lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@@H](Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: YSFRXMSOTXOZQZ-HNNXBMFYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro effective concentration for agonist activity on dog Peroxisome proliferator activated receptor alpha-Gal4 chimeric receptor in transfected CHO-K1 cells
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 409.4, ALogP 4.3, HBA 3, HBD 2, PSA 75.63, QED 0.68
Compound (SMILES): CCSC(=N)N
InChIKey: VFIZBHJTOHUOEK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 104.18, ALogP 0.63, HBA 2, HBD 2, PSA 49.87, QED 0.38
Compound (SMILES): O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1
InChIKey: OLNTVTPDXPETLC-XPWALMASSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 409.43, ALogP 4.89, HBA 3, HBD 2, PSA 60.77, QED 0.57
Compound (SMILES): Cn1c(=O)c2c(nc(NC3CCCCC3)n2Cc2ccccc2)n(C)c1=O
InChIKey: YFWOBBMPMHHNHB-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 367.45, ALogP 2.23, HBA 7, HBD 1, PSA 73.85, QED 0.77
Compound (SMILES): CCSC(=N)Nc1ccc(C(F)(F)F)cc1
InChIKey: LCMOXIFARISMOH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 248.27, ALogP 3.81, HBA 2, HBD 2, PSA 35.88, QED 0.62
Compound (SMILES): NC(=O)c1cccnc1
InChIKey: DFPAKSUCGFBDDF-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of recombinant SIRT3 using ZMAL substrate after 4 hrs by homogeneous fluorescence assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 122.13, ALogP 0.18, HBA 2, HBD 1, PSA 55.98, QED 0.58
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1
InChIKey: ISJSHQTWOHGCMM-NDEPHWFRSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of recombinant tPA using H-D-Ile-Pro-Arg-pNA.2HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 613.83, ALogP 4.53, HBA 6, HBD 3, PSA 145.89, QED 0.25
Compound (SMILES): CN1CCN(c2ccc(Nc3c4ccccc4nc4ccccc34)cc2)CC1
InChIKey: QZKGUNQLVFEEBA-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 ( unknown origin) expressed in Escherichia coli BL21 (DE3) cells using H3K4me2 peptide as substrate incubated for 30 mins in presence of FAD by fluorescence microplate reader analysis
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 368.48, ALogP 4.88, HBA 4, HBD 1, PSA 31.4, QED 0.52
Compound (SMILES): CCCNC(=N)NCCC[C@H](N)C(=O)O
InChIKey: AOMXURITGZJPKB-ZETCQYMHSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 216.28, ALogP -0.3, HBA 3, HBD 5, PSA 111.23, QED 0.23
Compound (SMILES): CCN(CC)C(=S)[S-].[Na+]
InChIKey: IOEJYZSZYUROLN-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Drosophila melanogaster
UniProt: Q9V396
Assay: Inhibition of Drosophila melanogaster recombinant carbonic anhydrase-1 expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 2355 nM (pChEMBL 5.630000114440918)
Descriptors: MW 149.28, ALogP 1.54, HBA 1, HBD 1, PSA 3.24, QED 0.47
Compound (SMILES): CC(=N)NCc1cccc(CN)c1
InChIKey: RODUKNYOEVZQPR-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of recombinant human iNOS assessed as reduction of L-[14C]arginine to L-[14C]citrulline conversion in presence of NADPH
Measurement: Kd = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 177.25, ALogP 1.23, HBA 2, HBD 3, PSA 61.9, QED 0.48
Compound (SMILES): N=C(N)SCCc1cccc(CCSC(=N)N)c1
InChIKey: YEUSLPIIQGZHQB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 282.44, ALogP 2.02, HBA 4, HBD 4, PSA 99.74, QED 0.47
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCC[C@H](C)C1
InChIKey: XWESKOHENXWEAX-JTQLQIEISA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of forskolin-stimulated lipolysis in differentiated 3T3-L1 cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 266.34, ALogP 2.57, HBA 4, HBD 0, PSA 55.45, QED 0.78
Compound (SMILES): O=C(O)CCCCCCNC1c2ccccc2CCc2ccccc21
InChIKey: ONNOFKFOZAJDHT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.46, ALogP 4.5, HBA 2, HBD 2, PSA 49.33, QED 0.7
Compound (SMILES): c1ccc2c(c1)CCc1ccccc1N2C1CN2CCC1CC2
InChIKey: JCBQCKFFSPGEDY-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 13247.1 nM (pChEMBL 4.880000114440918)
Descriptors: MW 304.44, ALogP 4.02, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): N[C@@H](c1cccc(C(F)(F)F)c1)[C@@H]1CCN1C(c1ccccc1)c1ccccc1
InChIKey: GAEAFMJGLPCGOT-VXKWHMMOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at human opioid receptor delta 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.8 nM
Measurement: Ki = 10960 nM (pChEMBL 4.960000038146973)
Descriptors: MW 396.46, ALogP 5.57, HBA 2, HBD 1, PSA 29.26, QED 0.61
Compound (SMILES): COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
InChIKey: GNRIZKKCNOBBMO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 410.47, ALogP 5.09, HBA 6, HBD 3, PSA 100.13, QED 0.4
Compound (SMILES): Cc1cc(OCC(=O)O)cc(C)c1Cc1ccc(O)c(C(C)C)c1
InChIKey: QNAZTOHXCZPOSA-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Affinity On-target Cellular interaction: (Reporter gene assay (HEK293T cells)) EUB0000585a THRA
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 328.41, ALogP 4.19, HBA 3, HBD 2, PSA 66.76, QED 0.83
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)CCCC2(C)C
InChIKey: CMBRTFQBQGEDHH-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Ability to activate gene expression at Retinoic acid receptor RXR-gamma was evaluated in a cotransfection assay.
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 320.43, ALogP 5.37, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): c1ccc(COC[C@@H]2CC[C@H](c3c[nH]cn3)O2)cc1
InChIKey: RETVAMKTDRMQFH-DZGCQCFKSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in human SK-N-MC cells by CRE-beta galactosidase reporter gene assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 258.32, ALogP 2.85, HBA 3, HBD 1, PSA 47.14, QED 0.9
Compound (SMILES): CCCN(C/C=C/I)C1CCc2ccc(O)cc2C1
InChIKey: RTMIJLQPWFKAFE-FPYGCLRLSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Tested for the inhibitory activity against sigma receptor rat cerebellar
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 371.26, ALogP 3.91, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2
InChIKey: XNAPXGWQBFMCAZ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Ability to activate gene expression at Retinoic acid receptor RXR-gamma was evaluated in a cotransfection assay.
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 320.43, ALogP 5.37, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CC(=O)/C(=C/c3ccc(Cl)c(Cl)c3)C1C2
InChIKey: SSPWSCFMVXPMNL-RQZCQDPDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of radioligand [3H]DAMGO binding to rat brain mu receptor
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 402.32, ALogP 5.09, HBA 3, HBD 1, PSA 40.54, QED 0.71
Compound (SMILES): CN(C)CCC=C1c2ccccc2C(C)(C)c2ccccc21
InChIKey: GWWLWDURRGNSRS-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 291.44, ALogP 4.71, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): NCC#Cc1ccccc1
InChIKey: DEHHYUARFKIUDI-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Bos taurus
UniProt: P15101
Assay: Compound was determined for the kinetic constant against Dopamine beta hydroxylase purified from beef adrenals, inhibitory constant (Ki)
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 131.18, ALogP 1, HBA 1, HBD 1, PSA 26.02, QED 0.52
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)C(N)=O
InChIKey: HMHYXLVEFVGOPM-QKUYTOGTSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of ([125I]His3-MePhe7)-NKB from NK3 receptor (unknown origin) expressed in CHO cells by scintillation counter
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 841.99, ALogP -0.02, HBA 10, HBD 8, PSA 283.5, QED 0.06
Compound (SMILES): CC[C@@H](Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: YSFRXMSOTXOZQZ-HNNXBMFYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: In vitro effective concentration for agonist activity on rat Peroxisome proliferator activated receptor alpha-Gal4 chimeric receptor in transfected CHO-K1 cells
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 409.4, ALogP 4.3, HBA 3, HBD 2, PSA 75.63, QED 0.68
Compound (SMILES): CCSC(=N)N
InChIKey: VFIZBHJTOHUOEK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 104.18, ALogP 0.63, HBA 2, HBD 2, PSA 49.87, QED 0.38
Compound (SMILES): O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1
InChIKey: OLNTVTPDXPETLC-XPWALMASSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 409.43, ALogP 4.89, HBA 3, HBD 2, PSA 60.77, QED 0.57
Compound (SMILES): CCSC(=N)Nc1ccc(C(F)(F)F)cc1
InChIKey: LCMOXIFARISMOH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 248.27, ALogP 3.81, HBA 2, HBD 2, PSA 35.88, QED 0.62
Compound (SMILES): NC(=O)c1cccnc1
InChIKey: DFPAKSUCGFBDDF-UHFFFAOYSA-N
Target: Putative silent information regulator 2 (SINGLE PROTEIN), Leishmania infantum
UniProt: A0A6L0XH39
Assay: Inhibition of Leishmania infantum SIR2RP1
Measurement: IC50 = 39400 nM (pChEMBL 4.409999847412109)
Descriptors: MW 122.13, ALogP 0.18, HBA 2, HBD 1, PSA 55.98, QED 0.58
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1
InChIKey: ISJSHQTWOHGCMM-NDEPHWFRSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of f10a
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 613.83, ALogP 4.53, HBA 6, HBD 3, PSA 145.89, QED 0.25
Compound (SMILES): CN1CCN(c2ccc(Nc3c4ccccc4nc4ccccc34)cc2)CC1
InChIKey: QZKGUNQLVFEEBA-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]rauwolscine from human ADRA2A expressed in S115 cells
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 368.48, ALogP 4.88, HBA 4, HBD 1, PSA 31.4, QED 0.52
Compound (SMILES): CCCNC(=N)NCCC[C@H](N)C(=O)O
InChIKey: AOMXURITGZJPKB-ZETCQYMHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 216.28, ALogP -0.3, HBA 3, HBD 5, PSA 111.23, QED 0.23
Compound (SMILES): CCN(CC)C(=S)[S-].[Na+]
InChIKey: IOEJYZSZYUROLN-UHFFFAOYSA-M
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of wild type recombinant human histone lysine methyltransferase G9a (913 to 1193 residues) expressed in Escherichia coli Rosetta BL21 DE3 PlysS using ARTKQTARKSTGGKA as substrate preincubated for 5 mins followed by substrate/SAM addition measured after 60 mins by MALDI-TOF MS analysis
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 149.28, ALogP 1.54, HBA 1, HBD 1, PSA 3.24, QED 0.47
Compound (SMILES): CC(=N)NCc1cccc(CN)c1
InChIKey: RODUKNYOEVZQPR-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of recombinant human nNOS assessed as reduction of L-[14C]arginine to L-[14C]citrulline conversion in presence of NADPH
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 177.25, ALogP 1.23, HBA 2, HBD 3, PSA 61.9, QED 0.48
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCC[C@H](C)C1
InChIKey: XWESKOHENXWEAX-JTQLQIEISA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 266.34, ALogP 2.57, HBA 4, HBD 0, PSA 55.45, QED 0.78
Compound (SMILES): O=C(O)CCCCCCNC1c2ccccc2CCc2ccccc21
InChIKey: ONNOFKFOZAJDHT-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.46, ALogP 4.5, HBA 2, HBD 2, PSA 49.33, QED 0.7
Compound (SMILES): c1ccc2c(c1)CCc1ccccc1N2C1CN2CCC1CC2
InChIKey: JCBQCKFFSPGEDY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 1835.9 nM (pChEMBL 5.739999771118164)
Descriptors: MW 304.44, ALogP 4.02, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
InChIKey: GNRIZKKCNOBBMO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 410.47, ALogP 5.09, HBA 6, HBD 3, PSA 100.13, QED 0.4
Compound (SMILES): Cc1cc(OCC(=O)O)cc(C)c1Cc1ccc(O)c(C(C)C)c1
InChIKey: QNAZTOHXCZPOSA-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Affinity On-target Cellular interaction: (Reporter gene assay (HEK293T cells)) EUB0000585a THRB
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 328.41, ALogP 4.19, HBA 3, HBD 2, PSA 66.76, QED 0.83
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)CCCC2(C)C
InChIKey: CMBRTFQBQGEDHH-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Ability to bind directly to Retinoic acid receptor RXR-alpha was evaluated in a competitive binding assay.
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 320.43, ALogP 5.37, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): CCCN(C/C=C/I)C1CCc2ccc(O)cc2C1
InChIKey: RTMIJLQPWFKAFE-FPYGCLRLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Tested for binding affinity against dopamine receptor D3 expressed in Sf9 cells.
Measurement: Ki = 0.99 nM (pChEMBL 9)
Descriptors: MW 371.26, ALogP 3.91, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2
InChIKey: XNAPXGWQBFMCAZ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Ability to bind directly to Retinoic acid receptor RXR-alpha was evaluated in a competitive binding assay.
Measurement: Kd = 1159 nM (pChEMBL 5.940000057220459)
Descriptors: MW 320.43, ALogP 5.37, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CC(=O)/C(=C/c3ccc(Cl)c(Cl)c3)C1C2
InChIKey: SSPWSCFMVXPMNL-RQZCQDPDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of radioligand [3H]DADLE binding to rat brain delta receptor
Measurement: Ki = 240.4 nM (pChEMBL 6.619999885559082)
Descriptors: MW 402.32, ALogP 5.09, HBA 3, HBD 1, PSA 40.54, QED 0.71
Compound (SMILES): CN(C)CCC=C1c2ccccc2C(C)(C)c2ccccc21
InChIKey: GWWLWDURRGNSRS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 291.44, ALogP 4.71, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): NCC#Cc1ccccc1
InChIKey: DEHHYUARFKIUDI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 131.18, ALogP 1, HBA 1, HBD 1, PSA 26.02, QED 0.52
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)C(N)=O
InChIKey: HMHYXLVEFVGOPM-QKUYTOGTSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]-NKA from NK2 receptor (unknown origin) expressed in CHO cells by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 841.99, ALogP -0.02, HBA 10, HBD 8, PSA 283.5, QED 0.06
Compound (SMILES): CC(=O)SCC1CCN(CC(=O)O)C1=O
InChIKey: ATGPLQUGVLBPLW-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Concentration required for 50% inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 231.27, ALogP 0.2, HBA 4, HBD 1, PSA 74.68, QED 0.75
Compound (SMILES): CC(=O)SCC1CCCN(CC(=O)O)C1=O
InChIKey: MUSPJYDOUOCCFO-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Concentration required for 50% inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 245.3, ALogP 0.59, HBA 4, HBD 1, PSA 74.68, QED 0.78
Compound (SMILES): O=C(O)c1ccc(O)c(C(=O)/C=C/c2cccc(OCc3ccc4ccccc4n3)c2)c1
InChIKey: WOOGNRDKJXUFCT-XYOKQWHBSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before LTD4 challenge
Measurement: IC50 = 609 nM (pChEMBL 6.210000038146973)
Descriptors: MW 425.44, ALogP 5.11, HBA 5, HBD 2, PSA 96.72, QED 0.32
Compound (SMILES): C/C=C(\NC(=O)CCCNC(=O)CC(C)C)C(=O)O
InChIKey: QQCGKUNUYOKQJT-WMZJFQQLSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 270.33, ALogP 1.03, HBA 3, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): C/C=C(\NC(=O)CC1CC1)C(=O)O
InChIKey: RSZGVXZPUJOGPM-UQCOIBPSSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 183.21, ALogP 0.89, HBA 2, HBD 2, PSA 66.4, QED 0.64
Compound (SMILES): C/C=C(\NC(=O)c1cccc(Cl)c1)C(=O)O
InChIKey: XNCXZRQKRGZDBE-MBXJOHMKSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 239.66, ALogP 2.06, HBA 2, HBD 2, PSA 66.4, QED 0.79
Compound (SMILES): C/C=C(\NC(=O)c1ccccc1Cl)C(=O)O
InChIKey: YHEDGIFKXKSRGG-MBXJOHMKSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 239.66, ALogP 2.06, HBA 2, HBD 2, PSA 66.4, QED 0.79
Compound (SMILES): O=C([O-])C[C@H](O)C[C@H](O)/C=C/C(=C(c1ccc(F)cc1)c1ccc(F)cc1)n1cnnn1.[Na+]
InChIKey: IOWVCRARDPNOED-OSWQSNKQSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Mus musculus
UniProt: Q01237
Assay: In vitro inhibitory activity against isolated enzyme HMG-CoA reductase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 442.42, ALogP 2.51, HBA 7, HBD 3, PSA 121.36, QED 0.44
Compound (SMILES): C/C=C(\NC(=O)CCCC1CCCCC1)C(=O)O
InChIKey: QYUGESGDZCNLES-OIXVIMQBSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 253.34, ALogP 2.84, HBA 2, HBD 2, PSA 66.4, QED 0.72
Compound (SMILES): C/C=C(\NC(=O)[C@H]1[C@H](C)[C@@H]1C)C(=O)O
InChIKey: TVLRRKHAPPVNBS-VDBIZREXSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 197.23, ALogP 0.99, HBA 2, HBD 2, PSA 66.4, QED 0.66
Compound (SMILES): C/C=C(\NC(=O)C1CC1(C)C)C(=O)O
InChIKey: NESNNVKHFUUNGQ-DAXSKMNVSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 197.23, ALogP 1.14, HBA 2, HBD 2, PSA 66.4, QED 0.67
Compound (SMILES): CN1c2c([nH]c(N)nc2=O)NCC1CCNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: KCPBTDJBDDCNQE-KZUDCZAMSA-N
Target: C-1-tetrahydrofolate synthase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P11586
Assay: Compound was tested for in vitro inhibition of 5,10-Methylene Tetrahydrofolate Cyclohydrolase, competitive against (+)-L-5,10-methenyltetrahydrofolate
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 473.49, ALogP 0.13, HBA 9, HBD 7, PSA 202.77, QED 0.25
Compound (SMILES): CC(=O)SCC1CCCN(C(C)C(=O)O)C1=O
InChIKey: JJUABRZMMRMUNU-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Concentration required for 50% inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 259.33, ALogP 0.98, HBA 4, HBD 1, PSA 74.68, QED 0.81
Compound (SMILES): CC(=O)SCC1CCCN(C(C(=O)O)c2ccccc2)C1=O
InChIKey: MTJIVKJTNIDUPQ-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Concentration required for 50% inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 321.4, ALogP 2.33, HBA 4, HBD 1, PSA 74.68, QED 0.9
Compound (SMILES): COc1ccc2cc3n(c(=O)c2c1OC)CCc1cc2c(cc1-3)OCO2
InChIKey: ZHYQCBCBTQWPLC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate measured for 1 min by Ellman's method
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 351.36, ALogP 2.97, HBA 6, HBD 0, PSA 58.92, QED 0.71
Compound (SMILES): CCCC(C(=O)O)N1CCCC(CSC(C)=O)C1=O
InChIKey: RBNFVCNVJJKGEX-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Concentration required for 50% inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 287.38, ALogP 1.76, HBA 4, HBD 1, PSA 74.68, QED 0.81
Compound (SMILES): O=C(O)CN1CCC(CS)C1=O
InChIKey: VXCDQCASTSHRNW-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Concentration required for 50% inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 189.24, ALogP -0.15, HBA 3, HBD 2, PSA 57.61, QED 0.61
Compound (SMILES): Cc1nccn1-c1ccc(OCCNCC(O)COc2ccc(NS(C)(=O)=O)cc2)cc1.O=P(O)(O)O
InChIKey: GNXHYRUEKAHDEB-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro Beta-1 adrenergic receptor affinity in partially purified membrane fractions from canine cardiac tissue using [SH]dihydroalprenolol (4.5 nM)
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 460.56, ALogP 1.96, HBA 8, HBD 3, PSA 114.71, QED 0.35
Compound (SMILES): O=C(O)c1ccc(O)c(C(=O)/C=C/c2ccc(OCc3ccc4ccccc4n3)cc2)c1
InChIKey: POSBEAIEWFUXQK-NTUHNPAUSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before LTD4 challenge
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 425.44, ALogP 5.11, HBA 5, HBD 2, PSA 96.72, QED 0.32
Compound (SMILES): C/C=C(\NC(=O)C1CC1(CC)CC)C(=O)O
InChIKey: AKZXZWGQZMFERG-WTKPLQERSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 225.29, ALogP 1.92, HBA 2, HBD 2, PSA 66.4, QED 0.7
Compound (SMILES): CC1(C)CC1C(=O)N/C(=C\CCCCCO)C(=O)O
InChIKey: BZPUQTCLLRKTMF-XFFZJAGNSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 269.34, ALogP 1.67, HBA 3, HBD 3, PSA 86.63, QED 0.46
Compound (SMILES): CC1(C)CC1C(=O)N/C(=C\CCCCC(=O)O)C(=O)O
InChIKey: CUFUWAFSUDBWIP-POHAHGRESA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 283.32, ALogP 1.76, HBA 3, HBD 3, PSA 103.7, QED 0.46
Compound (SMILES): C/C=C(\NC(=O)C1CC1(C)C(C)C)C(=O)O
InChIKey: KKCBZCHLCHUXCW-UITAMQMPSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 225.29, ALogP 1.77, HBA 2, HBD 2, PSA 66.4, QED 0.72
Compound (SMILES): O=C(O)c1cc(Cl)cc(C(=O)/C=C/c2cccc(OCc3ccc4ccccc4n3)c2)c1O
InChIKey: UKKDVBPLHLWOJP-DHZHZOJOSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before LTD4 challenge
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 459.89, ALogP 5.77, HBA 5, HBD 2, PSA 96.72, QED 0.27
Compound (SMILES): CC(C)/C=C(\NC(=O)C1CC1(C)C)C(=O)O
InChIKey: HCKBZDSJLBNPGN-UITAMQMPSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 225.29, ALogP 1.77, HBA 2, HBD 2, PSA 66.4, QED 0.72
Compound (SMILES): CCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O
InChIKey: FXENFQRQJUHCSD-TWGQIWQCSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 225.29, ALogP 1.92, HBA 2, HBD 2, PSA 66.4, QED 0.7
Compound (SMILES): Cc1nccn1-c1ccc(OCCNCC(O)COc2ccc(N(C)S(C)(=O)=O)cc2)cc1
InChIKey: UMGITWPLWLKFLA-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro Beta-1 adrenergic receptor affinity in partially purified membrane fractions from canine cardiac tissue using [SH]dihydroalprenolol (4.5 nM)
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 474.58, ALogP 1.98, HBA 8, HBD 2, PSA 105.92, QED 0.39
Compound (SMILES): C/C=C(\NC(=O)CCCCCNC(=O)CC)C(=O)O
InChIKey: WXXDOPRIDRMMLF-KMKOMSMNSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 270.33, ALogP 1.18, HBA 3, HBD 3, PSA 95.5, QED 0.43
Compound (SMILES): C/C=C(\NC(=O)C1CC12CC2)C(=O)O
InChIKey: JPGNILFVKSJVGF-UQCOIBPSSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 195.22, ALogP 0.89, HBA 2, HBD 2, PSA 66.4, QED 0.66
Compound (SMILES): C/C=C(\NC(=O)[C@@H]1C[C@H]1c1ccccc1)C(=O)O
InChIKey: FDOSKZGFRCHEDJ-SWWWFHKOSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 245.28, ALogP 1.89, HBA 2, HBD 2, PSA 66.4, QED 0.8
Compound (SMILES): C/C=C(\NC(=O)[C@@H]1C[C@H]1C(C)(C)C)C(=O)O
InChIKey: USHMRXSEAKPEMH-HJWAFEIUSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 225.29, ALogP 1.77, HBA 2, HBD 2, PSA 66.4, QED 0.72
Compound (SMILES): CCC/C(CC1CCc2c(cccc2OCC(=O)O)C1)=N\OC(c1ccccc1)c1cccnc1
InChIKey: UWMJAVLCXSPSNK-QCKNELIISA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against Thromboxane A2 synthase in human platelet microsome
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 472.59, ALogP 6, HBA 5, HBD 1, PSA 81.01, QED 0.27
Compound (SMILES): CC1(C)CC1C(=O)N/C(=C\CCCC(=O)O)C(=O)O
InChIKey: VMCWGBHXJCEMFF-UITAMQMPSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 269.3, ALogP 1.37, HBA 3, HBD 3, PSA 103.7, QED 0.48
Compound (SMILES): O=C(O)COc1cccc2c1CCCC2CCO/N=C(\c1ccccc1)c1cccnc1
InChIKey: HZJWMQYWOBONQF-BYCLXTJYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against Thromboxane A2 synthase in human platelet microsome
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 430.5, ALogP 4.82, HBA 5, HBD 1, PSA 81.01, QED 0.3
Compound (SMILES): CC1(C)CC1C(=O)N/C(=C\CCCCCNCP(=O)(O)O)C(=O)O
InChIKey: NVFBSLHUZUCUQL-GHXNOFRVSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 362.36, ALogP 1.4, HBA 4, HBD 5, PSA 135.96, QED 0.21
Compound (SMILES): C/C=C(\NC(=O)CCCCCCCCCCC)C(=O)O
InChIKey: IIHNSGIVCOSZJA-CPSFFCFKSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 283.41, ALogP 4.01, HBA 2, HBD 2, PSA 66.4, QED 0.42
Compound (SMILES): C/C=C(\NC(=O)CCCCCCCCCC)C(=O)O
InChIKey: OJHWLPCNBDGLNY-PQMHYQBVSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 269.38, ALogP 3.62, HBA 2, HBD 2, PSA 66.4, QED 0.44
Compound (SMILES): CC(C)(C)C/C=C(\NC(=O)C1CC1(C)C)C(=O)O
InChIKey: KAECJCXPSKTRGQ-POHAHGRESA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 253.34, ALogP 2.55, HBA 2, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): C/C=C(\NC(=O)C1CC1)C(=O)O
InChIKey: GUKYSTRKIHDFKP-KXFIGUGUSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 169.18, ALogP 0.5, HBA 2, HBD 2, PSA 66.4, QED 0.6
Compound (SMILES): CC1(C)CC1C(=O)N/C(=C\CCCSCP(=O)([O-])O)C(=O)O.[Na+]
InChIKey: UMQQJCJCXOINRJ-WIMVAJRLSA-M
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 351.36, ALogP 1.77, HBA 4, HBD 4, PSA 123.93, QED 0.28
Compound (SMILES): CC1(C)CC1C(=O)N/C(=C\CCCCCCCN)C(=O)O
InChIKey: ZWGWBXZBMPQGAZ-LCYFTJDESA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 296.41, ALogP 2.42, HBA 3, HBD 3, PSA 92.42, QED 0.43
Compound (SMILES): CN(CCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O)CC(=O)O
InChIKey: ZBIISKDBQLYGPO-JYRVWZFOSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 340.42, ALogP 1.69, HBA 4, HBD 3, PSA 106.94, QED 0.39
Compound (SMILES): O=C(O)CC/C=C(\NC(=O)C1CC1)C(=O)O
InChIKey: LVNFBZHUWSSGPC-UQCOIBPSSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 227.22, ALogP 0.35, HBA 3, HBD 3, PSA 103.7, QED 0.57
Compound (SMILES): CC(C)CC(=O)N/C(=C\CCC(=O)O)C(=O)O
InChIKey: GGSPAUHFZIYFNI-YWEYNIOJSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 243.26, ALogP 0.98, HBA 3, HBD 3, PSA 103.7, QED 0.58
Compound (SMILES): CC1(C)CC1C(=O)N/C(=C\CCCCSc1ncccc1C(=O)O)C(=O)O
InChIKey: KXBBJEGOAWKPNB-ZSOIEALJSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 392.48, ALogP 3.17, HBA 5, HBD 3, PSA 116.59, QED 0.32
Compound (SMILES): CC1(C)CC1C(=O)N/C(=C\CCCCSc1ncccc1O)C(=O)O
InChIKey: JHEDEOKFVYJLEE-QPEQYQDCSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 364.47, ALogP 3.18, HBA 5, HBD 3, PSA 99.52, QED 0.35
Compound (SMILES): C#CCNCCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O
InChIKey: ICKACKBOLKXDEX-ZROIWOOFSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 306.41, ALogP 1.9, HBA 3, HBD 3, PSA 78.43, QED 0.33
Compound (SMILES): C=CCNCCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O
InChIKey: WOLKHSWVOLPNCE-ZROIWOOFSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 308.42, ALogP 2.45, HBA 3, HBD 3, PSA 78.43, QED 0.31
Compound (SMILES): CC1(C)CC1C(=O)N/C(=C\CC(F)(F)F)C(=O)O
InChIKey: FRVQEIQNZNJIGQ-CLTKARDFSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 265.23, ALogP 2.07, HBA 2, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): CC1(C)CC1C(=O)N/C(=C\CC1CCCCC1)C(=O)O
InChIKey: SXSHMTNDCWWKOW-LCYFTJDESA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 279.38, ALogP 3.09, HBA 2, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): CCCCC/C=C(\NC(=O)CC(C)C)C(=O)O
InChIKey: NUKVYDGJRBMPMW-FLIBITNWSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 241.33, ALogP 2.7, HBA 2, HBD 2, PSA 66.4, QED 0.51
Compound (SMILES): CC1(C)CC1C(=O)N/C(=C\CCCCCCCBr)C(=O)O
InChIKey: NJXHMALULPICRY-LCYFTJDESA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 360.29, ALogP 3.85, HBA 2, HBD 2, PSA 66.4, QED 0.35
Compound (SMILES): CN(CCCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O)CC(=O)O
InChIKey: DDVPHXDORQEQPV-ZROIWOOFSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 354.45, ALogP 2.08, HBA 4, HBD 3, PSA 106.94, QED 0.37
Compound (SMILES): CC1(C)CC1C(=O)N/C(=C\CCCCCNC=N)C(=O)O
InChIKey: RGWFTVYQNQFJEM-GHXNOFRVSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 295.38, ALogP 1.87, HBA 3, HBD 4, PSA 102.28, QED 0.21
Compound (SMILES): CC(C)CC/C=C(\NC(=O)C1CC1(C)C)C(=O)O
InChIKey: GWBLSCPBZYDXDC-XFFZJAGNSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 253.34, ALogP 2.55, HBA 2, HBD 2, PSA 66.4, QED 0.71
Compound (SMILES): CCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O
InChIKey: WIESNNVNXBYTFK-FLIBITNWSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 253.34, ALogP 2.7, HBA 2, HBD 2, PSA 66.4, QED 0.54
Compound (SMILES): C/C=C(\NC(=O)CC(C)CCCC(C)C)C(=O)O
InChIKey: JPKDLNFQMODFHC-XGICHPGQSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 255.36, ALogP 2.94, HBA 2, HBD 2, PSA 66.4, QED 0.66
Compound (SMILES): C/C=C(\NC(=O)CC(C)CC(C)(C)C)C(=O)O
InChIKey: YWFULJGZDXBCCV-POHAHGRESA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 241.33, ALogP 2.55, HBA 2, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): CC1(C)CC1C(=O)N/C(=C\CCCCCSCC(N)C(=O)O)C(=O)O
InChIKey: GAQSLBQKUQZNCJ-QPEQYQDCSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 372.49, ALogP 1.82, HBA 5, HBD 4, PSA 129.72, QED 0.3
Compound (SMILES): CC1(C)CC1C(=O)N/C(=C\CCCCCSCC(N)=O)C(=O)O
InChIKey: GMTIJFPBZMNNII-GHXNOFRVSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 342.46, ALogP 1.9, HBA 4, HBD 3, PSA 109.49, QED 0.39
Compound (SMILES): C/C=C(\NC(=O)[C@@H]1C[C@H]1CC)C(=O)O
InChIKey: XHZJVOBDWMCKNE-DVVPMBOOSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 197.23, ALogP 1.14, HBA 2, HBD 2, PSA 66.4, QED 0.66
Compound (SMILES): O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1
InChIKey: SHZKQBHERIJWAO-AATRIKPKSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against Thromboxane A2 synthase in human platelet microsome
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 228.25, ALogP 2.03, HBA 3, HBD 1, PSA 55.12, QED 0.81
Compound (SMILES): CC(NCCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O)P(=O)(O)O
InChIKey: JGWBZZGFKONACH-JYRVWZFOSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 376.39, ALogP 1.79, HBA 4, HBD 5, PSA 135.96, QED 0.21
Compound (SMILES): C/C=C(\NC(=O)CCCCCCCC)C(=O)O
InChIKey: VUAOXPKYIYYINY-WCIBSUBMSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 241.33, ALogP 2.84, HBA 2, HBD 2, PSA 66.4, QED 0.48
Compound (SMILES): C/C=C(\NC(=O)CCCC(=O)OCC)C(=O)O
InChIKey: JGWVAAHITBTEGJ-BAQGIRSFSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 243.26, ALogP 0.82, HBA 4, HBD 2, PSA 92.7, QED 0.51
Compound (SMILES): C/C=C(\NC(=O)C1CCC1)C(=O)O
InChIKey: ROPCBTFYZAIVAK-UQCOIBPSSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 183.21, ALogP 0.89, HBA 2, HBD 2, PSA 66.4, QED 0.64
Compound (SMILES): C/C=C(\NC(=O)CC(C)CC)C(=O)O
InChIKey: ADPBQBFOYLFHLS-YVMONPNESA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 199.25, ALogP 1.53, HBA 2, HBD 2, PSA 66.4, QED 0.66
Compound (SMILES): CC1(C)CC1C(=O)N/C(=C\CCCSc1ncccc1O)C(=O)O
InChIKey: OYQQOAPDCGGIRP-SDQBBNPISA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 350.44, ALogP 2.79, HBA 5, HBD 3, PSA 99.52, QED 0.38
Compound (SMILES): CC1(C)CC1C(=O)N/C(=C\CCCSCC(N)C(=O)O)C(=O)O
InChIKey: XQJUAFPRJBEZFD-WZUFQYTHSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 344.43, ALogP 1.04, HBA 5, HBD 4, PSA 129.72, QED 0.34
Compound (SMILES): COC(=O)CSCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O
InChIKey: XLLNBEIVAHTUJZ-WDZFZDKYSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 329.42, ALogP 1.8, HBA 5, HBD 2, PSA 92.7, QED 0.38
Compound (SMILES): CC1(C)CC1C(=O)N/C(=C\CCCCCNC1=NCCN1)C(=O)O
InChIKey: BDWYQZVRGFRMRG-QPEQYQDCSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 336.44, ALogP 1.23, HBA 5, HBD 4, PSA 102.82, QED 0.37
Compound (SMILES): CCN(CC)CCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O
InChIKey: YPHMXSFPUZZFGO-PTNGSMBKSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 324.47, ALogP 3.02, HBA 3, HBD 2, PSA 69.64, QED 0.45
Compound (SMILES): C/C=C(\NC(=O)c1ccccc1)C(=O)O
InChIKey: HTZJMFWSBMTOHG-MBXJOHMKSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 205.21, ALogP 1.4, HBA 2, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): C=CCCCCCCCCC(=O)N/C(=C\C)C(=O)O
InChIKey: IFUGCYDZKNKFDU-PQMHYQBVSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 267.37, ALogP 3.4, HBA 2, HBD 2, PSA 66.4, QED 0.34
Compound (SMILES): C/C=C(\NC(=O)C1CC(C)(C)C1)C(=O)O
InChIKey: LBPKISKVVBVUHQ-YWEYNIOJSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 211.26, ALogP 1.53, HBA 2, HBD 2, PSA 66.4, QED 0.7