBEXUQLADBO-NSHDSACASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of radioligand binding to human ERG expressed in HEK293 cell membranes by scintillation counting method
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 274.37, ALogP 2.48, HBA 5, HBD 3, PSA 84.06, QED 0.75
Compound (SMILES): COc1ccccc1OCC(O)Cn1cnc2ccccc21
InChIKey: AEHVIHMBTABNJE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Binding affinity to NT647 dye labeled recombinant human IDO1 (1 to 403 residues) by microscale thermophoresis method
Measurement: Kd = 86800 nM (pChEMBL 4.059999942779541)
Descriptors: MW 298.34, ALogP 2.48, HBA 5, HBD 1, PSA 56.51, QED 0.76
Compound (SMILES): CNC(=O)NC(=O)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCC2(CCNCC2)C1
InChIKey: MHOFTWBUYFFEPV-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP10 (unknown origin) using fluorescently-labeled substrate measured every min for 1 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 555.58, ALogP 3.9, HBA 7, HBD 3, PSA 122.83, QED 0.49
Compound (SMILES): CCCCCCCCCCCC(O)(OP(=O)(O)O)OP(=O)(O)O
InChIKey: MQHUYGWQBFFUAD-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of acid sphingomyelinase in human HuH7 cell lysate using NBD-sphingomyelin as substrate after 30 mins by TLC based fluorescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 378.3, ALogP 2.77, HBA 5, HBD 5, PSA 153.75, QED 0.17
Compound (SMILES): CC(=O)N1CCCN(c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)CC1
InChIKey: PQWMHWNARCGGQC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis PknB (M1 to G279 residues) expressed in Escherichia coli BL21 (DE3) cells using [T-33P]ATP as substrate after 50 mins in presence of GarA by liquid scintillation method
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 425.92, ALogP 3.69, HBA 6, HBD 2, PSA 90.04, QED 0.66
Compound (SMILES): Cc1cc(Oc2ccc3nc(COc4ccc(C(=O)O)cc4)n(C)c3c2)cc(C)c1N.Cl.Cl
InChIKey: YCSDYMFPKOYESA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARgamma LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 797 nM (pChEMBL 6.099999904632568)
Descriptors: MW 417.47, ALogP 4.84, HBA 6, HBD 2, PSA 99.6, QED 0.44
Compound (SMILES): CC(Oc1ccnc(Nc2cnn(CC(C)(C)O)c2)c1)c1cccc(C(=O)NCc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIKey: NRPGVXXIVNGVKK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of recombinant human GST-tagged ROS1 expressed in baculovirus expression system by Z'LYTE assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 588.03, ALogP 6.53, HBA 7, HBD 3, PSA 101.3, QED 0.19
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cccnc3OCc3ccccc3)cs2)cc1
InChIKey: RHPSXPWLHPRNOB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H]-2-(4-(ethylsulfonyl)phenyl)-N-(4-(2-(methoxymethyl)phenyl)thiophen-2-yl)acetamide from purified N-(HN)6-GST-TCS-human RORgammat (258 to 518 residues) incubated for 16 hrs by scintillation proximity assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 492.62, ALogP 5.36, HBA 6, HBD 1, PSA 85.36, QED 0.34
Compound (SMILES): CC(=O)N1CCC(Nc2ccc(-c3n[nH]c4c3CN(S(=O)(=O)c3c(Cl)cccc3Cl)CC4)cc2)CC1
InChIKey: ANJDKVNEDZQFNE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human GST-tagged c-MET preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by Hot-SpotSM kinase assay
Measurement: IC50 = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 548.5, ALogP 4.55, HBA 5, HBD 2, PSA 98.4, QED 0.49
Compound (SMILES): CCOc1ccc(Nc2nc(-c3cccc([N+](=O)[O-])c3)nc3ccccc23)cc1OCC
InChIKey: INWYQYHKPUZSNA-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured at 60 secs interval up to 120 mins by fluorescence assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 430.46, ALogP 5.75, HBA 7, HBD 1, PSA 99.41, QED 0.28
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3ccccc3-n3cccn3)n2)c(OC)cc1N1CCOCC1
InChIKey: CFRXMFRMVFYKOZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR T790M/L858R double mutant expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 512.57, ALogP 4.12, HBA 10, HBD 3, PSA 118.46, QED 0.28
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(NC2CCCCC2)cc1Cl
InChIKey: MDLHQNNKYAWRKZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 375.88, ALogP 1.45, HBA 5, HBD 4, PSA 121.52, QED 0.6
Compound (SMILES): O=S(=O)(c1cc(C(F)(F)F)c(O)c2ncccc12)C1CCCC1
InChIKey: MXZPWFQESQPBKT-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of c-terminal hexa-His tagged human MB-COMT expressed in HEK293 cell membrane homogenate using norepinephrine as substrate after 1 hr in presence of SAM by MTase glo methyltransferase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.34, ALogP 3.68, HBA 4, HBD 1, PSA 67.26, QED 0.9
Compound (SMILES): Cc1ccc([C@H](C)Nc2ccc3c(c2)N(C2CC2)C(C)C(=O)N3C)c(C)c1
InChIKey: SVQCMDHUVKEZPE-BHWOMJMDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of JQ1-FITC binding to His6-tagged BRD4-BD1 (unknown origin) expressed in Escherichia coli BL21 (DE3)-codon plus-RIL cells incubated in dark for 4 hrs by fluorescence anisotropy assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 363.51, ALogP 4.81, HBA 3, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): O=c1[nH]c2scc(-c3ccccc3)c2c(=O)n1O
InChIKey: MRHQBMPZNODPQD-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Inhibition of polymerase activity of recombinant HIV1 reverse polymerase assessed as reduction in extension of an 18 nucleotide DNA primer using template/primer and dNTPs incubated for 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.27, ALogP 1.66, HBA 5, HBD 2, PSA 75.09, QED 0.65
Compound (SMILES): CCCNC(=O)c1cc(NC(=O)NCc2cc(OCC)c(NS(C)(=O)=O)cc2OCC)ccc1OCC
InChIKey: YEJDUMHFAQDQMF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNNP as substrate after 30 mins
Measurement: IC50 = 184.1 nM (pChEMBL 6.739999771118164)
Descriptors: MW 536.65, ALogP 3.72, HBA 7, HBD 4, PSA 144.09, QED 0.29
Compound (SMILES): Cc1ccn(-c2cnoc2N)n1
InChIKey: PZXLYYGPEHBAFQ-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO2 in human SW48 cells assessed as decrease in conversion of tryptophan to N-formylkynurenine after 30 mins by fluorescence assay
Measurement: EC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 164.17, ALogP 0.75, HBA 5, HBD 1, PSA 69.87, QED 0.67
Compound (SMILES): CCCCCCCCNCCOc1ccc(C(CCC)(CCC)c2ccc(O)c(C)c2)cc1C
InChIKey: DSTHFILIGYNZTG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone ES2 Green from full-length untagged human ERalpha expressed in insect cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 467.74, ALogP 8.22, HBA 3, HBD 2, PSA 41.49, QED 0.23
Compound (SMILES): CC(=N)NCc1cccc(CNC(=O)[C@@H](N)CC(=O)O)c1.Cl.Cl
InChIKey: HXSRYCNFKOTUIF-LTCKWSDVSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse iNOS using [3H]L-arginine as substrate preincubated for 15 mins followed by NADPH addition measured after 20 mins in presence of FMN/FAD by liquid scintillation counting method
Measurement: IC50 = 1025 nM (pChEMBL 5.989999771118164)
Descriptors: MW 292.34, ALogP 0.19, HBA 4, HBD 5, PSA 128.3, QED 0.36
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C(C)C)nn3C)c12
InChIKey: SWWMCNSCTBCHOC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cells after 30 mins by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 445.53, ALogP 5.3, HBA 8, HBD 2, PSA 106.68, QED 0.38
Compound (SMILES): COc1cc2ncc(-c3cc(Cl)cc(NC(C)=O)c3)n2cc1S(=O)(=O)C(C)(C)C
InChIKey: KUWCVWUBTBWZHK-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length RIPK2 (unknown origin) pretreated for 30 mins followed by ATP addition measured after 2 hrs by ADP-d2 tracer based fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 435.93, ALogP 4.19, HBA 6, HBD 1, PSA 89.77, QED 0.66
Compound (SMILES): CCNC(=O)c1nnn(-c2nonc2N)c1CN1CCCCC1
InChIKey: XQYCULFOOOPMCY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3beta using YRRAAVPPSPSLSRHSSPHQS(PO4)EDEEE-NH2 as substrate after 60 mins in presence of [33gammaP]-ATP by topcount method
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 320.36, ALogP -0.03, HBA 9, HBD 2, PSA 127.99, QED 0.79
Compound (SMILES): COc1ccc(C(C)(C)C)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCCCC2)[C@H]1c1cccnc1N(C)C
InChIKey: XPJWZHNFAJGWEH-KRCBVYEFSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-fused CFTR F508del mutant (unknown origin) expressed in human CFBE41o cells assessed as increase in matured protein levels at cell surface after 18 to 24 hrs in presence of co-corrector 3-[(2R,4R)-4-({[l-(2,2-difluoro-l,3-benzodioxol-5-yl)cyclopropyl]carbonyl}amino)-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoic acid by luminescence assay
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 592.83, ALogP 6.19, HBA 6, HBD 2, PSA 95, QED 0.38
Compound (SMILES): COc1nc(Br)cnc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: XOJBRGMLSMEWQQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at recombinant human CCR4 expressed in CHO-K1 cells assessed as inhibition of CCL22 induced Ca2+ mobilization after 2 hrs by FMAT based fluorescence assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 378.63, ALogP 2.7, HBA 5, HBD 1, PSA 81.18, QED 0.88
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(NCc2ccccc2)cc1Cl
InChIKey: AGQYRESFJMYAJP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 429.93, ALogP 3.53, HBA 4, HBD 3, PSA 101.29, QED 0.53
Compound (SMILES): O/N=C(/CCC1CCCCC1)Nc1cccc(Cl)c1
InChIKey: UHMDAOLIDAANPD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine production by spectraphotometric assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 280.8, ALogP 4.9, HBA 2, HBD 2, PSA 44.62, QED 0.36
Compound (SMILES): COC(=O)c1cc2c(OC(=O)N(C)C)cccc2[n+](C)c1.[I-]
InChIKey: QZHWGLMCNHEXFS-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every min for 10 mins by Ellman's method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 289.31, ALogP 1.51, HBA 4, HBD 0, PSA 59.72, QED 0.62
Compound (SMILES): CCCOc1ccc(-c2cc(OCCN3CCNCC3)c3cc(OC)ccc3n2)cc1
InChIKey: VSSXMBMAMGKMDA-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA in Staphylococcus aureus SA-1199B expressing GrlA A116E mutant assessed as reduction in EtBr efflux incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 421.54, ALogP 3.98, HBA 6, HBD 1, PSA 55.85, QED 0.56
Compound (SMILES): CCCCOC(=O)COc1ccc(-c2ccc(/C(C)=N/NC(N)=S)cc2)cc1
InChIKey: OJPONTHJBKVSKR-HZHRSRAPSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity assessed as decrease in dopachrome formation using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 562 nM (pChEMBL 6.25)
Descriptors: MW 399.52, ALogP 3.63, HBA 5, HBD 2, PSA 85.94, QED 0.22
Compound (SMILES): CCS(=O)(=O)c1ccc(C(NC(C)=O)C(=O)Nc2cc(-c3cccnc3OCc3ccc(OC(F)(F)F)cc3)cs2)cc1
InChIKey: GXGDUSSGELSHSV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H]-2-(4-(ethylsulfonyl)phenyl)-N-(4-(2-(methoxymethyl)phenyl)thiophen-2-yl)acetamide from purified N-(HN)6-GST-TCS-human RORgammat (258 to 518 residues) incubated for 16 hrs by scintillation proximity assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 633.67, ALogP 5.9, HBA 8, HBD 2, PSA 123.69, QED 0.21
Compound (SMILES): COc1cc(OC)cc(-c2cn3ccc(-c4nc5c(C)ncc(C)n5n4)nc3n2)c1
InChIKey: MWOOMUVRYQOVFJ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of Ca2+/calmodulin-induced recombinant human full length N-terminal GST-tagged PDE10A1 expressed in baculovirus infected Sf9 cells using cAMP as substrate pretreated for 10 mins followed by substrate addition and measured after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 > 280 nM (pChEMBL 6.552999973297119)
Descriptors: MW 401.43, ALogP 3.14, HBA 9, HBD 0, PSA 91.73, QED 0.46
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)c1cc(F)c(O)c2ncccc12
InChIKey: TZTVOCRNTLVDNF-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of c-terminal hexa-His tagged human MB-COMT expressed in HEK293 cell membrane homogenate using norepinephrine as substrate after 1 hr in presence of SAM by MTase glo methyltransferase assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 371.31, ALogP 3.93, HBA 4, HBD 1, PSA 67.26, QED 0.69
Compound (SMILES): COc1ccc2c(c1)c1c(n2S(=O)(=O)c2ccc(Cl)cc2)CC(C)(C)CC1=O
InChIKey: CEOWGNHGKRXAKI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using [14C]-arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 45 mins by thin layer chromatographic method
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 417.91, ALogP 4.7, HBA 5, HBD 0, PSA 65.37, QED 0.62