lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O[C@H](CO)C(F)(F)F)N1C[C@@H]2[C@H](C1)[C@H]2c1ccn(-c2ccc(F)cc2)n1
InChIKey: MEDCQBUTCWNKGW-CLWVCHIJSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human MAGL using fluorogenic-7HCA as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorescence based assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 399.34, ALogP 2.72, HBA 5, HBD 1, PSA 67.59, QED 0.8
Compound (SMILES): CC(=O)NC[C@@H]1OC(=O)N2c3cc(F)c(C4=CCN(C(=O)CO)CC4)cc3OC[C@@H]12
InChIKey: RVDLDQGZCRPPDI-WMZOPIPTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 419.41, ALogP 0.66, HBA 6, HBD 2, PSA 108.41, QED 0.74
Compound (SMILES): O=C1COc2ccc(N3CCOC[C@H]3c3ccccc3)nc2N1
InChIKey: AUSLDGVMWQDFIM-ZDUSSCGKSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-fused MR LBD (unknown origin) expressed in human Huh7 cells assessed as inhibition of aldosterone-induced transcriptional activity after 3 hrs by luciferase reporter gene assay
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 311.34, ALogP 1.99, HBA 5, HBD 1, PSA 63.69, QED 0.92
Compound (SMILES): O=c1[nH]ccc2cc(F)c(NS(=O)(=O)c3ccc(N4CCC[C@H](O)C4)s3)cc12
InChIKey: VUWDOEHVLVUCCY-LBPRGKRZSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibition of human full length N-terminal His-tagged AICARFT expressed in Escherichia coli BL21 (DE3) using ZMP/10-formyltetrahydrofolate as substrate assessed as decrease in IMP levels after 1 hr by mass spectrometric method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 423.49, ALogP 2.49, HBA 6, HBD 3, PSA 102.5, QED 0.6
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(-n2cccc2CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XIYGJVNJPZOWAE-KTMFPKCZSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human N-terminal GST-tagged VEGFR2 cytoplasmic domain (790 to 1356 residues) expressed in baculovirus expression system preincubated for 10 mins followed by FAM-labeled peptide substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 547.66, ALogP 4.94, HBA 7, HBD 2, PSA 78.84, QED 0.25
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Cl)cc2sc(N3CCCC3)nc12
InChIKey: GYWXFCLYIQUKCF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat EP1 receptor expressed in African green monkey COS1 cells assessed as inhibition of prostaglandin-E2-induced increase in intracellular calcium level preincubated for 60 secs followed by prostaglandin-E2 addition measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 376.87, ALogP 3.8, HBA 6, HBD 1, PSA 71.25, QED 0.75
Compound (SMILES): Cc1ncnc2ccc(Nc3nn([C@H]4COCC[C@@H]4C#N)cc3C(N)=O)cc12
InChIKey: PGBIJJZJAXIUDR-PXAZEXFGSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged recombinant human JAK1 catalytic domain expressed in baculovirus expression system using LCB-EQEDEPEGDYFEWLW-NH2 as substrate preincubated for 30 mins followed by ATP addition measured after 120 mins by HTRF assay
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 377.41, ALogP 2.08, HBA 8, HBD 2, PSA 131.74, QED 0.71
Compound (SMILES): Cl.O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)Oc1ccc(-c2ccccc2)cc1
InChIKey: FFOFVBVSVNPYLB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at recombinant human dopamine D3 receptor expressed in CHO-K1 cells assessed as increase in cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 498.45, ALogP 6.35, HBA 4, HBD 1, PSA 44.81, QED 0.37
Compound (SMILES): NC(=O)c1ccc(-c2ccc(-c3cc(NCc4cccnc4)n4nccc4n3)cc2)cc1
InChIKey: SEVRMRFUNSWDSQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 420.48, ALogP 4.17, HBA 6, HBD 2, PSA 98.2, QED 0.43
Compound (SMILES): Cc1ccc(Sc2ccc(Sc3nnc[nH]3)nc2C(=O)Nc2ncns2)cn1
InChIKey: JADPOZIPXGRFTI-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as conversion of D-glucose to D-glucose-6-phosphate in presence of 10 mM glucose by G6PDH coupled spectrophotometric assay
Measurement: EC50 = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 428.53, ALogP 3.31, HBA 10, HBD 2, PSA 122.23, QED 0.48
Compound (SMILES): CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C(C)(C)CF)c1O
InChIKey: HSBSYPIMBQGRTP-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at TEV protease cleavage site linked GAL4-VP16-fused recombinant human CXCR2 expressed in cells assessed as inhibition of TEV protease tagged human CXCL1-stimulated beta-arrestin recruitment by CCF4-AM-fluorescence based FRET assay
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 404.89, ALogP 3.8, HBA 4, HBD 3, PSA 95.5, QED 0.51
Compound (SMILES): COC(=O)c1ccc(OCCN2CCCC2)c(NC(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1
InChIKey: QXDJBZNNCHQJQN-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of human MDH2 after 30 mins by oxaloacetate-dependent NADH oxidation assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 532.68, ALogP 5.43, HBA 6, HBD 1, PSA 77.1, QED 0.41
Compound (SMILES): COc1ccc(CN(C)C(=O)c2ccc3c(c2)OCO3)c(OC)c1
InChIKey: JURJSIXGZCBEDP-UHFFFAOYSA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920R3
Assay: Displacement of [3H]T-3364366 from D5D in rat liver microsomal membrane preincubated for 15 mins followed by radioligand addition measured after 150 mins by TopCount microscintillation counting assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 329.35, ALogP 2.7, HBA 5, HBD 0, PSA 57.23, QED 0.84
Compound (SMILES): OC[C@H]1O[C@@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: KBTDRQVARMJBHT-ZFDCCPEWSA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxy-benzamido)-1,1'-sulfanediyl-di-beta-D-galactopyranoside from human galectin-1 expressed in Escherichia coli XL1 blue by competitive fluorescence polarization assay
Measurement: Kd = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 390.43, ALogP -4.03, HBA 12, HBD 8, PSA 180.3, QED 0.21
Compound (SMILES): CN(C/C=C/c1cccc(F)c1)Cc1coc2ccccc12.Cl
InChIKey: PGNXEIAQJFDCLV-GZOLSCHFSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 295.36, ALogP 4.72, HBA 2, HBD 0, PSA 16.38, QED 0.68
Compound (SMILES): O=C(CS)NCCCCCCn1cc(Cl)c2cc(Cl)c(Cl)cc21
InChIKey: GVFRFFIHRORBSF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using RHKKAc as substrate by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 393.77, ALogP 5.21, HBA 3, HBD 2, PSA 34.03, QED 0.47
Compound (SMILES): Cc1ccc(-c2cc(-c3nn(C(C)C)c(N)c3C(N)=O)no2)cc1
InChIKey: NKVHHLOOWXMITQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET using KKKSPGEYVNIEFG as peptide substrate in presence of [gamma33P]ATP by radiometric assay
Measurement: IC50 = 1661 nM (pChEMBL 5.78000020980835)
Descriptors: MW 325.37, ALogP 2.78, HBA 6, HBD 2, PSA 112.96, QED 0.77
Compound (SMILES): O=C(NCc1cccc(OCCOc2nc[nH]n2)c1)c1nc2scc(-c3cccs3)c2c(=O)[nH]1
InChIKey: WFPGYUCYJRBHPK-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of APMA-activated recombinant human MMP-13 using Cy3-PLGLK(Cy5Q)AR-NH2 peptide as substrate measured after 40 mins by spectrofluorimetric method
Measurement: IC50 = 0.027 nM (pChEMBL 10.569999694824219)
Descriptors: MW 494.56, ALogP 3.22, HBA 9, HBD 3, PSA 134.88, QED 0.27
Compound (SMILES): Clc1ccc(-c2nnc(Cc3nc4ccccc4[nH]3)o2)c(Cl)c1
InChIKey: WSUPAWGFLAOISO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF induced EGFR phosphorylation in human KB cells preincubated for 90 mins followed by EGF addition for 5 mins by sandwich ELISA method
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 345.19, ALogP 4.51, HBA 4, HBD 1, PSA 67.6, QED 0.59
Compound (SMILES): CCOC(=O)c1cc(/C=C/c2sc3ccccc3[n+]2C)c2sc3ccccc3n12
InChIKey: HOJRLCKWEMQNGY-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H](-)CGP12177 from human beta1-AR expressed in CHOK1 cells after 2 hrs by TopCount microscintillation counting method
Measurement: Kd = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 419.55, ALogP 5.54, HBA 5, HBD 0, PSA 34.59, QED 0.28
Compound (SMILES): CN(Cc1ccc(Br)cc1)CC1CCN(c2nc(N)n[nH]2)CC1
InChIKey: XUYWIZKMAONWEA-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Mus musculus
UniProt: Q91XA9
Assay: Inhibition of mouse recombinant full length C-terminal His-tagged acidic mammalian chitinase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N'-diacetylchitobioside hydrate as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.31, ALogP 2.5, HBA 5, HBD 2, PSA 74.07, QED 0.84
Compound (SMILES): CC(C)N(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@H]1C[C@H](CCc2nc3cc(C(C)(C)C)ccc3[nH]2)C1
InChIKey: LXFOLMYKSYSZQS-YKPYGOBTSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: In Vitro Biological Assay: An in vitro biological assay that can be used includes the steps of (1) mixing a histone substrate (e.g., an isolated histone sample for a histone or modified histone of interest, or an isolated oligonucleosome substrate) with recombinant DOT1L enzyme (e.g., recombinant protein containing amino acids 1-416); (2) adding a candidate compound of the invention to this mixture; (3) adding non-radioactive and 3H-labeled S-Adenosyl methionine (SAM) to start the reaction; (4) adding excessive amount of non-radioactive SAM to stop the reaction; (4) washing off the free non-incorporated 3H-SAM; and (5) detecting the quantity of 3H-labeled histone substrate by any methods known in the art (e.g., by a PerkinElmer TopCount platereader).
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 562.72, ALogP 3.32, HBA 10, HBD 4, PSA 151.23, QED 0.25
Compound (SMILES): O=C(O)/C=C/c1ccc(Oc2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cn1
InChIKey: YNTUOQISYURLDY-ONNFQVAWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of selective estrogen receptor alpha degradation in human MCF7 cells harboring TK-ERE-Luc assessed as reduction in estradiol-induced transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 7750 nM (pChEMBL 5.110000133514404)
Descriptors: MW 405.43, ALogP 5.26, HBA 6, HBD 3, PSA 99.88, QED 0.39
Compound (SMILES): CNCCCc1cc(F)cc(CCc2cc(C)cc(N)n2)c1
InChIKey: PEJWJTGGAYICCM-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat neuronal NOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production by measuring oxidation of oxyHb to metHb measured for 6 mins by hemoglobin- NO capture assay
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 301.41, ALogP 3.05, HBA 3, HBD 2, PSA 50.94, QED 0.77
Compound (SMILES): CC(C)(CO)c1cc(NC(=O)n2ccc3cc(Oc4ncnc5c4CNC5)ccc32)no1
InChIKey: ZGAABDMRSZLIAU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) expressed in mouse Ba/F3 cells
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 434.46, ALogP 3.16, HBA 9, HBD 3, PSA 127.33, QED 0.44
Compound (SMILES): Cn1c(C(=O)Nc2cccc(CN3CCOCC3)c2)cc2sccc21
InChIKey: DFTUDFHBKPYGDZ-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using biotinylated H3K4me1 peptide as substrate preincubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 355.46, ALogP 3.32, HBA 5, HBD 1, PSA 46.5, QED 0.78
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cc2ccccc2n1CCCCCO
InChIKey: DCUKOOLRCDKDBT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as induction of Ca2+ flux after 10 mins by Fluor-4 AM dye based assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 380.53, ALogP 4.5, HBA 3, HBD 2, PSA 54.26, QED 0.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)CC(=O)O)C(C)C)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: BLXHAQUKQLQYMY-YYSGPKNVSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells assessed as increase in cAMP production incubated for 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 3933.64
Compound (SMILES): C[C@@H]1CN(c2ncc3c(n2)NC(=O)CO3)[C@H](c2ccccc2)CO1
InChIKey: VTICUVDBSMNOTN-YPMHNXCESA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human GAL4-DBD fused MR ligand binding domain transfected in human Huh7 cells co-expressing GAL4-RE-Luc assessed as reduction in aldosterone-induced luciferase activity after 16 hrs in presence of serum by luciferase reporter gene assay
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 326.36, ALogP 1.77, HBA 6, HBD 1, PSA 76.58, QED 0.91
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCNS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIKey: ABYTXWHZRDCHFV-SANMLTNESA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of human TG2 using AL5 as substrate by double reciprocal plot method
Measurement: Ki = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 609.75, ALogP 3.07, HBA 7, HBD 4, PSA 145.94, QED 0.14
Compound (SMILES): CN1CCN(c2nc(N)nc(Cc3ccccc3F)n2)CC1
InChIKey: SCVHZIQCRGEDNC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cells
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 302.36, ALogP 0.94, HBA 6, HBD 1, PSA 71.17, QED 0.91
Compound (SMILES): Oc1ccc(Nc2ncnc3ccc(NC(=S)NCc4ccccc4)cc23)cc1
InChIKey: YLPUENLJHNGVLQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant N-terminal GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus infected Sf9 insect cells using KHKKLAEGSAYEEV as substrate after 30 mins in presence of gamma-[32P]ATP by densitometry
Measurement: IC50 > 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 401.5, ALogP 4.57, HBA 5, HBD 4, PSA 82.1, QED 0.29
Compound (SMILES): COc1ccccc1-c1cc(NC(C)=O)nc(-c2ccccc2OC)c1
InChIKey: YHGNKVADFQZJPK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cell membranes after 180 mins
Measurement: Ki = 781 nM (pChEMBL 6.110000133514404)
Descriptors: MW 348.4, ALogP 4.39, HBA 4, HBD 1, PSA 60.45, QED 0.74
Compound (SMILES): O=C(NCCCc1ccccc1)N(CCO)Cc1coc2cccc(OCC3CCCCC3)c2c1=O
InChIKey: LHPJMYNVYPRSJR-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse Y16 cells assessed as reduction in cell proliferation after 48 hrs by WST-1 assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 492.62, ALogP 4.89, HBA 5, HBD 2, PSA 92.01, QED 0.37
Compound (SMILES): Cc1cc(=O)n(-c2ccccc2F)nc1C(=O)Nc1ccc(Oc2ccnc3c2ccn3C)cc1
InChIKey: CDOXNDLQNWWSNK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 14.41 nM (pChEMBL 7.840000152587891)
Descriptors: MW 469.48, ALogP 4.61, HBA 7, HBD 1, PSA 91.04, QED 0.41
Compound (SMILES): COc1cccc(Nc2cc(-c3cccc(-c4cccc(O)c4)c3)nc3c2C(=O)NCC3)c1
InChIKey: VDSBLZPDLPBYLM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B1 using [3H]-cAMP as substrate preincubated for 15 mins followed substrate addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 437.5, ALogP 5.16, HBA 5, HBD 3, PSA 83.48, QED 0.4
Compound (SMILES): O/N=c1\cc(-c2cc3sccc3cn2)oc2ccccc12
InChIKey: HNAMZQHQZIBIFK-LDADJPATSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of recombinant human mGlu4 receptor expressed in HEK293 cells co-expressing Gi/Gq assessed as increase in glutamate-induced calcium flux preincubated for 10 mins followed by glutamate addition measured for 3 mins by Fluo4-AM dye based fluorescence assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 294.33, ALogP 4, HBA 5, HBD 1, PSA 58.62, QED 0.43
Compound (SMILES): Cc1c(Cl)c(=O)oc2cc(OS(=O)(=O)c3ccccc3[N+](=O)[O-])ccc12
InChIKey: VWZIXTIQNFYMJK-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of human TNAP using CDP-star as substrate pretreated for 10 mins followed by substrate addition measured after 10 mins by spectrophotometric method
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 395.78, ALogP 3.43, HBA 7, HBD 0, PSA 116.72, QED 0.29
Compound (SMILES): CCOC(=O)C1=C(CN2CCOCC2C(N)=O)NC(c2nccs2)=NC1c1ccc(F)cc1Br
InChIKey: KKRFLCYSPARXKK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by manual-patch-clamp electrophysiology assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 552.43, ALogP 2.14, HBA 9, HBD 2, PSA 119.14, QED 0.51
Compound (SMILES): C/C(C=O)=C\CC/C(C)=C/CCC1=C[C@H](c2cc(O)ccc2O)OC1=O
InChIKey: VZNDEMRUYRRNFX-FWYWOBOUSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Sus scrofa
UniProt: Q1W675
Assay: Inhibition of HMG-CoA reductase in pig liver microsomes using HMG-CoA as substrate preincubated for 5 mins followed by NADPH addition measured after 15 mins by colorimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.42, ALogP 4.27, HBA 5, HBD 2, PSA 83.83, QED 0.24
Compound (SMILES): Cc1cc2c(cc1Cl)C1(CCN(c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)CC1)OC2C(C)(C)C#N
InChIKey: OCWFDZQDNZGZPF-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in yeast membrane fraction assessed as inhibition of triglyceride formation using diolein/oleoyl-CoA as substrate measured after 1 hr by 7-diethylamino-3-(4'-maleimidylphenyl)-4-methylcoumarin based fluorescence analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 566.03, ALogP 7.72, HBA 5, HBD 1, PSA 77.83, QED 0.27
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIKey: ZJCQGJBGMQDAQH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR T877A mutant in human LNCAP cells assessed as inhibition of DHT-induced proliferation after 48 hrs by MTT assay
Measurement: IC50 = 13170 nM (pChEMBL 4.880000114440918)
Descriptors: MW 351.34, ALogP 3.52, HBA 6, HBD 0, PSA 93.41, QED 0.41
Compound (SMILES): CNc1nc(Nc2ccccc2)nc(OCC(F)(F)C(F)F)n1
InChIKey: UFPNHTFOOMLHLD-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human CFTR expressed in FRT cells co-expressing YFP assessed as increase in forskolin-stimulated iodide influx measured after 10 mins for 2 to 12 sec by fluorescence assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 331.27, ALogP 2.94, HBA 6, HBD 2, PSA 71.96, QED 0.76
Compound (SMILES): CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CC(C)C)c1=O
InChIKey: FJMBJZNFDPARJP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Allosteric inhibition of human recombinant full length N-terminal GST-tagged GSK3beta expressed in fall armyworm Sf9 cells after 30 min in presence of ATP by kinase glo luminescent assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 457.62, ALogP 5.05, HBA 5, HBD 3, PSA 100.43, QED 0.29
Compound (SMILES): COc1ccc(C(=O)N2C[C@H](Oc3nccc(C#N)c3C)CC[C@H]2C)c(SC)n1
InChIKey: YYMYXFQABPEWJD-CZUORRHYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHOK1 cell membranes
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 412.52, ALogP 3.46, HBA 7, HBD 0, PSA 88.34, QED 0.69
Compound (SMILES): CS(=O)(=O)Nc1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ncccc4n3)cc2)cc1
InChIKey: MYTJUDHPZBSMCG-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Competitive inhibition of human PI3K p110alpha/p85alpha using PIP2 as substrate preincubated for 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 519.59, ALogP 3.54, HBA 8, HBD 3, PSA 138.44, QED 0.35
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(=O)(=O)CCCC(F)(F)F)C1
InChIKey: JRCJCLRXEMDJKD-PHIMTYICSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 using 5'FAM-KKSRGDYMTMQID as substrate in presence of 1 mM ATP by mobility shift assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 391.42, ALogP 2.19, HBA 5, HBD 2, PSA 90.98, QED 0.76
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(S(=O)(=O)c2ccc(F)cc2)CC[C@]314
InChIKey: MUMLHAFXGSBGNB-ILYRNNJESA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular calcium level preincubated for 15 mins followed by orexin A addition by Fura-2-AM dye based fluorescence assay
Measurement: Ki = 4.05 nM (pChEMBL 8.390000343322754)
Descriptors: MW 594.66, ALogP 3.51, HBA 7, HBD 1, PSA 109.52, QED 0.44
Compound (SMILES): COC(c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)[nH]c1=O)CC2)C1CCN(C2COC2)CC1
InChIKey: LLFVIZDNXQHAMM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin) using oligonucleosomes as substrate after 60 mins in presence of [3H]SAM by scintillation counting analysis
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 534.48, ALogP 4.3, HBA 5, HBD 1, PSA 74.87, QED 0.6
Compound (SMILES): Cc1ccc(-n2nnc(-c3nnc(-c4ccccc4)o3)c2C2CC2)cc1
InChIKey: LJABWEUJHOARBV-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human dCTPase 1
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 343.39, ALogP 4.17, HBA 6, HBD 0, PSA 69.63, QED 0.56
Compound (SMILES): O=c1c2ccc(Cl)cc2nc(-c2ccccc2)n1-c1nnc(C2CC2)s1
InChIKey: VPUZTPVLWZZOKN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST-tagged EGFR T790M mutant (668 to 1210 residues) expressed in baculovirus expression system preincubated for 5 mins with substrate followed by ATP addition measued after 30 mins by HTRF method
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 380.86, ALogP 4.44, HBA 6, HBD 0, PSA 60.67, QED 0.53
Compound (SMILES): O=C(O)c1cc2scnc2n1Cc1ccc(Cl)c(Cl)c1
InChIKey: YBWPWLHAHRPARW-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 = 22390 nM (pChEMBL 4.650000095367432)
Descriptors: MW 327.19, ALogP 4.15, HBA 4, HBD 1, PSA 55.12, QED 0.79
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC4CCN(c5cccc(F)c5)C4=O)c3)nc2n(CCC)c1=O
InChIKey: YYNACTDEKRGNHB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine receptor A2b expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 493.54, ALogP 2.76, HBA 8, HBD 1, PSA 110.81, QED 0.41
Compound (SMILES): O=C(OC(C(F)(F)F)C(F)(F)F)N1CC(c2ccn(-c3cnccn3)n2)C1
InChIKey: FPWBVHPXYKIJOM-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 7-HCA as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 395.26, ALogP 2.69, HBA 6, HBD 0, PSA 73.14, QED 0.75
Compound (SMILES): COc1cc(/C=C/C(=O)c2cccnc2)cc(OC)c1OC
InChIKey: BPKUGYQIPHCDJR-VOTSOKGWSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human liver CYP1B1 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 299.33, ALogP 3, HBA 5, HBD 0, PSA 57.65, QED 0.61
Compound (SMILES): Cn1c2c(c(=O)n(C)c1=O)C(C(F)(F)F)(C(F)(F)F)N=C(c1cccc([N+](=O)[O-])c1)N2
InChIKey: XIKBNACNRMHVLD-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Antagonist activity at human GLP-1R expressed in TREx293 cells co-expressing cAMP sensitive luciferase assessed as inhibition of GLP1 (7 to 36 residues) amide-induced cAMP accumulation after 90 mins by GloSensor cAMP assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 451.28, ALogP 2.18, HBA 8, HBD 1, PSA 111.53, QED 0.43
Compound (SMILES): N#Cc1cnc2[nH]cc(C3CCOCC3)c2c1N[C@H]1CC[C@H](N2CCOCC2)CC1
InChIKey: IMJVSHBHPUUQKZ-WGSAOQKQSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate after 240 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 409.53, ALogP 3.38, HBA 6, HBD 2, PSA 86.2, QED 0.81
Compound (SMILES): C[C@@H](c1nc2ccc(C(=O)O)cc2n1C)N1C(=O)CN(c2ccc(Oc3ccccc3)cc2)C1=O
InChIKey: ZUFJCKYWOHQLAK-INIZCTEOSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Inhibition of GW4064-induced fluorecein-labeled SRC2-2 coactivator recruitment in GST-tagged FXR LBD (unknown origin) by Lanthascreen TR-FRET assay
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 470.49, ALogP 4.59, HBA 6, HBD 1, PSA 104.97, QED 0.41
Compound (SMILES): Cc1cc(Nc2cc(Cl)cc(-c3ccc(C(F)(F)F)cc3)c2)nc(N)n1
InChIKey: IRGJSJACHNBIRI-UHFFFAOYSA-N
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P17707
Assay: Inhibition of recombinant human N-terminal His6-tagged AdoMetDC expressed in Escherichia coli BL21/DE3 cells at pH 7.2 by RapidFire-MS-based enzyme activity assay
Measurement: IC50 > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 378.79, ALogP 5.45, HBA 4, HBD 2, PSA 63.83, QED 0.64
Compound (SMILES): COc1ccc(C(=O)N[C@H](COc2ccc(C(=O)Nc3ccccc3N)cc2)Cc2c[nH]c3ccccc23)cc1
InChIKey: VXWTVLRDWZWBFT-DEOSSOPVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate incubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 534.62, ALogP 5.43, HBA 5, HBD 4, PSA 118.47, QED 0.18
Compound (SMILES): O=C1Nc2ccccc2C1Cc1ccc2[nH]ccc2c1
InChIKey: WBJCQZRAELKHEC-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at Gi coupled human GPR84 expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 15 mins in presence of [3H]-cAMP by radiometric assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 262.31, ALogP 3.45, HBA 1, HBD 2, PSA 44.89, QED 0.73
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4c(Cl)cccc4Cl)oc23)[C@H](O)C1
InChIKey: NFTJDXGFOUFNKG-UGBNQVSOSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) using histone H1 as substrate after 30 mins in presence of [33P]-gamma-ATP by filter binding assay
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 462.33, ALogP 4.46, HBA 6, HBD 3, PSA 94.14, QED 0.53
Compound (SMILES): Cc1[nH]c(-c2cc(S(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2c1C(=O)CCC2
InChIKey: RFRKNJZNTDDXFX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His-tagged BRD4 BD1-BD2 (K57 to K550 residues) (unknown origin) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 431.46, ALogP 4.98, HBA 4, HBD 1, PSA 76.23, QED 0.63
Compound (SMILES): O=c1c2cc(F)c(NCCCN3CCOCC3)cc2nc2n1CC/C2=C\c1ccc(OCc2ccccc2)cc1
InChIKey: PRVKTPGGILUZIH-NCELDCMTSA-N
Target: Nucleoside diphosphate kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P22392
Assay: Binding affinity to N-terminal NT-647-NHS labeled NM23-H2 (unknown origin) after 30 mins by MST analysis
Measurement: Kd = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 540.64, ALogP 5.19, HBA 7, HBD 1, PSA 68.62, QED 0.29
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCCCNC(=O)C[C@H](Sc1ccccc1)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: ZMPPXJZXYGFACG-FLHMFJQJSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Escherichia coli BL21 (DE3) using Abz-GVLK(glutaryl)AY(NO2)GV-NH2 as substrate in presence of NAD+ by fluorescence assay
Measurement: IC50 = 273.5 nM (pChEMBL 6.559999942779541)
Descriptors: MW 1175.37
Compound (SMILES): NC(=O)c1cccc(NC(=O)/C=C\C(=O)N2CCN(c3ccccc3F)CC2)c1
InChIKey: DKPIHFWBNZVINS-HJWRWDBZSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of recombinant human His6-tagged PARP14 catalytic/WWE domain (1459 to 1801 residues) expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 396.42, ALogP 1.77, HBA 4, HBD 2, PSA 95.74, QED 0.75
Compound (SMILES): CCC(=O)NC[C@@H](CO)c1cccc2ccc(OC)cc12
InChIKey: HEPRAZQZDVDTHU-ZDUSSCGKSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]Iodomelatonin from human MT1 receptor expressed in CHO cell membranes after 120 mins
Measurement: Ki = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 287.36, ALogP 2.45, HBA 3, HBD 2, PSA 58.56, QED 0.86
Compound (SMILES): COc1ccccc1CN1CCN[C@@H]([C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)N[C@H](C)c3ccccc3)cc(N(C)S(C)(=O)=O)c2)C1=O
InChIKey: NQEWPDVZBWDOAA-JDVGGQRESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 (Ala8P to Ala326 residues) expressed in Escherichia coli BL21(DE3) using Arg-Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys (Dabcyl)-Arg as substrate by fluorescence assay
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 727.88, ALogP 3.28, HBA 8, HBD 4, PSA 157.38, QED 0.15
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CNC(=O)C(N)CCCCn1cc(CCCCNC(=O)CCCCCn2nc(N)c3cc(-c4c(-c5ccccc5)nn5ccccc45)nnc32)nn1)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C
InChIKey: PXGIUVZZRMNTCW-ROWIMLMOSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity to full length wild type human GSK3beta (M1 to T433 residues) expressed in mammalian expression system by KINOMEscan assay
Measurement: Kd > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 2926.48
Compound (SMILES): COCCC(=O)N1CCSC(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1
InChIKey: MMUUBQDBHIQDCJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by [35S]-MK499 displacement or iKr channel assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 585.61, ALogP 4.3, HBA 9, HBD 2, PSA 127.74, QED 0.33
Compound (SMILES): Cc1ccc(CCc2ccc3nc(N)nc(N)c3n2)cc1
InChIKey: NXQZXKHZFYCSNV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR using dihydrofolate as substrate after 15 mins in presence of NADPH
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 279.35, ALogP 2.28, HBA 5, HBD 2, PSA 90.71, QED 0.77
Compound (SMILES): COc1ccc(-c2ccc([C@@H](Oc3cc(N4CCC5(CC4)CN[C@H](C(=O)O)C5)nc(N)n3)C(F)(F)F)c(-n3ccc(C)n3)c2)cc1
InChIKey: GQSSIRCBHBDTGS-RBJSKKJNSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 637.66, ALogP 4.94, HBA 10, HBD 3, PSA 140.65, QED 0.24
Compound (SMILES): CNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(C)c(NC(=O)C4CC4)c3)cc1CC2
InChIKey: GWGCLLWXKPFEPG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK in human whole blood assessed as reduction in TNF-alpha release after 10 mins by ELISA
Measurement: IC50 = 690.6 nM (pChEMBL 6.159999847412109)
Descriptors: MW 453.54, ALogP 4.78, HBA 4, HBD 3, PSA 87.3, QED 0.52
Compound (SMILES): CCC(=O)NC1CN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: NTDJUQMCJZLDRA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic acetylcholine receptor M3 expressed in CHOK9 cells after 3 hrs by liquid scintillation counting assay
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 950.24, ALogP 8.12, HBA 9, HBD 3, PSA 140.88, QED 0.1
Compound (SMILES): CN(C)[C@H]1CC[C@H](Oc2ncnc3ccc([N+](=O)[O-])cc23)CC1
InChIKey: UCYLWJABRYZSHN-AULYBMBSSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant human full length GST tagged IRAK4 expressed in baculovirus infected Sf9 cells using RP7030 peptide as substrate after 30 mins in presence of ATP by fluorescence polarization assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 316.36, ALogP 2.79, HBA 6, HBD 0, PSA 81.39, QED 0.64
Compound (SMILES): O=C(N/N=C/c1cccc2ccccc12)c1ccc2c(c1)OCCCO2
InChIKey: AEJXWKLYTCECCO-HYARGMPZSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6R0
Assay: Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B using holo-ACP/acetyl-CoA as substrate assessed as incorporation of [3H] signal in final product preincubated with holo-ACP for 1 hr followed by acetyl-CoA addition measured after 25 mins by liquid scintillation counting method
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 346.39, ALogP 3.77, HBA 4, HBD 1, PSA 59.92, QED 0.58
Compound (SMILES): COc1cccc(N2CCN(c3nc4c(c(=O)[nH]3)CCC4)CC2)c1
InChIKey: KUBMYBIBXFLPJZ-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human dCTPase 1
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 326.4, ALogP 1.59, HBA 5, HBD 1, PSA 61.46, QED 0.93
Compound (SMILES): C[C@@H]1c2nnn(-c3ncc(F)cn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIKey: CWFVVQFVGMFTBD-SECBINFHSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Radioligand Binding Assay: human or rat P2X7-1321 N1 cells were collected and frozen @−80° C. On the day of the experiment, cell membrane preparations were made according to standard published methods. The total assay volume was 100 μl: 10 μl compound (10×)+(b) 40 μl tracer (2.5×)+50 μl membrane (2×). The tracer used for the assay was tritiated A-804598. The compound can be prepared as described in the literature. (Donnelly-Roberts, D. Neuropharmacology 2009, 56 (1), 223-229.) Compounds, tracer and membranes were incubated for 1 hour @ 4° C. The assay was terminated by filtration (GF/B filters pre-soaked with 0.3% PEI) and washed with washing buffer (Tris-HCl 50 mM).
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 440.79, ALogP 3.63, HBA 6, HBD 0, PSA 76.8, QED 0.57
Compound (SMILES): Nc1nc(Nc2cc(Cl)cc(Cl)c2)cc(-c2ccccc2)n1
InChIKey: GLKLQRVHHUAKIP-UHFFFAOYSA-N
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P17707
Assay: Inhibition of recombinant human N-terminal His6-tagged AdoMetDC expressed in Escherichia coli BL21/DE3 cells at pH 7.2 by RapidFire-MS-based enzyme activity assay
Measurement: IC50 > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 331.21, ALogP 4.78, HBA 4, HBD 2, PSA 63.83, QED 0.73
Compound (SMILES): COC[C@@H]1CC(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12
InChIKey: XVWKFNYNNZFHOB-SMDDNHRTSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal His6-tagged human full length IRAK4 preincubated for 20 mins followed by biotinylated-AGAGRDKYKTLRQIR substrate addition in presence of ATP measured after 60 mins by DELFIA method
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 359.38, ALogP 0.87, HBA 6, HBD 2, PSA 112.77, QED 0.76
Compound (SMILES): N#Cc1c[nH]c2nc(N)nc(N3CC[C@@H](O)C3)c12
InChIKey: QQFXLXJVJVOVEK-SSDOTTSWSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of recombinant human N-terminal GST-tagged IKKalpha (1 to 745 residues) expressed in baculovirus expression system using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.26, ALogP -0.02, HBA 6, HBD 3, PSA 114.85, QED 0.65
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H]1CSSC(C)(C)[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: DPMQYUBAMOHWJF-QFNGMZDJSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of anti-CXCR4 PE antibody clone 12G5 binding to CXCR4 in human CCRF-CEM cells preincubated for 30 mins followed by anti-CXCR4 PE antibody clone 12G5 addition measured after 30 mins by flow cytometric method
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 986.19, ALogP -1.6, HBA 13, HBD 15, PSA 385.03, QED 0.03
Compound (SMILES): CCCCc1cc(OC2CCN(CCNS(=O)(=O)CC)CC2)c2ncccc2c1.Cl.Cl
InChIKey: CIJDRPKTQXQTQO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-Dofetilide from recombinant human ERG expressed in CHOK1 cell membranes incubated for 4 hrs under dark condition by luminescence assay
Measurement: IC50 = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 419.59, ALogP 3.36, HBA 5, HBD 1, PSA 71.53, QED 0.64
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3cccc4sccc34)CC1)CCCC2Cl
InChIKey: ZMXMHHBSWXBDPL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: IC50 = 5.49 nM (pChEMBL 8.260000228881836)
Descriptors: MW 443.02, ALogP 4.2, HBA 6, HBD 0, PSA 41.37, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1I
InChIKey: GQJNOOSFYQAIMI-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild type KIT (unknown origin) using biotinylated poly-Glu-Tyr as substrate preincubated for 30 mins followed by substrate addition in presence of ATP by TR-FRET assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 517.33, ALogP 4.62, HBA 3, HBD 1, PSA 35.58, QED 0.6
Compound (SMILES): CCCC(CCC)(c1ccc(O)c(C)c1)c1cc(C)c(O)c(O)c1
InChIKey: OBADNWGWZBVXMU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at CMX-GAL4N fused human ERalpha expressed in HEK293 cells assessed as reduction in E2 induced response by luciferase reporter gene assay
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 328.45, ALogP 5.31, HBA 3, HBD 3, PSA 60.69, QED 0.63
Compound (SMILES): Nc1cnc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: YEWBGVJUNMBXDS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human C-terminal GST-tagged mTOR (1360 to 2549 residues) expressed in baculovirus expression system using after 1 hr AlexaFluor647-labeled kinase tracer 314 by TR-FRET assay
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 344.38, ALogP -0.42, HBA 10, HBD 1, PSA 115.41, QED 0.79
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCC(NCc3ccc(C#N)cc3)CC2)nc2ccsc12
InChIKey: JOJMUAFMCWQDGC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase L100I mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 6420 nM (pChEMBL 5.190000057220459)
Descriptors: MW 508.65, ALogP 6.36, HBA 8, HBD 2, PSA 106.65, QED 0.3
Compound (SMILES): CC(=O)N[C@H]1CSCc2cc3cc(c2)CSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSC3
InChIKey: BCUWGYPJFIUZCG-DPZPEPSFSA-N
Target: Kallikrein 1 (SINGLE PROTEIN), Sus scrofa
UniProt: O97506
Assay: Inhibition of pig plasma kallikrein using fluorogenic H-Pro-Phe-Arg-AMC peptide as substrate preincubated for 15 mins followed by substrate addition measured by fluorescence-based assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 1741.06
Compound (SMILES): CCc1nc2c3cn[nH]c3[nH]c(=O)n2n1
InChIKey: FXXAKKBEJIXYHI-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) by SAR analysis
Measurement: IC50 = 782 nM (pChEMBL 6.110000133514404)
Descriptors: MW 204.19, ALogP -0.14, HBA 5, HBD 2, PSA 91.73, QED 0.58
Compound (SMILES): COc1cc2nc(N3CCC(F)(F)CC3)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: VUXQOZKTGKIOSY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of recombinant G9a catalytic SET domain (913 to 1193 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) codon plus RIL assessed as inhibition of methylation activity using biotin-labeled H3 (1 to 25 residues) as substrate and [3H]-SAM after 2 hrs by scintillation proximity assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 421.49, ALogP 3.39, HBA 7, HBD 1, PSA 62.75, QED 0.79
Compound (SMILES): CN1c2ccccc2C(c2ccc(N)cc2)c2ccccc21
InChIKey: HRFREJJYMLQHQG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 66500 nM (pChEMBL 4.179999828338623)
Descriptors: MW 286.38, ALogP 4.53, HBA 2, HBD 1, PSA 29.26, QED 0.67
Compound (SMILES): COc1cc(CNC(=O)C#Cc2cn(Cc3ccc(S(=O)(=O)NC(C)C)cc3)c(=O)[nH]c2=O)ccc1F
InChIKey: VMTQLXIANRICIV-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP10 (unknown origin) assessed using (5-FAM/QX) FRET peptide as substrate by fluorescence assay
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 528.56, ALogP 1.09, HBA 7, HBD 3, PSA 139.36, QED 0.37