lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1CN(C(=O)N2C(c3ccc4c(c3)N(c3ccccc3)C(=O)CNC4=O)=N[C@@H](c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)CCN1
InChIKey: PENAOFSOABMOLO-AJQTZOPKSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-tagged human MDM2 extracted from Escherichia coli BL21 (DE3) assessed as dissociation constant
Measurement: Kd = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 667.55, ALogP 5.5, HBA 5, HBD 2, PSA 114.42, QED 0.3
Compound (SMILES): O=C([C@H]1CCN1S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)N(Cc1ccc(C2CCCCC2)cn1)c1ccc2c(=O)[nH]ncc2c1
InChIKey: VPZCOFCROGWLOY-JOCHJYFZSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of C-terminal 6His-tagged recombinant human STAT3 (127 to 711 residues) DNA-binding activity transfected in v-Src transformed mouse NIH3T3 cell nuclear extract preincubated for 10 mins followed by addition of radiolabeled hSIE and measured after 30 mins by EMSA analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 647.63, ALogP 5.06, HBA 6, HBD 1, PSA 116.33, QED 0.17
Compound (SMILES): C[C@H](Oc1ccc2c(c1)OCc1ccc(-c3ncccn3)cc1-2)C(N)=O
InChIKey: CFNLAPBKYSNXEO-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) incubated for 60 mins in presence of ATP by ADP-Glo reagent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.37, ALogP 2.96, HBA 5, HBD 1, PSA 87.33, QED 0.78
Compound (SMILES): CC(C)(C(=O)NCCSc1ccccc1C(F)(F)F)P(=O)(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: VXEHOFNBCTZSJL-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: Q5F914
Assay: Activation of N-terminal His-tagged recombinant Neisseria gonorrhoeae ClpP expressed in Escherichia coli SG1146(DE3) assessed as degradation of casein-FITC preincubated for 10 mins followed by casein addition measured for over 100 mins by fluorescence based assay
Measurement: EC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 627.51, ALogP 7.74, HBA 3, HBD 1, PSA 46.17, QED 0.12
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(C#N)nc2cc1OCCCN1CCCCC1
InChIKey: NEJODHSPAWSHOK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of NSD2 (unknown origin) by AlphaLISA assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 466.63, ALogP 4.05, HBA 8, HBD 1, PSA 86.54, QED 0.55
Compound (SMILES): CN1C(=O)CNC(=O)/C1=C/c1ccc(/C=C/C(=O)NO)cc1F
InChIKey: MXBNEHPRZRZLCK-FMVMLBDOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 28.66 nM (pChEMBL 7.539999961853027)
Descriptors: MW 319.29, ALogP 0.27, HBA 4, HBD 3, PSA 98.74, QED 0.42
Compound (SMILES): COc1cccc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)c1
InChIKey: BXMKDTWGFLBPKB-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 385.47, ALogP 4.58, HBA 5, HBD 1, PSA 50.53, QED 0.56
Compound (SMILES): Cc1cccc(C)c1N1CC[C@@H](N2Cc3ccccc3N(Cc3ccccc3C(F)(F)F)C2=O)C1
InChIKey: WKDINXKCGOAGPJ-HSZRJFAPSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: In Vitro Assay: Adherent cells (CHO-K1 C5AR1 beta-arrestin cell line, DiscoverX, CA USA) are washed with PBS, detached by incubation with Dissociation Buffer (Gibco Cat #13151-014, 2 ml per 165 cm2 dish) for 3 minutes, then washed with 10 ml PBS (without Mg++ and Ca++) and counted. 7′500 cells/384-well are seeded out in 384-well plates (Cell culture plate MTP384 white Polystyrene, Corning, Cat #3570) in 20 μI/well Cell plating medium (F12 HAMs/10% FCS/1% P/S) and incubated at 37° C./5% CO2/24 h. 5 μl Antagonist at 6-fold end concentration or DMSO control is added to assay medium and subsequently 5 μl 1-10 nM C5a agonist at 6 fold end concentration. Cells are centrifuged for 1 min at 1000 rpm and incubated for 1.5 hour in at 37° C. Plates are equilibrated at room temperature for several minutes before adding 12 μI/well Detection Reagent (PathHunter Detection Kit, DiscoverX, Cat #93-0001). Plates are centrifuged for 1 min at 1000 rpm and incubated for 45 minutes at RT before being measured on a Fluostar Optima, BMG Labtech. IC50 values are calculated from a serial dilution range of antagonist using inhouse software and given in nmol/l.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 479.55, ALogP 6.54, HBA 2, HBD 0, PSA 26.79, QED 0.42
Compound (SMILES): Cc1nc2sc3c(NCC4CCC4)nncc3c2c(C)c1Cl.Cl
InChIKey: OMLDAPWGRKNVQD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing chimeric Gqi5 in presence of acetylcholine by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 332.86, ALogP 4.72, HBA 5, HBD 1, PSA 50.7, QED 0.75
Compound (SMILES): O=C(NO)[C@H](NS(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1)C1CCN(C(=O)c2ccccc2)CC1
InChIKey: ZRQWUQCXSKEXGA-XMMPIXPASA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of recombinant human full-length ADAMTS5 using FAM-Thr-Glu-Ser-Glu-Ser-Arg-Gly-Ala-Ile-Tyr-Lys-Lys-TAMRA as substrate by FRET assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 511.58, ALogP 3.2, HBA 5, HBD 3, PSA 115.81, QED 0.33
Compound (SMILES): CCN(CC1CCN(c2ccc(C(=O)OC)cc2N)CC1)C(=O)CCCCCCN(C(=O)c1ccc(F)cc1)C(C)C
InChIKey: QEAHIVKIJKPIBT-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Induction of Rluc8-tagged and GFP2-tagged K-Ras G12V mutant (unknown origin) disruption extracted from HEK293-EBNA cells assessed as intracellular K-Ras G12V membrane anchorage disruption by measuring effective concentration measured after 24 hrs by BRET assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 582.76, ALogP 5.76, HBA 6, HBD 1, PSA 96.18, QED 0.17
Compound (SMILES): O=C(NO)c1ccc(CC(=O)N2CCc3c(c4ccccc4n3Cc3ccccc3)C2)cc1
InChIKey: PEVVAQSQBIORGB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6xHis-tagged full-length recombinant human HDAC1 (1 to 482 residues) expressed in Sf9 insect cells using a fluorogenic substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 1203 nM (pChEMBL 5.920000076293945)
Descriptors: MW 439.52, ALogP 3.94, HBA 4, HBD 2, PSA 74.57, QED 0.37
Compound (SMILES): COCOC[C@H](Cc1ccc(C)cc1)n1c(=N)n(C(C)c2ccc(C)cc2)c2cccnc21
InChIKey: FEVLZTYQOHASIC-FHZUCYEKSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 = 933 nM (pChEMBL 6.03000020980835)
Descriptors: MW 444.58, ALogP 4.95, HBA 6, HBD 1, PSA 65.06, QED 0.29
Compound (SMILES): Cc1ccc(C[C@@H](CSC(C)C)n2c(=N)n(Cc3ccc(C)cc3)c3ccccc32)cc1
InChIKey: YEEPTGWRDDSGSX-VWLOTQADSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: IP Accumulation Assay: HEK293 cells stably expressing OX2R are transfected with Gq alpha construct (6.4 ug per 10 cm dish) using Lipofectamine 3000 (ThermoFisher). 24 hours after transfection, cells are plated on poly-lysine-coated 96-well plates at 30,000 cells per well in Inositol-free DMEM+5% FCS with 5 uCi per ml Myo-[2-3H] Inositol (Perkin Elmer). Plates are incubated at 37° C. O/N in 8% C02 tissue culture incubator. Agonists are diluted serially in HBSS containing 10 mM Lithium Chloride. After removal of culture media, agonist solutions are added to the cells (100 ul/well) and incubated at 37° C. 45 min in 8% C02 incubator. Agonist solution is removed and cells are lysed on ice with 10 mM Formic Acid (40 ul/well) for 30 minutes. SPA Poly Lysine YSI beads (Perkin Elmer, cat #RPNQ0010) are added to the wells and mixed on a shaker for 30 minutes before reading on a Microbeta scintillation counter. Positive control curves run with all screens: orexin B and Yanagisawa (J. Med. Chem. 2015) agonist.
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 443.66, ALogP 6.51, HBA 4, HBD 1, PSA 33.71, QED 0.33
Compound (SMILES): CCCC[C@H](NC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2)C(=O)Nc1ccc(OC2CCN(C)CC2)nc1
InChIKey: UIXUCUAPLODAJE-NRFANRHFSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Binding affinity to G9a (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 523.68, ALogP 4.27, HBA 6, HBD 3, PSA 116.42, QED 0.45
Compound (SMILES): COc1cnc(N[C@H]2CC[C@H](N)CC2)nc1Nc1ccccc1S(=O)(=O)C(C)C
InChIKey: UZJVZHGPGBXVRC-SHTZXODSSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs by FRET assay
Measurement: IC50 = 3454.5 nM (pChEMBL 5.460000038146973)
Descriptors: MW 419.55, ALogP 3.09, HBA 8, HBD 3, PSA 119.23, QED 0.63
Compound (SMILES): C[C@@H](c1cccc(OC(=O)NCCCCCNc2c3c(nc4cc(F)ccc24)CCCC3)c1)N(C)C
InChIKey: KVRDCAGUOYDFAW-FQEVSTJZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition and measured after 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 136.87 nM (pChEMBL 6.860000133514404)
Descriptors: MW 492.64, ALogP 6.25, HBA 5, HBD 2, PSA 66.49, QED 0.33
Compound (SMILES): CC1=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@@H]2[C@@H](C)[C@@H](O)C1=O
InChIKey: YFWBZURPQVIRFW-IBRIGMFSSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 = 16350 nM (pChEMBL 4.789999961853027)
Descriptors: MW 318.33, ALogP 1.78, HBA 6, HBD 2, PSA 93.06, QED 0.71
Compound (SMILES): COc1c(OCC2CCOCC2)cc(N2C[C@@H](C)n3c(c(CCCOc4cc(C)c(Cl)c(C)c4)c4ccc(Cl)c(-c5c(C)nc(C)nc5C)c43)C2=O)c2c1cc(C(=O)O)n2C
InChIKey: ILLJXWSSBYARPQ-AREMUKBSSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl-2 (unknown origin) assessed as inhibition constant by FPA assay
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 868.86, ALogP 10.18, HBA 10, HBD 1, PSA 130.17, QED 0.12
Compound (SMILES): N[C@@H](Cc1c[nH]cn1)C(=O)NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: HQLQPAQMPSNPEL-IBGZPJMESA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by microplate reader based analysis
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 406.53, ALogP 2.72, HBA 5, HBD 4, PSA 108.72, QED 0.41
Compound (SMILES): CC(=O)NC[C@H](Cc1ccc(C)cc1)n1c(=N)n(Cc2ccc(C)cc2)c2ccccc21
InChIKey: VCRAUQDFVKPSFM-DEOSSOPVSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: IP Accumulation Assay: HEK293 cells stably expressing OX2R are transfected with Gq alpha construct (6.4 ug per 10 cm dish) using Lipofectamine 3000 (ThermoFisher). 24 hours after transfection, cells are plated on poly-lysine-coated 96-well plates at 30,000 cells per well in Inositol-free DMEM+5% FCS with 5 uCi per ml Myo-[2-3H] Inositol (Perkin Elmer). Plates are incubated at 37° C. O/N in 8% C02 tissue culture incubator. Agonists are diluted serially in HBSS containing 10 mM Lithium Chloride. After removal of culture media, agonist solutions are added to the cells (100 ul/well) and incubated at 37° C. 45 min in 8% C02 incubator. Agonist solution is removed and cells are lysed on ice with 10 mM Formic Acid (40 ul/well) for 30 minutes. SPA Poly Lysine YSI beads (Perkin Elmer, cat #RPNQ0010) are added to the wells and mixed on a shaker for 30 minutes before reading on a Microbeta scintillation counter. Positive control curves run with all screens: orexin B and Yanagisawa (J. Med. Chem. 2015) agonist.
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 426.56, ALogP 4.51, HBA 4, HBD 2, PSA 62.81, QED 0.45
Compound (SMILES): O=S(=O)(c1ccccc1)c1c[nH]c2c(C3CCN(CCCc4c[nH]c5ccc(Cl)cc45)CC3)cccc12
InChIKey: VJVCCLYEGDJQEL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-Citalopram from human SERT extracted from HEK293 cell membrane assessed as inhibition constant incubated for 60 mins by microbeta2 scintillation counter analysis
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 532.11, ALogP 6.95, HBA 3, HBD 2, PSA 68.96, QED 0.24
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: KPIYBDTXRDNRBO-MHZLTWQESA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by microplate reader based analysis
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 459.63, ALogP 5.46, HBA 5, HBD 2, PSA 63.25, QED 0.28
Compound (SMILES): CN(C)c1ccc(/C=N/c2c(N)n(C)c(=O)[nH]c2=O)cc1
InChIKey: DNLIYLUVPCAWIR-LZYBPNLTSA-N
Target: Triosephosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P60174
Assay: Inhibition of TPI (unknown origin)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 287.32, ALogP 0.47, HBA 6, HBD 2, PSA 96.48, QED 0.8
Compound (SMILES): O=C(O)c1cn(-c2ccc(-c3ccc(C(=O)N4CCNCC4)cc3)cc2)cc(O)c1=O
InChIKey: WMJGDYGFLDYARQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.44, ALogP 1.95, HBA 6, HBD 3, PSA 111.87, QED 0.6
Compound (SMILES): Cc1cc2cc(C(=O)N3C[C@@H](C)CC[C@@H]3c3ccccc3)ccc2nc1N
InChIKey: LCLVAQHMGYMOMU-YCRPNKLZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells assessed as inhibition of channel current at holding potential of -80 mV by automated patch clamp method
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 359.47, ALogP 4.74, HBA 3, HBD 1, PSA 59.22, QED 0.72
Compound (SMILES): Cc1nc(C)c(S(=O)(=O)N2CCC(c3cn4ncnc4cc3C)CC2)s1
InChIKey: NLBGQUQWNZUMHZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization preincubated for 140 secs followed by acetylcholine addition at EC20 for 125 secs and further incubated with acetylcholine at EC80 at 90 secs by Fluo-4-AM dye based fluorescence analysis
Measurement: IC50 = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 391.52, ALogP 2.68, HBA 7, HBD 0, PSA 80.46, QED 0.69
Compound (SMILES): Cn1ccc([C@H]2C[C@H](N(c3cc(F)c(NC(=O)c4ccnn(-c5ccc(F)cn5)c4=O)cc3F)c3cc(F)cn4nccc34)C2)n1
InChIKey: JQKCGXGVFJZXPB-IRJFHVNHSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Displacement of tracer 236 from N-terminal GST-tagged recombinant human MET F1200I mutant (956 to end residues) expressed in Sf9 insect cells incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 629.58, ALogP 4.9, HBA 10, HBD 1, PSA 115.24, QED 0.25
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1cc(NC(=O)c2ccc3cc(OC)ccc3n2)cc(B(O)O)c1)C1CCCCC1
InChIKey: IJUDYBZJDNXZQB-DEOSSOPVSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (M1 to Q1141 residues) (unknown origin) using FAM-cAMP as substrate incubated for 45 mins by TR-FRET IMAP assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 518.38
Compound (SMILES): Cc1nc2sc3c(NC4CC(c5ccncc5)C4)ncnc3c2c(C)c1Cl.Cl
InChIKey: RSKJUPCGARNCDW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing chimeric Gqi5 in presence of acetylcholine by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 395.92, ALogP 5.26, HBA 6, HBD 1, PSA 63.59, QED 0.51
Compound (SMILES): OC[C@H]1O[C@@H](c2nncn2-c2cc(Cl)ccc2Cl)[C@H](O)[C@@H](n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)[C@H]1O
InChIKey: RMJUHPPPAURXMB-OBJCFNGXSA-N
Target: Galectin-3 (SINGLE PROTEIN), Mus musculus
UniProt: P16110
Assay: Inhibition of his-tagged N-terminal recombinant mouse Gal-3 preincubated for 30 mins followed by Biotin-ASF addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 573.77, ALogP 3.16, HBA 10, HBD 3, PSA 131.34, QED 0.31
Compound (SMILES): COc1cc2c(NC3CCN(C(=O)OC(C)(C)C)CC3)cc(C#N)nc2cc1OCCCN1CCCC1
InChIKey: XCOMPIJYIFQUPV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of NSD2 (unknown origin) by AlphaLISA assay
Measurement: IC50 = 1645 nM (pChEMBL 5.78000020980835)
Descriptors: MW 509.65, ALogP 4.79, HBA 8, HBD 1, PSA 99.95, QED 0.51
Compound (SMILES): Cc1ccccc1-c1cc(C(=O)NC/C=C/S(C)(=O)=O)n[nH]1
InChIKey: UCGKKNJGDAEPOB-WEVVVXLNSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Binding affinity to 6his-tagged CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells assessed as inhibition constant measured over 45 mins
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 319.39, ALogP 1.67, HBA 4, HBD 2, PSA 91.92, QED 0.88
Compound (SMILES): CCN(Cc1ccnc(NC)n1)C(=O)CCCCCCN(C(=O)c1ccc(F)cc1)C(C)C
InChIKey: UKISUFUGERXVEU-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Induction of Rluc8-tagged and GFP2-tagged K-Ras G12V mutant (unknown origin) disruption extracted from HEK293-EBNA cells assessed as intracellular K-Ras G12V membrane anchorage disruption by measuring effective concentration measured after 24 hrs by BRET assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 457.59, ALogP 4.51, HBA 5, HBD 1, PSA 78.43, QED 0.45
Compound (SMILES): CC(c1c[nH]c(=O)c2ccccc12)N(C)C(=O)Nc1ccc(F)c(Cl)c1
InChIKey: OUXYILSEECTIGI-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 373.82, ALogP 4.55, HBA 2, HBD 2, PSA 65.2, QED 0.71
Compound (SMILES): COc1ccc2c(OC)cc(C(=O)Nc3cc(B(O)O)cc(C(=O)NC(C)C)c3)nc2c1
InChIKey: CZEWRONEUJFOLM-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (M1 to Q1141 residues) (unknown origin) using FAM-cAMP as substrate incubated for 45 mins by TR-FRET IMAP assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 437.26
Compound (SMILES): Cc1ncc(CNc2ncnc3c2oc2nc(C)c(Cl)c(C)c23)cn1.Cl
InChIKey: UNHLPLFPHKEIAK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing chimeric Gqi5 in presence of acetylcholine by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 354.8, ALogP 3.75, HBA 7, HBD 1, PSA 89.62, QED 0.6
Compound (SMILES): Cc1ccc(C[C@@H](CO)n2c(=N)n(Cc3ccc(C)cc3)c3ccc(C(F)(F)F)cc32)cc1
InChIKey: QWHDLLLEWJWEIG-QFIPXVFZSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.51, ALogP 5.38, HBA 4, HBD 2, PSA 53.94, QED 0.4
Compound (SMILES): O=S(=O)(O)OC[C@H]1OC(O)[C@H](O)[C@@H]1O
InChIKey: CODWLLHMBXREHM-SOOFDHNKSA-N
Target: Ribose-5-phosphate isomerase B (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKD7
Assay: Competitive inhibition of Mycobacterium tuberculosis RPIB assessed as inhibition constant using D-ribose-5-phosphate as substrate by Cheng-Prusoff equation analysis
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 230.19, ALogP -2.76, HBA 7, HBD 4, PSA 133.52, QED 0.38
Compound (SMILES): O=C(Nc1ccc(-c2cn[nH]c2)cc1)C1CN(c2cccc(Cl)c2)N(c2cccc(Cl)c2)C1=O
InChIKey: ZOLVDYXLQKDQMN-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibition of Escherichia coli MurA C115D mutant at 50 uM using UNAG as substrate pre incubated for 15 mins followed by substrate addition and measured after 15 mins by microplate reader analysis relative to control
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 492.37, ALogP 5.41, HBA 4, HBD 2, PSA 81.33, QED 0.37
Compound (SMILES): COc1cc2c(NC3CCN(C(C)=O)CC3)cc(C#N)nc2cc1OCCCN1CCCC1
InChIKey: AWBVFJAFNIXJGO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of NSD2 (unknown origin) by AlphaLISA assay
Measurement: IC50 = 1407 nM (pChEMBL 5.849999904632568)
Descriptors: MW 451.57, ALogP 3.4, HBA 7, HBD 1, PSA 90.72, QED 0.62
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc2c(c1)CCN2C(=O)CN1CCOCC1)c1ccccc1
InChIKey: JVDJHTYIWQIOCA-ZIADKAODSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta (unknown origin) by enzymatic assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 538.6, ALogP 3.63, HBA 7, HBD 2, PSA 100.21, QED 0.37
Compound (SMILES): CN1C(=O)CNC(=O)/C1=C/c1ccc(N(C)C)c(/C=C/C(=O)NO)c1
InChIKey: VSJXQFGCNREVDO-UHFVGQSGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 344.37, ALogP 0.2, HBA 5, HBD 3, PSA 101.98, QED 0.41
Compound (SMILES): CCC(CC)CN[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCN1CCc2ccccc2C1
InChIKey: HLNQKBILRCWQJR-HHHXNRCGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.64, ALogP 4.28, HBA 3, HBD 3, PSA 60.16, QED 0.41
Compound (SMILES): CCOC(=O)C1=NN(c2ccc(Cl)cc2)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIKey: HIUSVJZXJUTUQG-CPJSRVTESA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 532.79, ALogP 6.16, HBA 5, HBD 1, PSA 71, QED 0.41
Compound (SMILES): CO[C@H]1CN(c2ccncc2NC(=O)c2nc(-c3ncccc3OC(F)(F)F)cnc2N)CC[C@@H]1N
InChIKey: FEFAAFLIBQXOAO-SJCJKPOMSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta (unknown origin) incubated for 15 mins in presence of 33P-ATP by Topcount scintillation counting method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 504.47, ALogP 2.22, HBA 10, HBD 3, PSA 154.4, QED 0.46
Compound (SMILES): Cc1cc(/C=C2/C(=O)NCC(=O)N2C)ccc1/C=C/C(=O)NO
InChIKey: FPXZKOBZLYNGDA-XVHQSRQOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 140.82 nM (pChEMBL 6.849999904632568)
Descriptors: MW 315.33, ALogP 0.44, HBA 4, HBD 3, PSA 98.74, QED 0.43
Compound (SMILES): COc1ccc(Cc2c(C)nc3ncnn3c2N(C)C)cc1OC
InChIKey: QVMYTUHZRZRVGD-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of ENPP3 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 327.39, ALogP 2.11, HBA 7, HBD 0, PSA 64.78, QED 0.71
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1cc2c(cc1-c1cccnc1)NC(=O)C2=C(C)C
InChIKey: YZZHVYRXYPYUSK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 435.51, ALogP 4.3, HBA 5, HBD 2, PSA 97.39, QED 0.58
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCC[N+](CC)(CC)CC.[Br-]
InChIKey: YMOSJCSCRMZVTC-WAQYZQTGSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human SIRT2 preincubated for 15 mins followed by H3K9Ac (KQTARK(Ac)STGGWW) peptide addition and measured after 5 mins
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 634.01, ALogP 8.06, HBA 4, HBD 3, PSA 79.46, QED 0.05
Compound (SMILES): CCOc1cc(CN2CCC(F)(CNc3ccc(C(=O)O)cc3C)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: XWPUGPPGVCRKPX-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O08858
Assay: Antagonist activity at N-terminal HA-tagged mouse SSTR5 expressed in CHO cells assessed as change in intracellular calcium level preincubated with agonist for 10 mins followed by compound addition by CRE-driven luciferase reporter based microplate reader
Measurement: IC50 = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 538.64, ALogP 6.71, HBA 5, HBD 2, PSA 71.03, QED 0.28
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)Oc1ccc([N+](=O)[O-])cc1
InChIKey: AKDYSTMMVAUGBG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH by fluorescence-based cayman assay
Measurement: IC50 = 4940 nM (pChEMBL 5.309999942779541)
Descriptors: MW 325.32, ALogP 3.41, HBA 4, HBD 2, PSA 97.26, QED 0.55
Compound (SMILES): Cc1nc2sc3c(N4CCC4)ncnc3c2c(C)c1Cl.Cl
InChIKey: SGWUIDXOZOZAIR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing chimeric Gqi5 in presence of acetylcholine by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 304.81, ALogP 3.72, HBA 5, HBD 0, PSA 41.91, QED 0.69
Compound (SMILES): S=C(NCCCCNC(=S)Nc1c2c(nc3c1CCC3)CCCC2)Nc1c2c(nc3c1CCC3)CCCC2
InChIKey: LNSQBUNVLVSCFP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 548.83, ALogP 5.26, HBA 4, HBD 4, PSA 73.9, QED 0.28
Compound (SMILES): CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O)C(C)C)[C@@H](C)O
InChIKey: ASKCKRFHUAEXBU-FSUDMPOFSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to N-terminal MDM2 (24 to 109 residues) (unknown origin) extracted from Escherichia coli BL21-Gold (DE3) assessed as dissociation constant by FRET analysis
Measurement: Kd = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 2167.51
Compound (SMILES): Cc1cc2ncnn2cc1C1CCN(S(=O)(=O)c2c(C)nn(C)c2C)CC1
InChIKey: QTOFUKWGMNKDSC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization preincubated for 140 secs followed by acetylcholine addition at EC20 for 125 secs and further incubated with acetylcholine at EC80 at 90 secs by Fluo-4-AM dye based fluorescence analysis
Measurement: IC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 388.5, ALogP 1.96, HBA 7, HBD 0, PSA 85.39, QED 0.68
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)Nc1ccc(C(=O)NCCCCCCC(=O)NO)cc1F)(C3)C2
InChIKey: JDCJDUHEACMDQD-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH using PHOME as substrate preincubated for 10 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 502.63, ALogP 4.88, HBA 4, HBD 5, PSA 119.56, QED 0.18
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C#Cc3ccc4c(c3)CCNC4=O)CC2)s1
InChIKey: ZILCITIYCAVCGP-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8VIJ5
Assay: Inhibition of OGA in rat PC12 cells assessed as OGlcNAcylated protein level incubated for 24 hrs by ELISA
Measurement: EC50 = 31.84 nM (pChEMBL 7.5)
Descriptors: MW 408.53, ALogP 2.65, HBA 5, HBD 2, PSA 74.33, QED 0.77
Compound (SMILES): Cc1c(OCc2ccccc2)cccc1N1CCN(CCCc2c[nH]c3ccc(C#N)cc23)CC1
InChIKey: WGQQCOOKIAFPKL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-Citalopram from human SERT extracted from HEK293 cell membrane assessed as inhibition constant incubated for 60 mins by microbeta2 scintillation counter analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 464.61, ALogP 5.68, HBA 4, HBD 1, PSA 55.29, QED 0.36
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3c[nH]c4ccc(Cl)cc34)nn2)nc(N)n1
InChIKey: HQOWBCHCTJPFSQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine 2B receptor overexpressed in HEK293 cells preincubated for 0.5 hrs followed by NECA stimulation by GloSensor cAMP assay
Measurement: IC50 = 45.4 nM (pChEMBL 7.340000152587891)
Descriptors: MW 440.9, ALogP 4.35, HBA 7, HBD 2, PSA 122.09, QED 0.43
Compound (SMILES): C[C@@H](COCCC(=O)N1CCN2c3ncc(C(F)(F)F)cc3OCC[C@H]2C1)Oc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: VNJNRVLJTOYNIN-ZFWWWQNUSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 (unknown origin)
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 565.47, ALogP 2.88, HBA 8, HBD 1, PSA 109.88, QED 0.4
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc(OCC(=O)c2ccc(Br)cc2)cc1
InChIKey: RCOQZBYKBXBZJR-MOSHPQCFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 434.29, ALogP 5.2, HBA 3, HBD 1, PSA 55.4, QED 0.44
Compound (SMILES): CCOC(=O)CC/C(C)=C/CCc1ccc2cc(OCc3ccccc3)ccc2n1
InChIKey: BEMHPTOKIWQUEM-DNTJNYDQSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at GAL4-tagged human PPARbeta/delta transfected in African green monkey COS7 cells assessed as transcriptional activation by measuring effective concentration incubated for 24 hrs by luciferase assay
Measurement: EC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 403.52, ALogP 6.04, HBA 4, HBD 0, PSA 48.42, QED 0.31
Compound (SMILES): Cl.OCCC[C@H](O)CCCCCCCC[C@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: BQPNCWXURUAKCD-SLPFLGAUSA-N
Target: Glucosylceramidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KHZ8
Assay: Inhibition of bovine liver beta-glucosidase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol by spectrometric analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 363.5, ALogP -0.34, HBA 7, HBD 7, PSA 133.41, QED 0.21
Compound (SMILES): Cn1c2c(c3ccccc31)CN(C(=O)OCc1ccc(C(=O)NO)cc1)CC2
InChIKey: NBLPZUIEJVLPOV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6xHis-tagged full-length recombinant human HDAC1 (1 to 482 residues) expressed in Sf9 insect cells using a fluorogenic substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 2135 nM (pChEMBL 5.670000076293945)
Descriptors: MW 379.42, ALogP 2.99, HBA 5, HBD 2, PSA 83.8, QED 0.54
Compound (SMILES): CC(C)(C(=O)NCCSc1ccccc1C(F)(F)F)P(=O)(c1ccccn1)c1ccccn1
InChIKey: PHBUDQKEDHTXBM-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: Q5F914
Assay: Activation of N-terminal His-tagged recombinant Neisseria gonorrhoeae ClpP expressed in Escherichia coli SG1146(DE3) assessed as degradation of casein-FITC preincubated for 10 mins followed by casein addition measured for over 100 mins by fluorescence based assay
Measurement: EC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 493.49, ALogP 4.5, HBA 5, HBD 1, PSA 71.95, QED 0.28
Compound (SMILES): CC(C)N(c1cc(F)c(NC(=O)c2ccnn(-c3ccc(F)cc3)c2=O)cc1F)c1cccn2nccc12
InChIKey: XFNYNTMTUAAWBQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Displacement of tracer 236 from N-terminal GST-tagged recombinant human MET F1200I mutant (956 to end residues) expressed in Sf9 insect cells incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 518.5, ALogP 5.1, HBA 7, HBD 1, PSA 84.53, QED 0.34
Compound (SMILES): CC[C@H]1CCC[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H](CC3CCCCC3)C(=O)[O-])[C@H]2OC(=O)c2ccccc2)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.[Na+]
InChIKey: TWXKNFLOADJAMJ-FDHRMNONSA-M
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Binding affinity to E-selectin SCR2 domain (unknown origin) by isothermal titration calorimetry
Measurement: Kd = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 710.81, ALogP 1.91, HBA 13, HBD 6, PSA 210.9, QED 0.16
Compound (SMILES): O=C1/C(=C/c2cccc(OCc3ccccc3)c2)Oc2cc(O)ccc21
InChIKey: UJLDJJQBSKOWAT-MTJSOVHGSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using p-tyramine as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 20 mins by Amplex Red reagent based fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.37, ALogP 4.59, HBA 4, HBD 1, PSA 55.76, QED 0.7
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)cc(C#N)nc2cc1OCCCN1CCCC1
InChIKey: DCCAQKTZHJSEKP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of NSD2 (unknown origin) by AlphaLISA assay
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 423.56, ALogP 3.49, HBA 7, HBD 1, PSA 73.65, QED 0.65
Compound (SMILES): O=C(NCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1ccccc1O
InChIKey: IAIZDKPXUHYSNL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 417.55, ALogP 5.22, HBA 4, HBD 3, PSA 74.25, QED 0.42
Compound (SMILES): Cl.O=C1COc2c(C(O)CNCCCc3cccc(C(F)(F)F)c3)ccc(O)c2N1
InChIKey: YIBFQTMYJFAKQR-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoceptor expressed in HEK293 cells assessed as induction of accumulation of cAMP by HTRF assay
Measurement: EC50 = 0.5129 nM (pChEMBL 9.289999961853027)
Descriptors: MW 410.39, ALogP 3, HBA 5, HBD 4, PSA 90.82, QED 0.42
Compound (SMILES): CN(C)C1CCN(C(=O)CCC(=O)C(c2ccc(Cl)cc2)C(C(=O)c2ccc(Cl)cc2)c2ccc(F)cc2Cl)CC1
InChIKey: MVSCLPPKLQIMRO-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (unknown origin) assessed as dissociation constant
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 617.98, ALogP 7.44, HBA 4, HBD 0, PSA 57.69, QED 0.22
Compound (SMILES): O=C1O[C@@H](CNS(=O)(=O)C2CC2)CN1c1ccc(N2CCOCC2)c(F)c1
InChIKey: QBLPCCKZXZHMEF-ZDUSSCGKSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using benzylamine as substrate
Measurement: IC50 = 11360 nM (pChEMBL 4.949999809265137)
Descriptors: MW 399.44, ALogP 1.07, HBA 6, HBD 1, PSA 88.18, QED 0.77
Compound (SMILES): CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1c(F)c(F)c(Cl)c(F)c1F
InChIKey: WVONDNFYDPRKFV-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Displacement of 5-carboxyfluorescein GpYLPQTV-NH2 probe from C-terminal 6His-tagged recombinant human STAT3 (127 to 711 residues) SH2 domain extracted from Escherichia coli BL21 (DE3) assessed as inhibition of dimerization preincubated for 30 mins followed by probe addition and measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 41400 nM (pChEMBL 4.380000114440918)
Descriptors: MW 643.06, ALogP 6.2, HBA 5, HBD 2, PSA 115.22, QED 0.16
Compound (SMILES): Cc1nc2ncnn2c(N(C)C)c1Cc1ccccc1Cl
InChIKey: RAVGQCRVFRCDQN-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of ENPP3 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 301.78, ALogP 2.74, HBA 5, HBD 0, PSA 46.32, QED 0.75
Compound (SMILES): c1ccc2c(-c3coc4cc(-c5ccc(N6CCNCC6)cc5)cnc34)cccc2c1
InChIKey: PISUPWGJJGVRQG-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 405.5, ALogP 5.72, HBA 4, HBD 1, PSA 41.3, QED 0.42
Compound (SMILES): Cc1ccc(C[C@@H](CO)n2c(=N)n(Cc3ccc(C)cc3)c3cc(Cl)ccc32)cc1
InChIKey: KJUVHZQEPWHGAB-QFIPXVFZSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: IP Accumulation Assay: HEK293 cells stably expressing OX2R are transfected with Gq alpha construct (6.4 ug per 10 cm dish) using Lipofectamine 3000 (ThermoFisher). 24 hours after transfection, cells are plated on poly-lysine-coated 96-well plates at 30,000 cells per well in Inositol-free DMEM+5% FCS with 5 uCi per ml Myo-[2-3H] Inositol (Perkin Elmer). Plates are incubated at 37° C. O/N in 8% C02 tissue culture incubator. Agonists are diluted serially in HBSS containing 10 mM Lithium Chloride. After removal of culture media, agonist solutions are added to the cells (100 ul/well) and incubated at 37° C. 45 min in 8% C02 incubator. Agonist solution is removed and cells are lysed on ice with 10 mM Formic Acid (40 ul/well) for 30 minutes. SPA Poly Lysine YSI beads (Perkin Elmer, cat #RPNQ0010) are added to the wells and mixed on a shaker for 30 minutes before reading on a Microbeta scintillation counter. Positive control curves run with all screens: orexin B and Yanagisawa (J. Med. Chem. 2015) agonist.
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 419.96, ALogP 5.02, HBA 4, HBD 2, PSA 53.94, QED 0.45
Compound (SMILES): O=c1cc(-c2ccc(F)cc2)oc2cc(-c3ccoc3)ccc12
InChIKey: HSICEIFWMLSUPK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 74.6 nM (pChEMBL 7.130000114440918)
Descriptors: MW 306.29, ALogP 4.86, HBA 3, HBD 0, PSA 43.35, QED 0.53
Compound (SMILES): CCCCCCCCCCCCC[C@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O.Cl
InChIKey: WZVMAVZYMXZJOE-LVFGHGIZSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human lysosome beta-glucosidase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol at 1000 uM by spectrometric analysis relative to control
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 345.52, ALogP 2.1, HBA 5, HBD 5, PSA 92.95, QED 0.31
Compound (SMILES): O=C(NC1(C(=O)Nc2cccc(Br)c2)CCCCC1)Oc1ccccc1
InChIKey: HKLSUVQOLLDBPP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH by fluorescence-based cayman assay
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 417.3, ALogP 4.88, HBA 3, HBD 2, PSA 67.43, QED 0.75
Compound (SMILES): N=C(N)Nc1cc(CN2C(=O)c3ccccc3C2C(=O)NCc2ccc(F)cc2)ccn1
InChIKey: RKAZMHNKHJBADK-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5 (1 to 637 residues)/MEP504 (2 to 342 residues)(unknown origin) expressed in baculovirus infected Sf21 insect cells using histone H4/SAM as substrate incubated for 5 hrs by MTase Glo assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 432.46, ALogP 2.54, HBA 4, HBD 4, PSA 124.2, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(CN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1
InChIKey: AIUAIKKIJNFGDN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 559.45, ALogP 3.5, HBA 6, HBD 2, PSA 144.07, QED 0.39
Compound (SMILES): C[C@H](Oc1ccc2c(c1)OCc1ccc(-c3ccncc3)cc1-2)C(N)=O
InChIKey: KYJKCDSBUIENGX-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) incubated for 60 mins in presence of ATP by ADP-Glo reagent assay
Measurement: IC50 = 3251.4 nM (pChEMBL 5.489999771118164)
Descriptors: MW 346.39, ALogP 3.56, HBA 4, HBD 1, PSA 74.44, QED 0.78
Compound (SMILES): Cc1nc2sc3c(NC4CC4(C)C)ncnc3c2c(C)c1Cl.Cl
InChIKey: SXJXPVORKSQSFA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing chimeric Gqi5 in presence of acetylcholine by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 332.86, ALogP 4.72, HBA 5, HBD 1, PSA 50.7, QED 0.74
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnn(-c4ccc(C#N)cc4Cl)c3)n2)CC1
InChIKey: AILLCBRMQPBNQN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of N-terminal GST-tagged full length human CDK1 (1 to 297 residues)/human Cyclin B1 (1 to 433 residues) expressed in baculovirus infected Sf21 cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 525.94, ALogP 3.71, HBA 8, HBD 1, PSA 116.8, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: WCKZIKXNXQVYOE-PMERELPUSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by microplate reader based analysis
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 617.79, ALogP 6.02, HBA 7, HBD 4, PSA 130.68, QED 0.16
Compound (SMILES): CNc1c(Cc2ccccc2)c(C)nc2ncnn12
InChIKey: CEAPAZGYUVMDDO-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of ENPP3 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 253.31, ALogP 2.07, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): COC[C@H](c1cnn2cc([C@@H](NC(=O)/C(F)=C\C3CC3)C3CCC(F)(F)CC3)nc2c1)N1C[C@@H](C(F)(F)F)NC1=O
InChIKey: DXCQOGDIWJABPB-RLVXRTCBSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of BSEP (unknown origin)
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 588.55, ALogP 4.62, HBA 6, HBD 2, PSA 100.86, QED 0.33
Compound (SMILES): COC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)CCl
InChIKey: VAZGYENRPNKRLP-UFYCRDLUSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin) using Z-Leu-Arg-AMC fluorometric dipeptide as substrate peincubated for 10 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 82.93 nM (pChEMBL 7.079999923706055)
Descriptors: MW 536.03, ALogP 0.89, HBA 6, HBD 5, PSA 172.48, QED 0.18
Compound (SMILES): CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@]2(C)C3=CC[C@@H](C4=CC(=O)O[C@@H]4O)[C@]3(C)CC[C@@H]2[C@@]2(C)C=CC(=O)OC(C)(C)[C@H]12
InChIKey: BDUITRCHUYXOOG-MIMBMGMYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse J774.A1 cells assessed as decrease in LPS/nigericin induced LDH level preincubated with LPS for 4 hrs followed by compound addition for 1 hr in presence nigericin by ELISA
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 542.63, ALogP 3.55, HBA 9, HBD 1, PSA 125.43, QED 0.32
Compound (SMILES): Cn1ccc(CCN(c2cc(F)c(NC(=O)c3ccnn(-c4ccc(F)cn4)c3=O)cc2F)c2cccn3nccc23)n1
InChIKey: LYOHHAARLYXZCT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Displacement of tracer 236 from N-terminal GST-tagged recombinant human MET F1200I mutant (956 to end residues) expressed in Sf9 insect cells incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 585.55, ALogP 4.06, HBA 10, HBD 1, PSA 115.24, QED 0.29
Compound (SMILES): Brc1c[nH]c2cc3cnccc3cc12
InChIKey: NXBHOGUUOJAZBN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of recombinant rat DYRK1A kinase domain (1 to 499 residues) expressed in bacteria using KKISGRLSPIMTEQ as substrate incubated for 30 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 916 nM (pChEMBL 6.039999961853027)
Descriptors: MW 247.09, ALogP 3.48, HBA 1, HBD 1, PSA 28.68, QED 0.65
Compound (SMILES): CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2CC(C(=O)O)N1C(=O)c2ccccc2C1=O
InChIKey: GHGYXSITKLEDOE-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Binding affinity to human DNMT1 expressed in Escherichia coli assessed as equilibrium dissociation constant by SPR analysis
Measurement: Kd = 841 nM (pChEMBL 6.079999923706055)
Descriptors: MW 496.61, ALogP 6.14, HBA 4, HBD 1, PSA 79.61, QED 0.34