lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(C[C@@H]2CNCCCN2Cc2ccccc2)cc1
InChIKey: PHVFLVIHPOWZAL-LJQANCHMSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membranes after 120 mins by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 280.42, ALogP 3.09, HBA 2, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): CCOC(=O)C1=C(CN2CCOC[C@@H]2C(=O)O)NC(c2nccs2)=N[C@@H]1c1ccc(Cl)cc1Cl
InChIKey: HYOCBTTZXCDPCE-SJLPKXTDSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 525.41, ALogP 3.14, HBA 9, HBD 2, PSA 113.35, QED 0.53
Compound (SMILES): COc1ccc2cccc(CCC(=O)NCCF)c2n1
InChIKey: OOGPDGNESZQOOC-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in HEK or CHO cell membranes after 120 mins
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 276.31, ALogP 2.26, HBA 3, HBD 1, PSA 51.22, QED 0.88
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CCC(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC(C)(Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)NC)C(=O)N[C@@H](CC(N)=O)C(=O)O)C(=O)O)CC1
InChIKey: LSYQZQURNCICEV-DEJRTDMUSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in CHO cells assessed as increase in intracellular calcium influx after 180 secs by Fluo 4-AM dye based FLIPR assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1931.44
Compound (SMILES): CNc1ncc2c(n1)N([C@H]1CCN(C(=O)/C=C/CN(C)C)C1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2
InChIKey: QMKPEUWZSPDYPV-MOEXGYKKSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human recombinant His-tagged FGFR1 cytoplasmic domain (308 to 731 residues) expressed in baculovirus using Tyr-4 peptide after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 2.33 nM (pChEMBL 8.630000114440918)
Descriptors: MW 564.47, ALogP 3.51, HBA 8, HBD 1, PSA 103.37, QED 0.49
Compound (SMILES): N#Cc1ccc2scc(-c3ccc(CNCCCCCCNc4ccnc5ccccc45)cc3)c2c1
InChIKey: VUOHEELZQGYGEY-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain using P39 as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by HPLC method
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 490.68, ALogP 7.75, HBA 5, HBD 2, PSA 60.74, QED 0.19
Compound (SMILES): c1coc(-c2nnc(Cc3nc4ccccc4[nH]3)o2)c1
InChIKey: KKBZFKFELQABBZ-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.26, ALogP 2.8, HBA 5, HBD 1, PSA 80.74, QED 0.62
Compound (SMILES): CCCN(CCC)c1nc(C(C)(C)C)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: RBTOGASZWQEJQQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin induced calcium influx pretreated for 6 mins followed by capsaicin addition by Fluo-4/Pluronic F127 probe based FLIPR method
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 506.69, ALogP 4.94, HBA 5, HBD 2, PSA 91.4, QED 0.45
Compound (SMILES): Cc1ccc(-c2cccc3ncnn23)cc1
InChIKey: NKKSLQNLGGIJOH-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of full length HIF-PHD1 (unknown origin) expressed in baculovirus infected sf9 cells using DLDLEMLAPYIPMDDDFQL/2-Oxoglutarate as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 209.25, ALogP 2.7, HBA 3, HBD 0, PSA 30.19, QED 0.62
Compound (SMILES): Cc1nnc(CNc2nc(N)nc3ccn(Cc4ccccn4)c23)o1
InChIKey: JSNWKBXJWOMCJF-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as induction of IFNalpha-mediated inhibition of HCV genotype 1b RNA replication in human HuH luc/neo replicon cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 336.36, ALogP 1.76, HBA 9, HBD 2, PSA 120.57, QED 0.57
Compound (SMILES): CC(C(=O)O)N(OCc1ccccc1Cl)C(=O)c1ccccc1
InChIKey: VCRUXZRXARGGIY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley rat lens ALR2 using D,L-glyceraldehyde as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by spectrophotometric method
Measurement: IC50 = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 333.77, ALogP 3.39, HBA 3, HBD 1, PSA 66.84, QED 0.82
Compound (SMILES): COc1ccc2ccccc2c1Cn1cnc2sc3c(c2c1=O)CCC(NCCc1ccncc1)C3
InChIKey: AKVMNLTVJKDWHZ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 end residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 496.64, ALogP 4.75, HBA 7, HBD 1, PSA 69.04, QED 0.35
Compound (SMILES): Oc1c(C(Nc2cccnc2)c2ccc(F)cc2)cc(Cl)c2cccnc12
InChIKey: BFHSHHYNTFDYAL-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of protease activity of recombinant full length Clostridium botulinum Hall BoNT/A light chain using SNAP-25 peptide (187 to 203 residues) as substrate after 5 mins by HPLC analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 379.82, ALogP 5.33, HBA 4, HBD 2, PSA 58.04, QED 0.5
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)Cc1cccc(O)c1)c1ccccc1
InChIKey: FYIWCUFRBHMEBW-SBUREZEXSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in human DLD1 cells assessed as reduction in glucose uptake
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 420.48, ALogP 3.68, HBA 3, HBD 3, PSA 78.43, QED 0.52
Compound (SMILES): COc1ccc2ncc(F)c(C[C@H](N)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)CO3)c2n1
InChIKey: JMEYLLQRMHKJHM-LJHODMEESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction of K+ current
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 482.52, ALogP 1.71, HBA 9, HBD 3, PSA 133.51, QED 0.46
Compound (SMILES): CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(OCCCNC(C)(C)CO)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: APXKNAXMBOAREU-PUHDZGQXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human HA-tagged SGLT2 expressed in HEK293 cells assessed as decrease in [14C]-AMG uptake measured after 1 to 2 hrs by scintillation counting method
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 505.68, ALogP 2.56, HBA 8, HBD 5, PSA 111.41, QED 0.3
Compound (SMILES): CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccc(O)cc1
InChIKey: ZJHXCPWCSKNJTI-HNNXBMFYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full length PI3K p110alpha/p85 alpha using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 431.43, ALogP 3.46, HBA 8, HBD 3, PSA 121.61, QED 0.39
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(C#N)c(Cl)c1
InChIKey: OSQTWMZEAMWPED-UHFFFAOYSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: P42582
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 337.77, ALogP 4.43, HBA 4, HBD 1, PSA 78.92, QED 0.77
Compound (SMILES): CN1CC2CCC(C1)N2C(=O)[C@]12C[C@H]1c1cc(F)ccc1-c1c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)C(C)(C)C)cc3n1C2
InChIKey: SNJIZEGNGWGVNK-CYOAQLCUSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR in human hepatocytes assessed as induction of CYP450 expression
Measurement: EC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 660.86, ALogP 6.15, HBA 6, HBD 1, PSA 91.72, QED 0.36
Compound (SMILES): O=C(O)CCc1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: LJPFVFTWPCXJNK-UHFFFAOYSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Agonist activity at human recombinant phosphorylated AMPK complex 7 alpha2/beta1/gamma1 expressed in baculovirus infected Sf21 cells assessed as phosphorylation of 5-FAM-labeled SAMS substrate preincubated for 30 mins in presence of AMPK activator followed by substrate addition measured after 60 mins
Measurement: EC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 259.09, ALogP 2.89, HBA 2, HBD 2, PSA 65.98, QED 0.89
Compound (SMILES): CCNCc1cc([C@]2(C)CCSC(N)=N2)c(F)cc1F
InChIKey: PKEKOGWSIXFEBA-AWEZNQCLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells expressing wild type APP695 assessed as reduction in soluble APPbeta level after 18 hrs by ELISA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 299.39, ALogP 2.74, HBA 4, HBD 2, PSA 50.41, QED 0.9
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: IJGDTUJEUFQZLH-VNPODFCCSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 950.11, ALogP -3.57, HBA 14, HBD 11, PSA 373.51, QED 0.08
Compound (SMILES): C/C=C/CN(C)Cc1coc2ccccc12.Cl
InChIKey: JCJXFFZATIFGLH-BJILWQEISA-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 = 91.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 215.3, ALogP 3.44, HBA 2, HBD 0, PSA 16.38, QED 0.73
Compound (SMILES): CN1CCC(Oc2ccc(OCc3ccc(NC(=O)c4cc5sccc5n4C)cc3)cc2)CC1
InChIKey: QRQLCDKOOHBATG-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 [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as substrate incubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 475.61, ALogP 5.54, HBA 6, HBD 1, PSA 55.73, QED 0.38
Compound (SMILES): Nc1nc2c(nc(Br)n2CC(COCCP(=O)([O-])[O-])COCCP(=O)([O-])[O-])c(=O)[nH]1.[Na+].[Na+].[Na+].[Na+]
InChIKey: DYFFVESWJFGBQH-UHFFFAOYSA-J
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of N-terminal hexa-histidine-tagged human HGPRT using PRib-PP as substrate in presence of guanine by Hanes plot analysis
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 534.2, ALogP -0.53, HBA 9, HBD 6, PSA 223.11, QED 0.11
Compound (SMILES): O=C(c1cnc(-c2ccccc2)o1)N1CCN(C(=O)c2ccccc2Cl)C(c2ccc(Cl)cc2)C1
InChIKey: HRTNTFKJTCCVOY-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-III (SINGLE PROTEIN), Homo sapiens
UniProt: P38919
Assay: Inhibition of MLN51-induced full-length human recombinant His6-tagged eIF4A3 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 506.39, ALogP 5.99, HBA 4, HBD 0, PSA 66.65, QED 0.34
Compound (SMILES): O=Cc1cc(F)ccc1OCc1cn(Cc2ccccc2)nn1
InChIKey: YCCARNRPSZONMX-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid levels using xanthine as substrate after 120 mins by spectrophotometry
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 311.32, ALogP 2.86, HBA 5, HBD 0, PSA 57.01, QED 0.66
Compound (SMILES): O=C(O)C[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: BFKIYQUSVKQSKK-CQSZACIVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 294.31, ALogP 2.32, HBA 3, HBD 2, PSA 78.76, QED 0.91
Compound (SMILES): O=S(=O)(Nc1cc(Cl)c(Oc2cnc3ccccc3c2)c(Cl)c1)c1ccc(Br)c(C(F)(F)F)c1
InChIKey: NHGVDZSIBSQVRD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human GAL4 fused PPARgamma-Hinge-LBD expressed in HEK293T cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 957 nM (pChEMBL 6.019999980926514)
Descriptors: MW 592.22, ALogP 7.92, HBA 4, HBD 1, PSA 68.29, QED 0.26
Compound (SMILES): Cl.NCC1OB(O)c2c(OCCO)ccc(Cl)c21
InChIKey: FUOKBESTQMGROA-UHFFFAOYSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFV1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv N-terminal 6His-tagged LeuRS expressed in Escherichia coli BL21(DE3) assessed as L-[14C]leucine incorporation in to Escherichia coli tRNA after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 257.48
Compound (SMILES): O=c1[nH]c(=S)c(C(c2ccccc2)c2ccccc2)cn1[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])C(Cl)(Cl)P(=O)([O-])[O-])[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+].[Na+]
InChIKey: KRZASVPLXQUQKW-WGLAORFKSA-J
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human P2Y2R expressed in human Jurkat cells assessed as inhibition of UTP-activated intracellular calcium mobilization by fluo-3AM dye based fluorescence assay
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 733.35, ALogP 3.29, HBA 11, HBD 7, PSA 238.07, QED 0.09
Compound (SMILES): O/N=c1\cc(-c2cc3sccc3cn2)oc2ccc(NC3CCN(c4ccncn4)CC3)cc12
InChIKey: BWFJDYBOESTXGX-TWKHWXDSSA-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 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 470.56, ALogP 4.87, HBA 9, HBD 2, PSA 99.67, QED 0.29
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2n1S(=O)(=O)Cc1ccccc1Cl
InChIKey: RJLGXERJPZJYMM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type HIV-1 reverse transcriptase p66/p51 RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 assessed as reduction in dTTP incorporation using poly(rA)/oligo(dT)16 as template/primer after 40 mins by PicoGreen dye based spectrofluorometric analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 357.22, ALogP 3.01, HBA 4, HBD 1, PSA 71.93, QED 0.78
Compound (SMILES): N=C(N)N1CCC(C=C2C3CC4CC(C3)CC2C4)CC1
InChIKey: WKIFZWLFLOALTN-YBEGLDIGSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of Influenza A virus A/Udorn/72 wild-type M2 proton channel expressed in Xenopus laevis oocytes at pH 5.5 after 2 mins at -20 mV holding potential by two-electrode voltage clamp assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 273.42, ALogP 2.97, HBA 1, HBD 2, PSA 53.11, QED 0.44
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Cl)C2=O)COc2ccc(C#N)cc21
InChIKey: UPOHEPVQZBGQLL-IBGZPJMESA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of fluorescent-labeled 3-(3-((3-(4-amino-5-(4-(3-(2-fluoro-5-(trifluoromethyl)phenyl)ureido)-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)propyl)amino)-3-oxopropyl)-5,5-difluoro-7,9-dimethyl-5H-dipyrrolo[1,2-c:2',1'-f]-[1,3,2]diazaborinin-4-ium-5-uide binding to human N-terminal GST/His-tagged RIPK1 (1 to 375 residues) expressed in baculovirus expression system by TR-FRET assay
Measurement: Ki = 0.8511 nM (pChEMBL 9.069999694824219)
Descriptors: MW 461.91, ALogP 2.88, HBA 6, HBD 0, PSA 91.46, QED 0.6
Compound (SMILES): O=C(Nc1cc[nH]n1)c1c[nH]c2ncccc12
InChIKey: FCKHDNQDFQOGAM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant human His-tagged AXL expressed in insect cells after 60 mins by Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.23, ALogP 1.54, HBA 3, HBD 3, PSA 86.46, QED 0.62
Compound (SMILES): O=C(O)CCn1c(=O)oc2ccc(Cl)cc21
InChIKey: ODWSXTKSQNMMMQ-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of full length human KMO expressed in HEK293 cells using L-kynurenine as substrate measured after 20 hrs by LC-MS/MS method
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 241.63, ALogP 1.72, HBA 4, HBD 1, PSA 72.44, QED 0.89
Compound (SMILES): CCCCNc1nc(N)nc(C)c1CCCN1CCCCC1
InChIKey: RVLTWBZRORCSDJ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as induction of NF-kappaB/AP-1 promoter activity by measuring increase in secreted alkaline phosphatase level by spectrophotometric method
Measurement: EC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 305.47, ALogP 3, HBA 5, HBD 2, PSA 67.07, QED 0.72
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCc2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: UNQLMZVRTIFUPS-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 360.48, ALogP 3.29, HBA 3, HBD 2, PSA 75.27, QED 0.86
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2c(=O)n1O
InChIKey: FRGSETCIKWHTRE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 48.2 nM (pChEMBL 7.320000171661377)
Descriptors: MW 212.59, ALogP 0.58, HBA 4, HBD 2, PSA 75.09, QED 0.63
Compound (SMILES): O=C1c2ccccc2NC(c2ccccc2F)N1CCCCCCN1C(=O)c2ccccc2NC1c1ccccc1F
InChIKey: MXXXOSZQXJDGPB-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Inhibition of Atrovastatin-PEG3-FITC binding to PDEdelta (unknown origin) incubated for 60 mins by fluorescence anisotropy assay
Measurement: Kd = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 566.65, ALogP 7.36, HBA 4, HBD 2, PSA 64.68, QED 0.21
Compound (SMILES): CN(CC/C=C/c1ccc(-c2ccccc2)cc1)Cc1cccc2[nH]ccc12.Cl
InChIKey: FHJLHDCIOLMYHT-HAAWTFQLSA-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 366.51, ALogP 6.37, HBA 1, HBD 1, PSA 19.03, QED 0.4
Compound (SMILES): O=C1NC(=S)S/C1=C\c1csc(-c2ccc(O)cc2)n1
InChIKey: FWMKXTNJHMSCRL-YHYXMXQVSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant PIM1 (unknown origin) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 320.42, ALogP 3, HBA 6, HBD 2, PSA 62.22, QED 0.66
Compound (SMILES): Oc1ccc(N2CCN(CCCCOc3ccn4nccc4c3)CC2)c2cccnc12
InChIKey: YRCMSWAPYVIAQO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human D1R expressed in HEK293T cell membranes by radioligand binding assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 417.51, ALogP 3.57, HBA 7, HBD 1, PSA 66.13, QED 0.46
Compound (SMILES): CCOc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=O)c2ccc(F)c(F)c2)cc1
InChIKey: GFNCAYZZTKVWKQ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2B receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 481.54, ALogP 5.97, HBA 4, HBD 0, PSA 48, QED 0.4
Compound (SMILES): CN(C/C=C/c1cccc([N+](=O)[O-])c1)Cc1ccc2c(c1)OCCC2.Cl
InChIKey: GWKVYOUCKIOKFV-ZIKNSQGESA-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 analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 338.41, ALogP 4.07, HBA 4, HBD 0, PSA 55.61, QED 0.59
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)c(C)c1-c1ccccc1C(F)(F)F
InChIKey: OWWQOEFYVVXYAU-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-fused human MR LBD (671 to 984 residues) expressed in African Green Monkey CV-1 cells assessed as inhibition of aldosterone-induced transactivation activity after 20 hrs by luciferase reporter gene assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 436.46, ALogP 4.97, HBA 3, HBD 2, PSA 79.03, QED 0.61
Compound (SMILES): Cc1ccc2nc(-c3ccc4c(c3)OCCO4)c(NCc3ccccc3)n2c1
InChIKey: YKRMUNCIEHOZAU-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 371.44, ALogP 4.69, HBA 5, HBD 1, PSA 47.79, QED 0.57
Compound (SMILES): CCCCC(NC(=O)c1cccnc1-n1cnc(-c2ccccc2)c1)C(=O)C(N)=O
InChIKey: SPMHCVZDONUSHD-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes calpain-1 using Suc-Leu-Tyr-AMC as substrate by kinetic fluorescence assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 405.46, ALogP 2.28, HBA 6, HBD 2, PSA 119.97, QED 0.53
Compound (SMILES): Cc1nc(O)cc(C2CCN(Cc3ccc(C4CCCC4)s3)CC2)n1
InChIKey: TYJMXYZGLVBMSL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of 3H-U69593 from human KOR expressed in HEK293 cells after 90 mins by micro beta scintillation counting analysis
Measurement: Ki = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 357.52, ALogP 4.59, HBA 5, HBD 1, PSA 49.25, QED 0.87
Compound (SMILES): C=CC(=O)N1CCN(CCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)CC1
InChIKey: PZMMTZOZIZQHCK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using 5-FAM-KKKKEEIYFFF-NH2 as substrate preincubated for 15 mins followed by peptide substrate addition measured after 3 hrs by caliper capillary electrophoresis method
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 547.44, ALogP 3.15, HBA 9, HBD 1, PSA 101.82, QED 0.43
Compound (SMILES): COc1ccccc1/C=C/C(=O)NC(=S)Nc1ccc(S(=O)(=O)NCC(O)CO)cc1
InChIKey: ZXBDVALVKCDGJT-IZZDOVSWSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at beta-galactosidase enzyme fragment-fused GPR55 (unknown origin) expressed in CHOK1 cells assessed as increase in N-terminal deletion beta-galactosidase mutant-tagged beta arrestin recruitment measured for 1 sec by chemiluminescence based pathhunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 465.55, ALogP 0.85, HBA 7, HBD 5, PSA 136.99, QED 0.27
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC2CCOCC2)cc1F
InChIKey: FWAKXWHXMNSHGM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 391.88, ALogP 3.33, HBA 6, HBD 2, PSA 80.32, QED 0.82
Compound (SMILES): CCn1nc(-c2cccc3cnccc23)cc1-c1cccnn1
InChIKey: WQDHEOZBLQKJQW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 301.35, ALogP 3.58, HBA 5, HBD 0, PSA 56.49, QED 0.58
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(Br)cc1)N(C(=O)c1ccc(S(N)(=O)=O)cc1)CC2
InChIKey: MEEYWCJDHLVKAW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 531.43, ALogP 3.9, HBA 5, HBD 1, PSA 98.93, QED 0.54
Compound (SMILES): CC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIKey: BJEZNOLUMLFYHR-DEOGAWDZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Cbz-Phe-Arg-AMC as substrate after 10 mins by fluorescence assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 529.59, ALogP 4.7, HBA 6, HBD 2, PSA 127.64, QED 0.19
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc(O)c(Cl)c1
InChIKey: YYASZIWLXAUYKK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human androgen receptor expressed in African green monkey COS cells after 3.5 hrs by scintillation and luminescene counting
Measurement: IC50 = 47.6 nM (pChEMBL 7.320000171661377)
Descriptors: MW 232.67, ALogP 2.92, HBA 3, HBD 1, PSA 48.95, QED 0.82
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(F)c2)cc1C#Cc1cnc(N)nc1
InChIKey: BSUHJJRBENWUNR-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT D816H mutant (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 = 1706.6 nM (pChEMBL 5.769999980926514)
Descriptors: MW 458.54, ALogP 2.91, HBA 6, HBD 2, PSA 87.38, QED 0.58
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O
InChIKey: RGBQFTSMWSUNRP-NLCBULRISA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated wild-type K-Ras (unknown origin) assessed as inhibition of human SOS1 (564 to 1049 residues)-mediated BODIPY-GDP-GTP exchange after 1 hr by TR-FRET assay
Measurement: IC50 = 4190 nM (pChEMBL 5.380000114440918)
Descriptors: MW 2468.96
Compound (SMILES): C=CC(=O)Nc1cccc(C(=O)Nc2ccc(Nc3cc(-c4[nH]c(SC)nc4-c4ccc(F)cc4)ccn3)cc2)c1
InChIKey: FDNUPMASTHASFG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant 6x-His-tagged JNK3 (39 to 402 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as reduction in ATF2 phosphorylation measured after 50 mins by ELISA
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 564.65, ALogP 7.12, HBA 6, HBD 4, PSA 111.8, QED 0.11
Compound (SMILES): Cc1cc(C)cc(C2CCCN2Cc2ccc(Oc3ccc(C(N)=O)cc3F)c(F)c2)c1
InChIKey: PKBVAYHRANDWGW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from recombinant human mu-opioid receptor expressed in CHO cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 436.5, ALogP 5.81, HBA 3, HBD 1, PSA 55.56, QED 0.53
Compound (SMILES): O=C(CCCCN1C(=O)[C@H](Cc2cncn2C(c2ccccc2)(c2ccccc2)c2ccccc2)N=C(c2ccccc2)c2ccccc21)NO
InChIKey: ZMLFYGLJUZASJU-LHEWISCISA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 673.82, ALogP 7.19, HBA 6, HBD 2, PSA 99.82, QED 0.06
Compound (SMILES): O=C(N[C@H]1CC[C@H](O)CC1)[C@@H]1NC2(CCC(F)(F)CC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIKey: FQKYDCNRORPEMV-YZTQTMAWSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of FAM-tagged p53-based PMDM6-F peptide binding to human recombinant His-tagged MDM2 (1 to 118 residues) after 30 mins by fluorescence polarization assay
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 596.48, ALogP 5.45, HBA 4, HBD 4, PSA 90.46, QED 0.38
Compound (SMILES): N#Cc1cc(-c2ccncc2)c[nH]1
InChIKey: SCVVEPJFSQHKPL-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of recombinant full length His-tagged human CDK8/Cyclin C expressed in baculovirus expression system using Ulight-GS peptide as substrate after 30 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 169.19, ALogP 1.95, HBA 2, HBD 1, PSA 52.47, QED 0.71
Compound (SMILES): C=CCn1cc(C(=O)N(C)C2CCN(c3cc(C(C)(C)C)ncn3)CC2)c2cc[nH]c2c1=O
InChIKey: JMXDMSLVSVOQSK-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of recombinant human N-terminal His6-FLAG-tagged TAF1 bromodomain 2 (unknown origin) expressed in Rosetta2 (DE3) pLysS cells after 60 mins by TR-FRET assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 448.57, ALogP 3.34, HBA 6, HBD 1, PSA 87.12, QED 0.61
Compound (SMILES): CCCCc1cc2cc(Cl)cc(Cn3nc(C(=O)O)cc3C)n2n1
InChIKey: FXZLSWANEQHAPO-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 decrease in prostaglandin E2-induced increase in intracellular calcium level incubated for 90 mins measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 346.82, ALogP 3.58, HBA 5, HBD 1, PSA 72.42, QED 0.74
Compound (SMILES): COc1ccc(Cn2c(-c3ccc(C)cc3)c(-c3ccc(C(F)(F)F)cc3)c(=O)c3cc([N+](=O)[O-])ccc32)cc1
InChIKey: VFQYVQUXCRDQRC-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine TNAP using CDP-star as substrate preincubated for 5 to 7 mins followed by substrate addition measured after 15 mins by spectrophotometric method
Measurement: IC50 = 6190 nM (pChEMBL 5.210000038146973)
Descriptors: MW 544.53, ALogP 7.63, HBA 5, HBD 0, PSA 74.37, QED 0.16
Compound (SMILES): Cc1ncccc1COc1c(Cl)cc(CCCCC2CCN(C)CC2)cc1Cl
InChIKey: YIKSIRONRWYKAF-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using [3H]-myristoyl-coA/biotinylated CAP5.5 as substrate after 15 mins by scintillation/luminescence counting method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 421.41, ALogP 6.33, HBA 3, HBD 0, PSA 25.36, QED 0.47
Compound (SMILES): NCCCNC(=O)/C=C/c1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(O)cc2)cc1
InChIKey: UXAZIODRZXXQBQ-BFPMNZARSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Downregulation of human ERalpha in human MCF-7 cells after 24 hrs by in-cell Western immunoassay method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 442.6, ALogP 5.13, HBA 3, HBD 3, PSA 75.35, QED 0.41
Compound (SMILES): Cn1nc(O)c(C(=O)Nc2c(F)c(F)c(-c3ccccc3)c(F)c2F)n1
InChIKey: NRGHNOMCGATBLG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human N-terminal truncated GST-tagged DHFR (31 to 395 residues) expressed in Escherichia coli BL21(DE3) pyrD using DHO as substrate preincubated for 5 mins followed by substrate addition measured for 5 mins by DCIP oxidation based CoQ10 enzyme coupled assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 366.27, ALogP 3, HBA 5, HBD 2, PSA 80.04, QED 0.55
Compound (SMILES): C/C(=C\C(=O)Nc1ccc([123I])cc1C(=O)O)c1ccc2ccccc2c1
InChIKey: DGDGGEUSRBDFSP-VDSVHTQBSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity (unknown origin) in cell free system using sulforhodamine labeled primer measured after 30 mins by telomerase repeat amplification protocol assay
Measurement: IC50 = 30090 nM (pChEMBL 4.519999980926514)
Descriptors: MW 457.27, ALogP 5.18, HBA 2, HBD 2, PSA 66.4, QED 0.42
Compound (SMILES): Cc1nc(N(C)C(=O)Cc2ccc(-c3cnccn3)cc2)sc1S(N)(=O)=O
InChIKey: YQWHFXCPAHGMKM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human Carbonic anhydrase 2 assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 403.49, ALogP 1.76, HBA 7, HBD 1, PSA 119.14, QED 0.69
Compound (SMILES): CCNCCOc1ccccc1-c1ccccc1
InChIKey: QBSQMYLAIVQWAN-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]DHA from beta2-AR (unknown origin) expressed in baculovirus infected sf9 cell membranes after 1 hr by scintillation counting method
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 241.33, ALogP 3.34, HBA 2, HBD 1, PSA 21.26, QED 0.78
Compound (SMILES): CC[C@H](C)[C@H](/N=C(/Nc1cccc(C(F)(F)F)c1)SC)C(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: KTUUFWHGCJAMJJ-IMDCKVJKSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-LLVY-AMC as substrate by fluorometric method
Measurement: IC50 = 22160 nM (pChEMBL 4.650000095367432)
Descriptors: MW 639.57, ALogP 7.92, HBA 4, HBD 3, PSA 82.59, QED 0.16
Compound (SMILES): COC(=O)C1=C(Nc2ccc(Cl)cc2)O/C(=C\c2c[nH]c3ncccc23)C1=O
InChIKey: GIRKYSBJUZYTPG-DHDCSXOGSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using FITC-labeled MCM2 peptide as substrate measured after 5 hrs in presence of 5 uM ATP
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 395.8, ALogP 3.65, HBA 6, HBD 2, PSA 93.31, QED 0.4
Compound (SMILES): Cc1ccc2c(Cc3cccc(C(=O)O)n3)c(-c3ccccc3)nn2c1
InChIKey: MAFSEYQCCGCGCL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat His-tagged EP1 receptor expressed in African green monkey COS1 cells assessed as reduction in PGE2-induced increase in intracellular calcium level preincubated for 60 secs followed by PGE2 addition measured for 60 secs by Fluo 4-AM dye-based fluorescence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 343.39, ALogP 3.99, HBA 4, HBD 1, PSA 67.49, QED 0.61
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4ccc(Cl)cc4)cc23)CC[C@]1(C)N
InChIKey: NJNZVVQYKKIDLH-GCJKJVERSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using CSKtide as substrate after 30 mins in presence of [gamma33P]ATP by liquid scintillation counting method
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 411.94, ALogP 4.07, HBA 5, HBD 3, PSA 98.44, QED 0.6
Compound (SMILES): COc1ccccc1Oc1ccc2c(c1)S(=O)(=O)NCN2C
InChIKey: AFLITIUHUYYIBT-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of GluA2 (Q) flop isoform (unknown origin) expressed in HEK293 cells assessed as potentiation of glutamate-evoked calcium flux by fluo-4/AM dye-based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.37, ALogP 2.17, HBA 5, HBD 1, PSA 67.87, QED 0.94
Compound (SMILES): O=C1CC(c2c[nH]c3cc(F)c(F)cc23)C(=O)N1
InChIKey: ASSGNCUADIFTFP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO-1 using L-Trp as substrate after 15 mins by PDMAB-based assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 250.2, ALogP 1.58, HBA 2, HBD 2, PSA 61.96, QED 0.75
Compound (SMILES): Cc1cc(OCc2cccnc2C)ccc1-c1ccnc(N2CCNCC2)c1
InChIKey: SLKMFAIPCMPTTR-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using [3H]-myristoyl-coA/biotinylated CAP5.5 as substrate after 15 mins by scintillation/luminescence counting method
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 374.49, ALogP 3.75, HBA 5, HBD 1, PSA 50.28, QED 0.74
Compound (SMILES): CN(C/C=C/c1ccccc1)Cc1ccc2c(c1)CCO2.Cl
InChIKey: NGLRDTUWOZTVRL-HAAWTFQLSA-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 analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 279.38, ALogP 3.77, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): Cc1ccc2cc(C)c(N/N=C/c3c[nH]c4ccccc34)nc2c1
InChIKey: LNOMKSXDSWKSNE-WSDLNYQXSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human dCTPase 1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 314.39, ALogP 4.78, HBA 3, HBD 2, PSA 53.07, QED 0.42
Compound (SMILES): C=CC(=O)Nc1cc(Nc2cc(-c3cccc(NC(=O)c4ccc(N(C)C)cc4)c3C)cn(C)c2=O)ccc1C(=O)N(CCOCC)CCOCC
InChIKey: NVWSYOXMOHLSLX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length recombinant human N-terminal His tagged BKT expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr)4:1 as substrate pretreated for 60 mins followed by substrate addition after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 3187 nM (pChEMBL 5.5)
Descriptors: MW 708.86, ALogP 6.06, HBA 9, HBD 3, PSA 134.24, QED 0.09
Compound (SMILES): Nc1nc(Br)cn2cc(-c3ccccc3)nc12
InChIKey: VWNNBVHXUZBHNY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 289.14, ALogP 2.74, HBA 4, HBD 1, PSA 56.21, QED 0.75
Compound (SMILES): COCC(C)(C)c1c(F)cc(NC(=O)[C@H]2c3ccc(OC)cc3CCN2C(=O)CCCC(=O)O)cc1F
InChIKey: SOQDHTQECXXCTC-RUZDIDTESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY-labeled lingand from human N-terminal 6x polyHis-tagged RORgammat LBD (261 to 494 residues) expressed in Escherichia coli BL21 after 20 mins by TR-FRET assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 518.56, ALogP 4.22, HBA 5, HBD 2, PSA 105.17, QED 0.49
Compound (SMILES): COc1ccccc1C(=O)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1
InChIKey: UWCWIVLKCRRSNO-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human dCTPase 1
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 424.89, ALogP 2.86, HBA 6, HBD 0, PSA 67.67, QED 0.64
Compound (SMILES): COC(=O)CCCCN1C(=O)[C@@H](CSC(C)(C)C)N=C(c2ccccc2)c2ccccc21
InChIKey: KJOYALCSLRIGMD-OAQYLSRUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.62, ALogP 5.11, HBA 5, HBD 0, PSA 58.97, QED 0.41
Compound (SMILES): O=S(=O)(Cc1ccc(-c2ccccc2)cc1)c1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIKey: FDAQOSKWJFDXAC-UHFFFAOYSA-N
Target: Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P21912
Assay: Inhibition of SDHB in human U2OS cells over-expressing Bim assessed as inhibition of apoptosis preincubated for 1 hr followed by doxycyclin addition to induce Bim protein expression measured after 24 hrs by Cell Titer-Glo assay
Measurement: EC50 = 4207 nM (pChEMBL 5.380000114440918)
Descriptors: MW 460.5, ALogP 5.86, HBA 5, HBD 0, PSA 59.92, QED 0.35
Compound (SMILES): COC(=O)[C@H]1CCCN1C(=O)c1ccc(Cn2cc(C#CC(=O)NCc3ccc(F)c(OC)c3)c(=O)[nH]c2=O)cc1
InChIKey: BEOILPOZRLMAQX-HSZRJFAPSA-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 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 562.55, ALogP 1.18, HBA 8, HBD 2, PSA 139.8, QED 0.33
Compound (SMILES): CCOc1ccc(Cc2cc([C@]34OC[C@](OCCO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1
InChIKey: BDNWQFOADBCMED-HPAIXVDQSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as decrease in uptake of [14C]AMG after 120 mins by TopCount method
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 466.91, ALogP 1.33, HBA 8, HBD 4, PSA 117.84, QED 0.46
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CC[C@@H](OCC2CCCCC2)CN1.Cl
InChIKey: XNTSUUAJWGQAKA-IDWCSQIQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of Fc-fused BACE1 (1 to 460 residues) (unknown origin) expressed in HEK293 cells using mcaFRET peptide as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 424.53, ALogP 3.09, HBA 4, HBD 3, PSA 70.59, QED 0.6
Compound (SMILES): C[C@@H]1CN(c2nc(N3CCOCC3)c3sc(-c4ccsc4)cc3n2)C[C@H](C)O1
InChIKey: SROFAXBYXRBTFV-OKILXGFUSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full length recombinant human N-terminal His-tagged PI3K p110alpha/p85alpha expressed in baculovirus using PIP2 as substrate after 1 hr by kinase-glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.57, ALogP 3.87, HBA 8, HBD 0, PSA 50.72, QED 0.65
Compound (SMILES): O=C1CCc2cc3cc(c2N1Cc1ccncc1)OC/C=C/CO[C@H]1C[C@@H](CO)N(C1)c1cc(n2ncc(Cl)c2n1)N3
InChIKey: UXCKQZCMUNKJGW-SFGZBRNMSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of SMRT2 H1426W mutant peptide binding to N-terminal His6-tagged human BCL6 BTB domain C8Q/C67R/C84N mutant expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by SMRT2 H1426W mutant peptide addition measured after 60 mins by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 588.07, ALogP 3.91, HBA 10, HBD 2, PSA 117.35, QED 0.34
Compound (SMILES): Cc1cc(=O)n(-c2ccccc2F)nc1C(=O)Nc1ccc(Oc2ccnc3[nH]ccc23)cc1
InChIKey: BMFGCHHPHBJMIF-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 = 12.58 nM (pChEMBL 7.900000095367432)
Descriptors: MW 455.45, ALogP 4.6, HBA 6, HBD 2, PSA 101.9, QED 0.4
Compound (SMILES): CNNC(=O)c1c(C)n(S(=O)(=O)c2ccc(OC)cc2)c2c1cc(NS(=O)(=O)c1ccc(OC)cc1)c1ccccc12
InChIKey: FRVVFBHYTIYFMV-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to His-tagged Keap1 DC domain (321 to 609 residues) (unknown origin) expressed in Escherichia coli assessed as reduction in protein interaction with FAM-labeled Nrf2 peptide after 30 mins by fluorescence polarization assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 608.7, ALogP 4.02, HBA 9, HBD 3, PSA 144.83, QED 0.21
Compound (SMILES): COC(=O)Nc1ccc(NC(=O)[C@@H]2c3ccccc3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1
InChIKey: WMUBVVPAKBBYRL-VMTASVPJSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a using pyro-Glu-Pro-Arg-pNA as substrate at 37 degC after 10 to 120 mins by spectrophotometric method
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 558, ALogP 4.27, HBA 8, HBD 2, PSA 131.34, QED 0.34