lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1cc(-c2ncc(C(=O)O)c(=O)[nH]2)ccc1OCc1ccccc1
InChIKey: BTAXEIWDUYUDBZ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured every 30 secs for 2 mins by spectrophotometric method
Measurement: IC50 = 38.7 nM (pChEMBL 7.409999847412109)
Descriptors: MW 347.33, ALogP 2.59, HBA 5, HBD 2, PSA 116.07, QED 0.73
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)C[C@@H](C)NC3=O)cc(C)c1Cl
InChIKey: UBNJFCRDLRILJW-QGZVFWFLSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bim peptide binding to His6-tagged MBP-fused Mcl-1 (unknown origin) in presence of 1% fetal bovine serum by fluorescence polarization assay
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 539.51, ALogP 6.73, HBA 5, HBD 1, PSA 61.08, QED 0.28
Compound (SMILES): Cc1ccc(Nc2ccc3nc(N)nc(N)c3n2)cc1
InChIKey: ZYDXECHEMNVSBM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR assessed as reduction in consumption of NADPH using 9 uM DHFA as substrate
Measurement: IC50 = 2626 nM (pChEMBL 5.579999923706055)
Descriptors: MW 266.31, ALogP 2.24, HBA 6, HBD 3, PSA 102.74, QED 0.66
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc(-c2cnn(C)c2)cc1)c1ccccc1
InChIKey: GRUHCIMMJIKBLQ-KUJLGXCKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal-stripped FBS incubated for 4 hrs by IRDye 800CW/DRAQ5 dye based in-cell Western assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 434.54, ALogP 6.55, HBA 3, HBD 1, PSA 55.12, QED 0.26
Compound (SMILES): Cc1cccc(S(=O)(=O)NNC(=O)c2ccccc2F)c1
InChIKey: DCFLBBKGYONYIV-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 308.33, ALogP 1.76, HBA 3, HBD 2, PSA 75.27, QED 0.85
Compound (SMILES): Cl.O=C(NCC1(N2CCN(S(=O)(=O)C3CCC3)CC2)CCCCC1)c1ccc(Cl)cc1Cl
InChIKey: ASTGVWIOZPGGKB-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of glycine transporter-1B in human JAR cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycine addition measured after 3 hrs by scintillation proximity assay
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 488.48, ALogP 3.93, HBA 4, HBD 1, PSA 69.72, QED 0.66
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)CSCc2ccccc2)CC1
InChIKey: XHBPSMXVXVVMLH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human C4-2-PSA-rl cells incubated for 24 hrs in presence of androgen R1881 by dual-glo luciferase reporter gene assay
Measurement: EC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 340.49, ALogP 3.58, HBA 3, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): Cc1ccc(N2C(=O)COc3ccc(-c4cccc(NS(=O)(=O)c5ccc(F)cc5)c4)cc32)cc1
InChIKey: GUJFKQHDGDZKNV-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kalpha (1 to 1068 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 488.54, ALogP 5.66, HBA 4, HBD 1, PSA 75.71, QED 0.39
Compound (SMILES): Cc1ccc(S(=O)(=O)[C@@]23CCN(C(=O)[C@H]4CC[C@H](C(=O)O)CC4)[C@@H]2CCc2cc(C(F)(C(F)(F)F)C(F)(F)F)ccc23)cc1
InChIKey: JDFDTUYICUVLET-FGXABTBTSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in CD3 and CD28-stimulated human whole blood assessed as reduction in IL17A production incubated for 1 hr before CD3 and CD28 stimulation for 20 hrs by AlphaLISA method
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 649.63, ALogP 6.39, HBA 4, HBD 1, PSA 91.75, QED 0.38
Compound (SMILES): CCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)N[C@H](CC(=O)[O-])CC(C)C)ccc21.[K+]
InChIKey: ORYLXOAGQJKZTE-FERBBOLQSA-M
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at APJ receptor (unknown origin) assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 455.62, ALogP 5.67, HBA 5, HBD 2, PSA 84.22, QED 0.39
Compound (SMILES): Clc1ccc(Cc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)cc1Cl
InChIKey: MYPLDJKSSOVSCI-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr-SRIF from recombinant human SST2A receptor expressed in CHOK1 cell membranes after 90 mins by gamma counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 479.42, ALogP 5.8, HBA 4, HBD 2, PSA 75.18, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)/C=C/c2cccc(Cl)n2)cc1
InChIKey: LHCVCUISXAJRDD-MDZDMXLPSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of NRF2 in human U2OS cells co-expressing Keap1 assessed as induction of NRF2 translocation to nucleus after 6 hrs by beta-galactosidase based chemiluminescent assay
Measurement: EC50 = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 309.77, ALogP 3.19, HBA 4, HBD 0, PSA 56.26, QED 0.81
Compound (SMILES): C#CCN(C)Cc1ccc(I)cc1
InChIKey: LQFOLAWKACYRNR-UHFFFAOYSA-N
Target: Pyrroline-5-carboxylate reductase 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P32322
Assay: Inhibition of 6x-His-tagged and SUMO tagged human PYCR1 expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in NADH oxidation incubated for 1 hr
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 285.13, ALogP 2.36, HBA 1, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): CCOC(=O)c1cc2ccccc2n1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: KCQHBSMEOHNKBK-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of human NOD1 over-expressed in HEK-Blue cells assessed as inhibition of C12-iE-DAP induced NF-kappaB transcriptional activity preincubated for 1 hr followed by addition of C12-iE-DAP measured after 18 hrs by SEAP reporter gene assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 374.37, ALogP 2.96, HBA 7, HBD 0, PSA 108.51, QED 0.39
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(c2cccc4ccccc24)C3)n(C)c1=O
InChIKey: RCGZLIVHWRIGLK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells preincubated for 30 mins followed by addition of p-tyramine as substrate measured over 45 mins by Amplex Red MAO assay
Measurement: IC50 = 828 nM (pChEMBL 6.079999923706055)
Descriptors: MW 361.4, ALogP 1.61, HBA 7, HBD 0, PSA 65.06, QED 0.52
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2ocnc2c1)c1ccccc1
InChIKey: GMMODIGHTIZVTI-YJFMDEFYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal-stripped FBS incubated for 4 hrs by IRDye 800CW/DRAQ5 dye based in-cell Western assay
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 395.46, ALogP 6.29, HBA 3, HBD 1, PSA 63.33, QED 0.31
Compound (SMILES): N#Cc1ccc2ncn(C[C@H]3CCC[C@]4(C3)CN(c3ccc(F)cc3)C(=O)O4)c2c1
InChIKey: NFQHLZIWFZOGAX-SBUREZEXSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Inhibition of human TRPV4 expressed in baculovirus infected HEK/MSR 2 cells pre-incubated for 10 mins followed by GSK634775A addition by Fura-2 dye based FLIPR assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 404.45, ALogP 4.63, HBA 5, HBD 0, PSA 71.15, QED 0.64
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(S(=O)(=O)CC)ccc3Oc3c(C)cccc3C)cn(C)c(=O)c2[nH]1
InChIKey: OPEBMJVHBSSVLY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6 tagged BRD4 BD2 (352 to 457) residues expressed in Escherichia coli BL21(DE3) cells after 1 hr by TR-FRET assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 507.61, ALogP 4.49, HBA 6, HBD 2, PSA 110.26, QED 0.38
Compound (SMILES): Cl.NCc1cc(Oc2cccc(C(=O)NCc3ccccc3)c2)ncn1
InChIKey: FNYIWWUJBVAAEM-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 334.38, ALogP 2.66, HBA 5, HBD 2, PSA 90.13, QED 0.72
Compound (SMILES): CC1(c2ccc(S(N)(=O)=O)cc2)NC(=O)N(CC(=O)c2nccs2)C1=O
InChIKey: GTEVOBBNXYPRET-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis DprE1 expressed in Escherichia coli BL21(DE3) cells
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 394.43, ALogP 0.44, HBA 7, HBD 2, PSA 139.53, QED 0.56
Compound (SMILES): Cc1nn(-c2ccc(C(C)N)cc2)c(C)c1-c1ccc(F)cc1
InChIKey: WARYAFWYBKQQJD-UHFFFAOYSA-N
Target: Acid-sensing ion channel 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q6NXK8
Assay: Inhibition of pH 6.6-stimulated mouse ASIC1a homomer expressed in CHOK1 cells assessed as reduction in channel activation by VSD fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.39, ALogP 4.31, HBA 3, HBD 1, PSA 43.84, QED 0.78
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](CCc2ccncc2)NC(=O)[C@@H](CCCc2ccccc2)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: OUGUMFKJMHXPKT-AJQTZOPKSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using tosyl-Gly-Pro-Lys-pNA as substrate after 10 mins by UV/Vis photometry
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 640.81, ALogP 3.61, HBA 6, HBD 5, PSA 167.13, QED 0.09
Compound (SMILES): Cc1cc2nccn2c2sc(C(=O)NC3Cc4cccnc4C3)c(N)c12
InChIKey: CJRABJQHOMPBQD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 AchR expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 363.45, ALogP 2.73, HBA 6, HBD 2, PSA 85.31, QED 0.57
Compound (SMILES): c1ccc(-c2ccc(CNCCc3c[nH]c4ccccc34)o2)cc1
InChIKey: ZMHSNTLJQRUNNJ-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 after 1 hr by microbeta plate reader analysis
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 316.4, ALogP 4.76, HBA 2, HBD 2, PSA 40.96, QED 0.5
Compound (SMILES): COc1ccc(N2CCN(C(=O)ON3C(=O)C4CN(Cc5ccc(Oc6ccccc6)cc5)CCN4C3=O)CC2)cc1
InChIKey: JJXNIRULKJQOCI-UHFFFAOYSA-N
Target: Lysophosphatidylserine lipase ABHD12 (SINGLE PROTEIN), Mus musculus
UniProt: Q99LR1
Assay: Inhibition of FP-Rh probe binding to ABHD12 in mouse brain membrane proteome incubated for 45 mins by CuAAC fluorescence dependent gel-based competitive ABPP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 571.63, ALogP 3.81, HBA 8, HBD 0, PSA 95.1, QED 0.4
Compound (SMILES): O=C(NCc1cccc2ccccc12)c1nn(CCO)c2c1CN(Cc1cc3ccccc3[nH]1)CC2
InChIKey: HDJDDYZOIWXAEC-UHFFFAOYSA-N
Target: Peroxisomal membrane protein PEX14 (SINGLE PROTEIN), Homo sapiens
UniProt: O75381
Assay: Inhibition of biotinylated PEX5-derived ALSENWAQEFLA binding to human N-terminal His-tagged PEX14 (21 to 84 residues) expressed in Escherichia coli BL21 by Alphascreen assay
Measurement: EC50 = 35500 nM (pChEMBL 4.449999809265137)
Descriptors: MW 479.58, ALogP 4, HBA 5, HBD 3, PSA 86.18, QED 0.33
Compound (SMILES): CCCC(=O)N1CCCC(N2CCC(c3ncccc3OC)CC2)CC1
InChIKey: ABPDXVBJHAUXMG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at human Muscarinic acetylcholine receptor M4 expressed in HEK cells co-expressing Glosensor construct assessed as decrease in isoproterenol-induced cAMP accumulation incubated for 7 mins in presence of isoproterenol by Glosensor cAMP reagent/plate reader based luminescence assay
Measurement: EC50 > 8880 nM (pChEMBL 5.052000045776367)
Descriptors: MW 359.51, ALogP 3.45, HBA 4, HBD 0, PSA 45.67, QED 0.81
Compound (SMILES): CCn1cncc1-c1c[nH]c2ccc(Br)c(F)c12
InChIKey: HKTXFNLPUNRXDO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cells after 1 hr by microbeta scintillation counting method
Measurement: Ki = 316 nM (pChEMBL 6.5)
Descriptors: MW 308.15, ALogP 3.95, HBA 2, HBD 1, PSA 33.61, QED 0.76
Compound (SMILES): COc1ccc(C(=O)NO)cc1OCc1ccc(-c2cccnc2)cc1
InChIKey: JQIDOFAEMFFOGM-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of human Huh7 cell derived acid sphingomyelinase using NBD-sphingomyelin as substrate after 30 mins by fluorescence based assay
Measurement: IC50 = 4970 nM (pChEMBL 5.300000190734863)
Descriptors: MW 350.37, ALogP 3.46, HBA 5, HBD 2, PSA 80.68, QED 0.53
Compound (SMILES): CCCN1CC#CCN(NC(=O)[C@@H](C)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C(N)=O)CCCC1
InChIKey: NDSZWPQHPFQQDZ-ADPDNMAFSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of [125]-Tyr-Bpa-Ala-Hexarelin from CD36 in Sprague-Dawley rat heart membranes incubated for 60 mins
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 957.15, ALogP 1.78, HBA 9, HBD 10, PSA 281.77, QED 0.09
Compound (SMILES): COc1ccccc1-c1c2n(c(=O)n(CCCCN3CCCC(c4c[nH]c5ccccc45)C3)c1=O)CCCC2
InChIKey: JEGPPERFUWLASX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cell membranes incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 526.68, ALogP 5.16, HBA 6, HBD 1, PSA 72.26, QED 0.32
Compound (SMILES): CCc1cc(C)c2c(c1O)C(=O)O[C@H](C)C2
InChIKey: UPTLPRXAVVHDII-MRVPVSSYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate incubated for 10 mins by UPLC-ESI-MS/MS analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 220.27, ALogP 2.36, HBA 3, HBD 1, PSA 46.53, QED 0.74
Compound (SMILES): Cc1cc(Cn2cc(C)cc2C(=O)Nc2ccc(C(=O)O)cc2)nc(N2CCCCC2)c1
InChIKey: CKVMORMJVBDAID-UHFFFAOYSA-N
Target: Dynamin-1-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: O00429
Assay: Inhibition of DRP1 (unknown origin) using GTP as substrate incubated for 20 mins by malachite green reagent based colorimetric assay
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 432.52, ALogP 4.49, HBA 5, HBD 2, PSA 87.46, QED 0.6
Compound (SMILES): COc1ccccc1-c1cc(C(=O)N[C@@H]2CCN(C#N)C2)n[nH]1
InChIKey: QCVRXEDPMWDIQS-LLVKDONJSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 311.35, ALogP 1.37, HBA 5, HBD 2, PSA 94.04, QED 0.83
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)NC(C)(C)C
InChIKey: CQADNZPBADUHPV-PZUNEJSGSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 731.8, ALogP 3.68, HBA 10, HBD 6, PSA 242.91, QED 0.05
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)C#Cc2ccccc2)CC1
InChIKey: WNYYMIQMJFZOLU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human C4-2-PSA-rl cells incubated for 24 hrs in presence of androgen R1881 by dual-glo luciferase reporter gene assay
Measurement: EC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 304.39, ALogP 2.7, HBA 2, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): Cn1cc(NC(=O)NCC2COc3ccccc3O2)c2ccccc2c1=O
InChIKey: IJIIHUALNJKNNG-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 365.39, ALogP 2.5, HBA 5, HBD 2, PSA 81.59, QED 0.75
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCCCN1CCN(c2ccccc2C(F)(F)F)CC1
InChIKey: NCMZUNHPJFBZHL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from full length human cloned 5HT2A receptor expressed in CHO-K1 cells incubated for 1 hr by radioligand displacement assay
Measurement: Ki = 922 nM (pChEMBL 6.039999961853027)
Descriptors: MW 495.57, ALogP 4.23, HBA 5, HBD 0, PSA 60.93, QED 0.51
Compound (SMILES): Cn1cc(NC(=O)CCCOc2ccccc2)cn1
InChIKey: BLANKQLTRRIFLK-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harboring LTR driven CBR reporter co-expressing CMV driven CBG reporter assessed as LTR-driven gene expression incubated for 48 hr using Chroma-Glo substrate by luciferase dual reporter cellular assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 259.31, ALogP 2.22, HBA 4, HBD 1, PSA 56.15, QED 0.81
Compound (SMILES): Cc1cc(S(=O)(=O)NC[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)c(C)o1
InChIKey: PEKSACQWYOZBHK-IINAIABHSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PAO1 LecB incubated for 22 to 24 hrs by fluorescence polarization assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 335.38, ALogP -0.96, HBA 7, HBD 4, PSA 129.23, QED 0.56
Compound (SMILES): NC(=S)n1nc(-c2ccccc2)cc1-c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1
InChIKey: QATPQNWLSZODCS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as decrease in prostaglandin production using arachidonic acid as substrate pretreated for 15 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 527.65, ALogP 6.74, HBA 6, HBD 1, PSA 70.89, QED 0.23
Compound (SMILES): CCCCNC(=O)c1ccc(-c2ccsc2)cc1
InChIKey: SFZHPEXMQZPWLT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of 2,3-dimethoxy-5-[125I]-iodo-N-[9-benzyl-9-azabicyclo[3.3.1]nonan-3beta-yl]benzamide from human dopamine D3 receptor expressed in HEK293 cells measured after 60 mins by gamma counting analysis
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 259.37, ALogP 3.95, HBA 2, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): CC(C)N1CCN(C(CN2CCC(N3CCCCC3)CC2)c2ccccc2)CC1
InChIKey: AZOCNPRRDOKGLE-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.64, ALogP 3.7, HBA 4, HBD 0, PSA 12.96, QED 0.72
Compound (SMILES): O=C(Cn1ccnc1)NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1
InChIKey: NBYLLKOXZHHUDR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 473.89, ALogP 2.42, HBA 7, HBD 2, PSA 109.46, QED 0.57
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2c(n(Cc3ccc(Cl)cc3)c1=O)COC2
InChIKey: PCDFCOIOMBPLOA-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of recombinant human HIF-PHD3 expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQL and 2-oxoglutarate as substrates preincubated for 30 mins followed by substrates addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 378.77, ALogP 1.1, HBA 6, HBD 3, PSA 117.86, QED 0.72
Compound (SMILES): CCn1ncc(-c2nc3c(N[C@H]4CC[C@@H](C(=O)N5CCOCC5)C4)ncnc3n2C)c1C
InChIKey: VSJXIHXRZAHWJD-CVEARBPZSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 438.54, ALogP 1.99, HBA 9, HBD 1, PSA 102.99, QED 0.65
Compound (SMILES): Cc1nc(C(=O)NCc2cccc(C(F)(F)F)c2)nn1-c1ccc(Cl)cc1
InChIKey: JXDMIFOGZXWNJM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha-induced calcium flux by Fluo-4 NW or Calcium 4 dye based FLIPR TETRA assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 394.78, ALogP 4.18, HBA 4, HBD 1, PSA 59.81, QED 0.72
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cccc2ccccc12
InChIKey: BYQDINPOEPAMNO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1R expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 1288 nM (pChEMBL 5.889999866485596)
Descriptors: MW 304.37, ALogP 4.7, HBA 3, HBD 1, PSA 41.99, QED 0.58
Compound (SMILES): CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: UKAIYBGRLWQHDQ-KWRVYEIKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in insect cells assessed as decrease in production of 5-HPETE and 5-HETE using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 20 mins in dark by ferric ion oxidation-xylenol orange method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 440.71, ALogP 7.35, HBA 2, HBD 1, PSA 37.3, QED 0.43
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC(=C\c6ccccc6F)/C(=N\NC(=N)N)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: YSGZWASFQWEWSU-AVHNUOAGSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha transcriptional activity in human Hep3B cells after 24 hrs in hypoxic condition by HRE-dual luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 616.87, ALogP 8.4, HBA 3, HBD 4, PSA 111.56, QED 0.12
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@H](N)CCCCN)C(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)O
InChIKey: OVNPVZBECNFHPM-LHMXMEJMSA-N
Target: Leukocyte surface antigen CD47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08722
Assay: Binding affinity to CD47 in biotinylated human MEC1 cell membranes by biolayer interferometry
Measurement: Kd = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 1380.75
Compound (SMILES): COc1ccc(-c2noc(C)c2-c2ccc(OC)cc2)cc1
InChIKey: CKKXCPZQKHHECC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate by colorimetric assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 295.34, ALogP 4.33, HBA 4, HBD 0, PSA 44.49, QED 0.72
Compound (SMILES): CNCc1csc(/C=N/Nc2ncnc3sc(C(C)C(C)C)cc23)n1
InChIKey: YGPVQSQZKGOTRY-QPSGOUHRSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using GST-Rb as substrate in presence of [33P] ATP incubated for 30 mins
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 374.54, ALogP 4.07, HBA 8, HBD 2, PSA 75.09, QED 0.48
Compound (SMILES): CCOP(=O)(CC)NCCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: NAGDYZXSAZXYLD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using L-tryptophan as substrate incubated for 48 hrs
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 493.27, ALogP 3.86, HBA 8, HBD 4, PSA 133.9, QED 0.09
Compound (SMILES): O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1NCCC[C@H]1C(=O)Nc1cnccn1
InChIKey: YFBOPAYTWFALBZ-CVEARBPZSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68826
Assay: Inhibition of Staphylococcus aureus PDF by absorbance detection assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 404.47, ALogP 0.95, HBA 7, HBD 3, PSA 127.76, QED 0.33
Compound (SMILES): CS(=O)(=O)Nc1cc(-c2cnc(N)nc2)cnc1Cl
InChIKey: UOVJJXVNDPWWSU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by HTRF method
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 299.74, ALogP 1.15, HBA 6, HBD 2, PSA 110.86, QED 0.82
Compound (SMILES): Cc1ccc(COC(=O)[C@]23CC[C@@H](C)[C@H](C)[C@H]2C2=CC[C@@H]4[C@@]5(C)CC/C(=N\NC(=N)N)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)cc1
InChIKey: CMSOLUBGXHQLPI-CGSJCYGKSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha transcriptional activity in human Hep3B cells after 24 hrs in hypoxic condition by HRE-dual luciferase reporter gene assay
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 614.92, ALogP 8.53, HBA 4, HBD 3, PSA 100.56, QED 0.1
Compound (SMILES): CCN(CCO)C(=O)c1sc2c(c1C)c(=O)n(CC)c(=O)n2CCC(F)(F)F
InChIKey: MLTMMDWUENLCIW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2B adenosine receptor expressed in HEK293 cell membranes after 60 mins by radioligand displacement assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 421.44, ALogP 1.96, HBA 7, HBD 1, PSA 84.54, QED 0.74
Compound (SMILES): N#CN1CCC[C@](F)(C(=O)Nc2ccc(-c3cccc4cn[nH]c34)cn2)C1
InChIKey: XAOOXRZEETUMFG-LJQANCHMSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 364.38, ALogP 2.85, HBA 5, HBD 2, PSA 97.7, QED 0.7
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)C1CC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: HLGZDUXFUCEXDV-ORYMTKCHSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human KISS1R expressed in CHO cells assessed as increase in calcium mobilization measured at 2 secs interval for 2 mins by fluo-4 NW dye based FLIPR assay
Measurement: EC50 = 0.028 nM (pChEMBL 10.550000190734863)
Descriptors: MW 759.91, ALogP 0.57, HBA 7, HBD 11, PSA 264.32, QED 0.04
Compound (SMILES): O=C(NCc1cccc2ccccc12)c1nn(CCO)c2c1CN(Cc1c[nH]c3ccccc13)CC2
InChIKey: TUKKJSRANBGSJG-UHFFFAOYSA-N
Target: Peroxisomal membrane protein PEX14 (SINGLE PROTEIN), Homo sapiens
UniProt: O75381
Assay: Inhibition of biotinylated PEX5-derived ALSENWAQEFLA binding to human N-terminal His-tagged PEX14 (21 to 84 residues) expressed in Escherichia coli BL21 by Alphascreen assay
Measurement: EC50 = 57900 nM (pChEMBL 4.239999771118164)
Descriptors: MW 479.58, ALogP 4, HBA 5, HBD 3, PSA 86.18, QED 0.33
Compound (SMILES): C#Cc1cn([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
InChIKey: PVUAZRYZEDWZOX-TURQNECASA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of recombinant rat C-terminal His-tagged soluble form of CD73 expressed in baculovirus infected Sf9 insect cells using [2,8-3H]AMP as substrate measured after 25 mins by scintillation counting method
Measurement: Ki = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 426.21, ALogP -2.53, HBA 9, HBD 6, PSA 208.61, QED 0.21
Compound (SMILES): Cc1cc(N2CCC3(CCN(C(C)c4cc5ccccc5n4C)C3)C2)nc(C)n1
InChIKey: GJHZMSUVYCJCRY-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of recombinant human full length OGA using FM-GlcNAc as substrate preincubated for 60 mins followed by substrate addition and measured after 6 hrs by fluorescence assay
Measurement: IC50 = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 389.55, ALogP 4.25, HBA 5, HBD 0, PSA 37.19, QED 0.67
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc(C34CCC(CC3)N4)[nH]c(=O)c2s1.Cl
InChIKey: KSZVZDFZEKDMHA-UHFFFAOYSA-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 N-terminal GST-fused full-length human CDC7 (1 to 574 end residues)/DBF4 (1 to 674 residues) expressed in baculovirus expression system using MCM2 as substrate preincubated with enzyme for 10 mins prior to 1 uM ATP addition by HTRF transcreener ADP assay
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 327.41, ALogP 2.42, HBA 5, HBD 3, PSA 86.46, QED 0.67
Compound (SMILES): COCCN1CN(C(c2ccccc2)c2ccccc2)n2ccc(=O)c(O)c2C1=O
InChIKey: SJYSIYDXUHWRGM-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus (A/WSN/1933(H1N1)) CEN using m7G[5']-ppp-[5'] [m2'-O]GAA UAU(-Cy3) GCA UCA CUA GUA AGC UUU GCU CUA(-BHQ2)-3' as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 405.45, ALogP 2.34, HBA 6, HBD 1, PSA 75.01, QED 0.68
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCN(CC(=O)NC1CCCCC1)C(=O)c1ccccc1
InChIKey: RRNIVHIUPWXEQA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length C-terminal His/FLAG-tagged HDAC1 expressed in baculovirus infected Sf9 insect cells using ZMAL as substrate incubated for 90 mins by fluorescence assay
Measurement: IC50 = 5460 nM (pChEMBL 5.260000228881836)
Descriptors: MW 464.61, ALogP 4.36, HBA 4, HBD 3, PSA 104.53, QED 0.34
Compound (SMILES): N#CN1CC[C@@H](NC(=O)N2CC(c3nc4ccccc4[nH]3)C2)C1
InChIKey: GLFISEMLNCKZKB-GFCCVEGCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl.Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 310.36, ALogP 1.23, HBA 4, HBD 2, PSA 88.05, QED 0.82
Compound (SMILES): CCOc1ccc2nnc(Sc3ccc4nc(NC(=O)NCCN5CCOCC5)sc4c3)n2n1
InChIKey: JNCCJJGJZZVUED-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of wild type phosphorylated MET (unknown origin) pre-incubated for 30 mins before biotinylated poly(glutamate-alanine-tyrosine) peptide addition and measured after 5 mins by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 500.61, ALogP 2.74, HBA 11, HBD 2, PSA 118.8, QED 0.38
Compound (SMILES): Nc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: YUBQMXICWXUXRX-KQYNXXCUSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of purified recombinant soluble rat CD73 expressed in Sf9 cells [3H]AMP as substrate incubated for 25 mins by scintillation counting method
Measurement: Ki = 90.6 nM (pChEMBL 7.039999961853027)
Descriptors: MW 440.25, ALogP -2.05, HBA 12, HBD 7, PSA 249.39, QED 0.24
Compound (SMILES): Nc1ncnc2c1c(SC(F)(F)F)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]1F
InChIKey: BGINPWPNJJRYOQ-PLWWYIFASA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 448.38, ALogP -0.16, HBA 11, HBD 3, PSA 168.47, QED 0.41
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc3sc(N)nc3c2)CC1
InChIKey: CTTVMGVVWWHIMC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in dihydrofolate reductase deficient CHO-K1 cell membrane incubated for 2 hrs by MicroBeta Trilux scintillation counting method
Measurement: Ki = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 412.56, ALogP 3.87, HBA 7, HBD 1, PSA 63.85, QED 0.57
Compound (SMILES): CS(=O)(=O)c1ccc(F)cc1CNc1ccc2[nH]nc(-c3cccnc3)c2c1
InChIKey: ZOXMAFNUVOAGHQ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human GST-tagged TRKA (436 to 790) expressed in baculovirus expression system using TK-biotin peptide as substrate incubated for 45 min by TR-FRET assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 396.45, ALogP 3.78, HBA 5, HBD 2, PSA 87.74, QED 0.5
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: HEBNPGVPFMWHQK-XCIXMSAZSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 2878.57
Compound (SMILES): CCCCC[C@H](O)c1nc(-c2ccccc2)n(-c2ccccc2)c1/C=C/[C@@H](O)[C@@H](O)CCCC(=O)OC
InChIKey: VGXMROVCMLMHKD-ATNDNMNUSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at ALX/FPR2 in human THP1 cells harboring NF-kB-Luc assessed as inhibition of LPS-induced NFkB signalling activation pretreated for 30 mins followed by LPS stimulation for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 506.64, ALogP 5.23, HBA 7, HBD 3, PSA 104.81, QED 0.2
Compound (SMILES): COc1ccc(-c2c3ccc(OC)cc3c3c4c(ccc(-c5ccc(O)cc5)c24)[C@@H](c2ccc(O)cc2)OC3=O)cc1
InChIKey: ZMAWNVSUDLCPAV-PGUFJCEWSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 (unknown origin) by preincubated for 30 mins before substrate addition and measured after 60 mins by IMAP TR-FRET phosphodiesterase evaluation assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 554.6, ALogP 8.02, HBA 6, HBD 2, PSA 85.22, QED 0.17
Compound (SMILES): O=C(O)C(Cc1c[nH]c2ccccc12)N1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3)cc2)SC1=S
InChIKey: PLUQOKAUFSJKPJ-MXAYSNPKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant GST-tagged PTP1B expressed in Escherichia coli BL21 (DE3) using pNPP as substrate measured for 2 mins by colorimetric analysis
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 549.07, ALogP 6.3, HBA 5, HBD 2, PSA 82.63, QED 0.2
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(C(=O)N/N=C2\CCc3c(Cl)ccc(O)c32)c1
InChIKey: ZHJORPAUWLAIBZ-HMMYKYKNSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.88, ALogP 2.38, HBA 5, HBD 2, PSA 99.07, QED 0.76
Compound (SMILES): NC(=O)c1ccc(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2)cc1C(F)(F)F
InChIKey: PIWODDBOMPYBET-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 494.48, ALogP 3.79, HBA 6, HBD 3, PSA 128.92, QED 0.39
Compound (SMILES): CC(=O)Nc1ccc(-c2ccnc3c(O)c(NC(C)=O)ccc23)cc1
InChIKey: BCEJEBIMPXIUJM-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2alpha mediated decatenation using kDNA as susbtrate preincubated for 20 mins followed by substrate and ATP addition and measured after 1 hr by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 335.36, ALogP 3.52, HBA 4, HBD 3, PSA 91.32, QED 0.64
Compound (SMILES): CN(CCN(C)C(=O)n1cccn1)Cc1cccc(OCc2ccccc2)c1
InChIKey: ANRJTRRUIVNTPM-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of FP-rhodamine probe binding to MGLL in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 378.48, ALogP 3.49, HBA 5, HBD 0, PSA 50.6, QED 0.6
Compound (SMILES): CC(O)(C#Cc1cccc(-c2c[nH]c3cnc(N)nc23)c1)C1CCCCC1
InChIKey: ZKILWZWYLIZLPB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant human N-terminal GST-tagged NIK (318 to 947 residues) expressed in baculovirus infected Sf9 cells using ultrapure ATP as substrate measured after 1 hr by ADP-glo assay
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 360.46, ALogP 3.89, HBA 4, HBD 3, PSA 87.82, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c(Cc3cn(C)c4ccccc34)c(C)c3ccccc32)cc1
InChIKey: QBHDQZHITANWAH-UHFFFAOYSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of human PCSK9 in HepG2 cells incubated for 48 hrs by AlphaLISA assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 428.56, ALogP 5.58, HBA 4, HBD 0, PSA 44, QED 0.38
Compound (SMILES): CCN(CCOc1cc(-c2cnc(OC)c(F)c2)cc2c(C)ncnc12)c1ncc(C(=O)NO)cn1
InChIKey: KFUODNAFJCKEMP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant C-terminal His/FLAG-tagged HDAC1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 493.5, ALogP 2.96, HBA 10, HBD 2, PSA 135.48, QED 0.26
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cc5ccn(C(F)F)n5)cc4)c12)COC3
InChIKey: GOWBYZFATVSDPD-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 425.4, ALogP 2.81, HBA 8, HBD 2, PSA 112.88, QED 0.51
Compound (SMILES): CC(C)[C@@H](NC(=O)C1CC1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)C5CC5)C(C)C)s4)cc3)cc2)s1
InChIKey: OCEYKKKWZIWLKP-QXOULVPSSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7 replicon cells assessed as reduction in subgenomic viral RNA replication treated for 2 days followed by compound washout and subsequent compound dosing measured after 1 day by SEAP reporter gene assay
Measurement: EC50 = 731.9 nM (pChEMBL 6.139999866485596)
Descriptors: MW 793.07, ALogP 8.03, HBA 8, HBD 2, PSA 124.6, QED 0.14
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C)C(=O)O
InChIKey: HGZFVUQJXCKNHF-MUVJKTISSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at urotensin 2 receptor in Sprague-Dawley rat thoracic aortic ring assessed as induction of contraction relative to KCl-induced contraction
Measurement: EC50 = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 1031.27
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)c1nc2ccccc2s1
InChIKey: VDHFUZQXRACOII-DQEYMECFSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant human N-terminal His6-tagged matriptase catalytic domain expressed in Escherichia coli preincubated for 30 mins followed by Boc-QAR-AMC substrate addition and measured for 1 hr by fluorescence assay
Measurement: Ki = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 628.71, ALogP 3.61, HBA 8, HBD 6, PSA 196.59, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: VZPGWCDOAAFQTA-HBFQFPOESA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 3704.24
Compound (SMILES): O=C1c2ccc(O)cc2OC2c3cc(O)c(O)cc3[C@@H](c3ccc(O)cc3)[C@@H](C(=O)c3ccc(O)cc3O)C12
InChIKey: JOBIOJZSQZPGIK-XCMBPIBYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of recombinant human cathepsin V using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 526.5, ALogP 4.5, HBA 9, HBD 6, PSA 164.75, QED 0.17
Compound (SMILES): Cc1c(-c2c3c(N)n[nH]c(=O)c3nn2-c2ccc(NC(=O)/C=C/CN(C)C)cc2)oc2ccc(Cl)cc12
InChIKey: IJOGTDNCYKJLOQ-SNAWJCMRSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using poly (Glu, Tyr)4:1 as substrate measured after 60 mins by ELISA
Measurement: IC50 = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 517.98, ALogP 4.12, HBA 8, HBD 3, PSA 135.07, QED 0.29
Compound (SMILES): CCCCc1sc(NC(=O)C23CC4CC(CC(C4)C2)C3)c(C(=O)OC)c1C
InChIKey: IZCAWAUWKDGMTP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2R expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki = 1.72 nM (pChEMBL 8.760000228881836)
Descriptors: MW 389.56, ALogP 5.34, HBA 4, HBD 1, PSA 55.4, QED 0.67