lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)NCCn1cc(CCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cc/c(=N/OCc4ccccc4)[nH]c3=O)[C@H](O)[C@@H]2O)nn1
InChIKey: RYWQVZLIGJOUIY-JMJGKCIBSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 cells using [3H]inositol as substrate assessed as [3H]inositol phosphate formation after 30 mins by liquid scintillation counting analysis
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 769.49, ALogP -0.83, HBA 18, HBD 7, PSA 317.7, QED 0.06
Compound (SMILES): O=C(NCc1cccc([N+](=O)[O-])c1)NCc1ccccc1[N+](=O)[O-]
InChIKey: BNIHWMZTHNKPLL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Competitive inhibition of human recombinant PTP1B using IR5 as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 7880 nM (pChEMBL 5.099999904632568)
Descriptors: MW 330.3, ALogP 2.5, HBA 5, HBD 2, PSA 127.41, QED 0.62
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1cc(-c2ccccc2)n(-c2ccc(Cl)cc2)c1-c1ccccc1
InChIKey: ZTQYUBZLFPVFND-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDMX-p53 interaction (unknown origin) by ELISA
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 483.98, ALogP 5.38, HBA 4, HBD 2, PSA 63.13, QED 0.23
Compound (SMILES): COc1ccc(-n2c(-c3ccccc3)cc(C=C3C(=O)NC(=O)NC3=O)c2-c2ccccc2)cc1
InChIKey: IKIAAOILSOOQDQ-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDMX-p53 interaction (unknown origin) by ELISA
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 463.49, ALogP 4.57, HBA 5, HBD 2, PSA 89.43, QED 0.34
Compound (SMILES): N#Cc1ccc(-n2c(-c3ccccc3)cc(C=C3C(=O)NC(=O)NC3=O)c2-c2ccccc2)cc1
InChIKey: VBDRGMQQVOPQOC-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDMX-p53 interaction (unknown origin) by ELISA
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 458.48, ALogP 4.43, HBA 5, HBD 2, PSA 103.99, QED 0.35
Compound (SMILES): N#Cc1ccc(-n2c(-c3ccccc3)cc(C=C3C(=O)NC(=S)NC3=O)c2-c2ccccc2)cc1
InChIKey: PCMBDJSSGNXABW-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDMX-p53 interaction (unknown origin) by ELISA
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 474.55, ALogP 4.6, HBA 5, HBD 2, PSA 86.92, QED 0.26
Compound (SMILES): O=C1NC(=O)C(=Cc2cc(-c3ccccc3)n(-c3ccc([N+](=O)[O-])cc3)c2-c2ccccc2)C(=O)N1
InChIKey: CIZKJZBRRSGRND-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDMX-p53 interaction (unknown origin) by ELISA
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 478.46, ALogP 4.47, HBA 6, HBD 2, PSA 123.34, QED 0.19
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1cc(-c2ccccc2)n(-c2ccc([N+](=O)[O-])cc2)c1-c1ccccc1
InChIKey: AUKHLGHUBGRGON-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDMX-p53 interaction (unknown origin) by ELISA
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 494.53, ALogP 4.63, HBA 6, HBD 2, PSA 106.27, QED 0.14
Compound (SMILES): COC(=O)C(=Cc1cc(-c2ccccc2)n(-c2ccc(Cl)cc2)c1-c1ccccc1)C(=O)OC
InChIKey: QNTUWSJXIMUIPR-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDMX-p53 interaction (unknown origin) by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 471.94, ALogP 6.19, HBA 5, HBD 0, PSA 57.53, QED 0.15
Compound (SMILES): OCC(=Cc1cc(-c2ccccc2)n(-c2ccc(Cl)cc2)c1-c1ccccc1)CO
InChIKey: UIPOVVFRSFCIBD-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDMX-p53 interaction (unknown origin) by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 415.92, ALogP 5.83, HBA 3, HBD 2, PSA 45.39, QED 0.42
Compound (SMILES): NC(=O)C(=Cc1cc(-c2ccccc2)n(-c2ccc(Cl)cc2)c1-c1ccccc1)C(N)=O
InChIKey: SHFRBDVPAFBERX-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDMX-p53 interaction (unknown origin) by ELISA
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 441.92, ALogP 4.82, HBA 3, HBD 2, PSA 91.11, QED 0.25
Compound (SMILES): CNC(=O)C(=Cc1cc(-c2ccccc2)n(-c2ccc(Cl)cc2)c1-c1ccccc1)C(=O)NC
InChIKey: IPYGYLYNQIFDNU-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDMX-p53 interaction (unknown origin) by ELISA
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 469.97, ALogP 5.34, HBA 3, HBD 2, PSA 63.13, QED 0.23
Compound (SMILES): O=C(NCCO)C(=Cc1cc(-c2ccccc2)n(-c2ccc(Cl)cc2)c1-c1ccccc1)C(=O)NCCO
InChIKey: JIDKDSSKUSAYSF-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDMX-p53 interaction (unknown origin) by ELISA
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 530.02, ALogP 4.07, HBA 5, HBD 4, PSA 103.59, QED 0.14
Compound (SMILES): O=C(O)/C=C/c1cc(-c2ccccc2)n(-c2ccc(Cl)cc2)c1-c1ccccc1
InChIKey: RYJUHLSYFSHUBK-LFIBNONCSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDMX-p53 interaction (unknown origin) by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 399.88, ALogP 6.56, HBA 2, HBD 1, PSA 42.23, QED 0.39
Compound (SMILES): CC1(C)COC(c2ccc(OCCCN3CCCCC3)cc2)=N1
InChIKey: VBUXZJLFLMHLLC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor expressed in CHO cells assessed as inhibition of [35S]-GTPgammaS binding by liquid scintillation counting
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 316.45, ALogP 3.5, HBA 4, HBD 0, PSA 34.06, QED 0.75
Compound (SMILES): CC1(C)COC(c2ccc(O[C@H]3C[C@H](N4CCCCC4)C3)cc2)=N1
InChIKey: LFMUZUGUELETHC-SAABIXHNSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor expressed in CHO cells assessed as inhibition of [35S]-GTPgammaS binding by liquid scintillation counting
Measurement: EC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 328.46, ALogP 3.64, HBA 4, HBD 0, PSA 34.06, QED 0.85
Compound (SMILES): c1cc(C2=NC3(CCCCC3)CO2)ccc1OCCCN1CCCCC1
InChIKey: KFBRHFYLJBVFGK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor expressed in CHO cells assessed as inhibition of [35S]-GTPgammaS binding by liquid scintillation counting
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 356.51, ALogP 4.42, HBA 4, HBD 0, PSA 34.06, QED 0.71
Compound (SMILES): c1cc(C2=NC3(CCCCC3)CO2)ccc1O[C@H]1C[C@H](N2CCCCC2)C1
InChIKey: PTNZQYZEFFGEON-XUTJKUGGSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor expressed in CHO cells assessed as inhibition of [35S]-GTPgammaS binding by liquid scintillation counting
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 368.52, ALogP 4.56, HBA 4, HBD 0, PSA 34.06, QED 0.78
Compound (SMILES): c1cc(C2=NC3(CCCCC3)CO2)ccc1O[C@H]1C[C@@H](N2CCCCC2)C1
InChIKey: PTNZQYZEFFGEON-TYKWCNGQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor expressed in CHO cells assessed as inhibition of [35S]-GTPgammaS binding by liquid scintillation counting
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 368.52, ALogP 4.56, HBA 4, HBD 0, PSA 34.06, QED 0.78
Compound (SMILES): c1cc(-c2nc(CN3CCCCC3)co2)ccc1OCCCN1CCCCC1
InChIKey: YYPOEZFZFUOKGL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor expressed in CHO cells assessed as inhibition of [35S]-GTPgammaS binding by liquid scintillation counting
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 383.54, ALogP 4.58, HBA 5, HBD 0, PSA 41.74, QED 0.62
Compound (SMILES): c1cc(-c2nc(CN3CCCCC3)co2)ccc1O[C@H]1C[C@H](N2CCCCC2)C1
InChIKey: YYTUUMMLIAARDY-AFARHQOCSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor expressed in CHO cells assessed as inhibition of [35S]-GTPgammaS binding by liquid scintillation counting
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 395.55, ALogP 4.72, HBA 5, HBD 0, PSA 41.74, QED 0.71
Compound (SMILES): COC(=O)c1oc(-c2ccc(O[C@H]3C[C@H](N4CCCCC4)C3)cc2)nc1C
InChIKey: HLHCBXACXOAEIP-SAABIXHNSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor expressed in CHO cells assessed as inhibition of [35S]-GTPgammaS binding by liquid scintillation counting
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 370.45, ALogP 3.83, HBA 6, HBD 0, PSA 64.8, QED 0.75
Compound (SMILES): COc1cccc(/C=C/c2ccc(OC)cc2OC)c1
InChIKey: ZMRKJULMXIOLJI-BQYQJAHWSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in Escherichia coli assessed as changes in ethoxyresorufin O-deethylation activity after 3 mins by spectrofluorometer analysis
Measurement: IC50 = 903 nM (pChEMBL 6.039999961853027)
Descriptors: MW 270.33, ALogP 3.88, HBA 3, HBD 0, PSA 27.69, QED 0.77
Compound (SMILES): COc1ccc(OC)c(/C=C/c2ccc(OC)cc2OC)c1
InChIKey: CGXNGPNYZHFKKZ-AATRIKPKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in Escherichia coli assessed as changes in ethoxyresorufin O-deethylation activity after 3 mins by spectrofluorometer analysis
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 300.35, ALogP 3.89, HBA 4, HBD 0, PSA 36.92, QED 0.76
Compound (SMILES): COc1ccc(/C=C/c2ccc(OC)cc2OC)c(OC)c1
InChIKey: ZJNSWWZMUSVXEE-AATRIKPKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in Escherichia coli assessed as changes in ethoxyresorufin O-deethylation activity after 3 mins by spectrofluorometer analysis
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 300.35, ALogP 3.89, HBA 4, HBD 0, PSA 36.92, QED 0.76
Compound (SMILES): COc1ccc(/C=C/c2cccc(OC)c2OC)c(OC)c1
InChIKey: NHISCQWITMLYLN-CMDGGOBGSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in Escherichia coli assessed as changes in ethoxyresorufin O-deethylation activity after 3 mins by spectrofluorometer analysis
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 300.35, ALogP 3.89, HBA 4, HBD 0, PSA 36.92, QED 0.76
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)c(OC)c(OC)c2)c(OC)c1
InChIKey: MIGZPDXSSYXRKK-VOTSOKGWSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in Escherichia coli assessed as changes in ethoxyresorufin O-deethylation activity after 3 mins by spectrofluorometer analysis
Measurement: IC50 = 4690 nM (pChEMBL 5.329999923706055)
Descriptors: MW 330.38, ALogP 3.9, HBA 5, HBD 0, PSA 46.15, QED 0.72
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)c(OC)cc2OC)c(OC)c1
InChIKey: ANFYUMALROLFEQ-VOTSOKGWSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in Escherichia coli assessed as changes in ethoxyresorufin O-deethylation activity after 3 mins by spectrofluorometer analysis
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 330.38, ALogP 3.9, HBA 5, HBD 0, PSA 46.15, QED 0.72
Compound (SMILES): COc1ccc(/C=C/c2c(OC)cc(OC)cc2OC)c(OC)c1
InChIKey: NAQNOQDDHDVJDK-VQHVLOKHSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in Escherichia coli assessed as changes in ethoxyresorufin O-deethylation activity after 3 mins by spectrofluorometer analysis
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 330.38, ALogP 3.9, HBA 5, HBD 0, PSA 46.15, QED 0.72
Compound (SMILES): COc1ccc(/C=C/c2c(OC)ccc(OC)c2OC)c(OC)c1
InChIKey: ICYLAFWPNFMVMB-VQHVLOKHSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in Escherichia coli assessed as changes in ethoxyresorufin O-deethylation activity after 3 mins by spectrofluorometer analysis
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 330.38, ALogP 3.9, HBA 5, HBD 0, PSA 46.15, QED 0.72
Compound (SMILES): O=C1C2(CCCC13CC3c1ccc(F)cc1)CC2c1ccc(F)cc1
InChIKey: JCDLEAKSDWPKHB-UHFFFAOYSA-N
Target: DNA ligase (SINGLE PROTEIN), Enterobacteria phage T4
UniProt: P00970
Assay: Inhibition of nick joining activity of ATP-dependent bacteriophage T4 DNA ligase using [gamma32P]ATP-labeled nicked 40 bp DNA as substrate
Measurement: IC50 = 33400 nM (pChEMBL 4.480000019073486)
Descriptors: MW 338.4, ALogP 5.37, HBA 1, HBD 0, PSA 17.07, QED 0.72
Compound (SMILES): O=C1C2(CCCC13CC3c1ccc(Cl)cc1)CC2c1ccc(Cl)cc1
InChIKey: IJLAVLPQDXPNGS-UHFFFAOYSA-N
Target: DNA ligase (SINGLE PROTEIN), Enterobacteria phage T4
UniProt: P00970
Assay: Inhibition of nick joining activity of ATP-dependent bacteriophage T4 DNA ligase using [gamma32P]ATP-labeled nicked 40 bp DNA as substrate
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 371.31, ALogP 6.39, HBA 1, HBD 0, PSA 17.07, QED 0.6
Compound (SMILES): O=C1C2(CCCC13CC3c1ccc(Br)cc1)CC2c1ccc(Br)cc1
InChIKey: CBKOWWYSFWJLEV-UHFFFAOYSA-N
Target: DNA ligase (SINGLE PROTEIN), Enterobacteria phage T4
UniProt: P00970
Assay: Inhibition of nick joining activity of ATP-dependent bacteriophage T4 DNA ligase using [gamma32P]ATP-labeled nicked 40 bp DNA as substrate
Measurement: IC50 = 70200 nM (pChEMBL 4.150000095367432)
Descriptors: MW 460.21, ALogP 6.61, HBA 1, HBD 0, PSA 17.07, QED 0.49
Compound (SMILES): CCC(CC)C(=O)N1C[C@@H](N)[C@@H](C(=O)O)C1
InChIKey: QUNRCMDAJDSMHO-DTWKUNHWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 22029.26 nM (pChEMBL 4.659999847412109)
Descriptors: MW 228.29, ALogP 0.29, HBA 3, HBD 2, PSA 83.63, QED 0.72
Compound (SMILES): CCN(CC)C(=O)N1C[C@@H](N)[C@@H](C(=O)O)C1
InChIKey: OFFZJNNHEYMLGF-JGVFFNPUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 25003.45 nM (pChEMBL 4.599999904632568)
Descriptors: MW 229.28, ALogP -0.21, HBA 3, HBD 2, PSA 86.87, QED 0.7
Compound (SMILES): CCCN(CCC)C(=O)N1C[C@@H](N)[C@@H](C(=O)O)C1
InChIKey: NDPDHIAURPITPI-VHSXEESVSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 32062.69 nM (pChEMBL 4.489999771118164)
Descriptors: MW 257.33, ALogP 0.57, HBA 3, HBD 2, PSA 86.87, QED 0.75
Compound (SMILES): CCN(C(=O)N1C[C@@H](N)[C@@H](C(=O)O)C1)C(C)C
InChIKey: AKRSNNDSRNCUEU-DTWKUNHWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 1059.25 nM (pChEMBL 5.96999979019165)
Descriptors: MW 243.31, ALogP 0.18, HBA 3, HBD 2, PSA 86.87, QED 0.74
Compound (SMILES): CC(C)N(C(=O)N1C[C@@H](N)[C@@H](C(=O)O)C1)C(C)C
InChIKey: CZTJOICKHOKDTE-VHSXEESVSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 4008.67 nM (pChEMBL 5.400000095367432)
Descriptors: MW 257.33, ALogP 0.57, HBA 3, HBD 2, PSA 86.87, QED 0.77
Compound (SMILES): CC(C)N(CCO)C(=O)N1C[C@@H](N)[C@@H](C(=O)O)C1
InChIKey: XFBBEYLGPGBWCF-DTWKUNHWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 21037.78 nM (pChEMBL 4.679999828338623)
Descriptors: MW 259.31, ALogP -0.85, HBA 4, HBD 3, PSA 107.1, QED 0.61
Compound (SMILES): CC(C)N(CCCC(=O)O)C(=O)N1C[C@@H](N)[C@@H](C(=O)O)C1
InChIKey: JUAYSCHGXJCZSP-VHSXEESVSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 19010.78 nM (pChEMBL 4.71999979019165)
Descriptors: MW 301.34, ALogP 0.03, HBA 4, HBD 3, PSA 124.17, QED 0.64
Compound (SMILES): CC(C)N(CCN)C(=O)N1C[C@@H](N)[C@@H](C(=O)O)C1
InChIKey: GTDLKQUQGKJYKE-DTWKUNHWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 46025.66 nM (pChEMBL 4.340000152587891)
Descriptors: MW 258.32, ALogP -0.88, HBA 4, HBD 3, PSA 112.89, QED 0.61
Compound (SMILES): CCN(C(=O)N1C[C@H](C(=O)O)[C@H](NC(=N)N)C1)C(C)C
InChIKey: SCAVHYYAVOPFKI-DTWKUNHWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 13001.7 nM (pChEMBL 4.889999866485596)
Descriptors: MW 285.35, ALogP -0.3, HBA 3, HBD 4, PSA 122.75, QED 0.42
Compound (SMILES): CCN(C(=O)N1C[C@H](N)[C@H](C(=O)O)[C@@H]1CNC(C)=O)C(C)C
InChIKey: JBKVLWJMPUZUCI-SRVKXCTJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 7516.23 nM (pChEMBL 5.119999885559082)
Descriptors: MW 314.39, ALogP -0.31, HBA 4, HBD 3, PSA 115.97, QED 0.64
Compound (SMILES): CCC(=O)NC[C@H]1[C@@H](C(=O)O)[C@@H](N)CN1C(=O)N(CC)C(C)C
InChIKey: ZTZVWOVEXQYKFM-GVXVVHGQSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 16032.45 nM (pChEMBL 4.789999961853027)
Descriptors: MW 328.41, ALogP 0.08, HBA 4, HBD 3, PSA 115.97, QED 0.64
Compound (SMILES): C=CC(=O)NC[C@H]1[C@@H](C(=O)O)[C@@H](N)CN1C(=O)N(CC)C(C)C
InChIKey: NTTIBKWOUCRKNY-GVXVVHGQSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 96161.23 nM (pChEMBL 4.019999980926514)
Descriptors: MW 326.4, ALogP -0.15, HBA 4, HBD 3, PSA 115.97, QED 0.59
Compound (SMILES): CCN(C(=O)N1C[C@H](N)[C@H](C(=O)O)[C@@H]1CNC(=O)C(F)(F)F)C(C)C
InChIKey: GMJVHVPBWHAYQO-GUBZILKMSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 280.54 nM (pChEMBL 6.550000190734863)
Descriptors: MW 368.36, ALogP 0.23, HBA 4, HBD 3, PSA 115.97, QED 0.64
Compound (SMILES): O=C(O)c1cccc(C(=O)N2CCC(N3CCCC3)CC2)c1
InChIKey: HUWOQMHHYBZBHT-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Antagonist activity at N-terminal His6-tagged L3MBTL1 (unknown origin) expressed in Escherichia coli BL21 Codon Plus RIL cells assessed as inhibition of L3MBTL1/biotinylated H4K20Me1 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 302.37, ALogP 2.09, HBA 3, HBD 1, PSA 60.85, QED 0.93
Compound (SMILES): CNC(=O)c1cccc(C(=O)N2CCC(N3CCCC3)CC2)c1
InChIKey: SOWVATSHDQTRGB-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Antagonist activity at N-terminal His6-tagged L3MBTL1 (unknown origin) expressed in Escherichia coli BL21 Codon Plus RIL cells assessed as inhibition of L3MBTL1/biotinylated H4K20Me1 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 315.42, ALogP 1.75, HBA 3, HBD 1, PSA 52.65, QED 0.92
Compound (SMILES): O=C(c1cccc(Br)c1)N1CCC(N2CCCCC2)CC1
InChIKey: SGNHHWYJSNDIJO-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Antagonist activity at N-terminal His6-tagged L3MBTL1 (unknown origin) expressed in Escherichia coli BL21 Codon Plus RIL cells assessed as inhibition of L3MBTL1/biotinylated H4K20Me1 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.29, ALogP 3.54, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CC1CCCN1C1CCN(C(=O)c2cccc(Br)c2)CC1
InChIKey: MNLJIFWBXIOWCU-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Antagonist activity at His-tagged L3MBTL3 (unknown origin) assessed as inhibition of L3MBTL3/biotinylated H4K20Me2 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.29, ALogP 3.54, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CN(C)C1CCN(C(=O)c2cccc(Br)c2)CC1
InChIKey: HAVOXMNDHBXLII-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Antagonist activity at His-tagged L3MBTL3 (unknown origin) assessed as inhibition of L3MBTL3/biotinylated H4K20Me2 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 311.22, ALogP 2.62, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): CNC1CCN(C(=O)c2cccc(Br)c2)CC1
InChIKey: YCILHTXBJHHQPN-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Antagonist activity at His-tagged L3MBTL3 (unknown origin) assessed as inhibition of L3MBTL3/biotinylated H4K20Me2 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 297.2, ALogP 2.27, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): O=C(c1cccc(Br)c1)N1CCC(N2CCC2)CC1
InChIKey: GCJYVGIYOVBYAP-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Antagonist activity at N-terminal His6-tagged L3MBTL1 (unknown origin) expressed in Escherichia coli BL21 Codon Plus RIL cells assessed as inhibition of L3MBTL1/biotinylated H4K20Me1 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 323.23, ALogP 2.76, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): C[N+]1(C2CCN(C(=O)c3cccc(Br)c3)CC2)CCCC1
InChIKey: AHBCBXCHPAFDOS-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Antagonist activity at His-tagged L3MBTL3 (unknown origin) assessed as inhibition of L3MBTL3/biotinylated H4K20Me2 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 352.3, ALogP 3.29, HBA 1, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): O=C(c1cccc(Br)c1)N1CCC(N2CC=CC2)CC1
InChIKey: DMTAZQLWSAVWLK-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Antagonist activity at His-tagged L3MBTL3 (unknown origin) assessed as inhibition of L3MBTL3/biotinylated H4K20Me2 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 335.25, ALogP 2.93, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): CN1CCCC1C1CCN(C(=O)c2cccc(Br)c2)CC1
InChIKey: NKIPRTCLKNFPJA-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Antagonist activity at N-terminal His6-tagged L3MBTL1 (unknown origin) expressed in Escherichia coli BL21 Codon Plus RIL cells assessed as inhibition of L3MBTL1/biotinylated H4K20Me1 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.29, ALogP 3.4, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): O=C(c1cccc(Br)c1)N1CCN(C2CCCC2)CC1
InChIKey: CMHLAFHDOZDURO-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Antagonist activity at His-tagged L3MBTL3 (unknown origin) assessed as inhibition of L3MBTL3/biotinylated H4K20Me2 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.26, ALogP 3.15, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): O=C(c1cccc(Br)c1)N1CCC(N2CCCC2)C1
InChIKey: WZTOWEDWHDTGCA-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Antagonist activity at His-tagged L3MBTL3 (unknown origin) assessed as inhibition of L3MBTL3/biotinylated H4K20Me2 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 323.23, ALogP 2.76, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): O=C(c1cccc(Br)c1)N1CCCC(N2CCCC2)CC1
InChIKey: VQSUXYBFQBCSFZ-UHFFFAOYSA-N
Target: MBT domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05BQ5
Assay: Antagonist activity at MBTD1 (unknown origin) assessed as inhibition of MBTD1/biotinylated H4K20Me1 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 351.29, ALogP 3.54, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): O=S(=O)(c1cccc(Br)c1)N1CCC(N2CCCC2)CC1
InChIKey: NQDLGKLGNFOSMF-UHFFFAOYSA-N
Target: MBT domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05BQ5
Assay: Antagonist activity at MBTD1 (unknown origin) assessed as inhibition of MBTD1/biotinylated H4K20Me1 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 373.32, ALogP 2.7, HBA 3, HBD 0, PSA 40.62, QED 0.82
Compound (SMILES): Brc1cccc(CN2CCC(N3CCCC3)CC2)c1
InChIKey: WLMSFHDPXYRSCN-UHFFFAOYSA-N
Target: MBT domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05BQ5
Assay: Antagonist activity at MBTD1 (unknown origin) assessed as inhibition of MBTD1/biotinylated H4K20Me1 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 323.28, ALogP 3.51, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): CC(c1cccc(Br)c1)N1CCC(N2CCCC2)CC1
InChIKey: STHQIBGQAPCMPT-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Antagonist activity at His-tagged L3MBTL3 (unknown origin) assessed as inhibition of L3MBTL3/biotinylated H4K20Me2 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 337.31, ALogP 4.07, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): c1ccc(C(c2ccccc2)N2CCC(N3CCCC3)CC2)cc1
InChIKey: PVVQAHIHFYTBOQ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Antagonist activity at N-terminal His6-tagged L3MBTL1 (unknown origin) expressed in Escherichia coli BL21 Codon Plus RIL cells assessed as inhibition of L3MBTL1/biotinylated H4K20Me1 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 320.48, ALogP 4.34, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2
InChIKey: DNVXATUJJDPFDM-QGZVFWFLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His-tagged BRD4 bromodomain1 expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells using H4K5acK8acK12acK16ac as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 457, ALogP 5.53, HBA 7, HBD 0, PSA 69.37, QED 0.49
Compound (SMILES): Cc1noc2c1C(=O)CC(CN1CCC(c3c[nH]c4cc(F)ccc34)CC1)C2
InChIKey: GLBUSOXIXYZDKN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human cloned 5-HT2A receptor by in vitro binding assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 381.45, ALogP 4.23, HBA 4, HBD 1, PSA 62.13, QED 0.74
Compound (SMILES): Cc1nc2c(o1)CC(CN1CCC(c3noc4cc(F)ccc34)CC1)CC2=O
InChIKey: URCUYFLFCCQWGB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human cloned 5-HT2A receptor by in vitro binding assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 383.42, ALogP 3.89, HBA 6, HBD 0, PSA 72.37, QED 0.68
Compound (SMILES): Cc1nc2c(o1)CC(CN1CCC(c3c[nH]c4cc(F)ccc34)CC1)CC2=O
InChIKey: RXIUGRLQOGTTNP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human cloned 5-HT2A receptor by in vitro binding assay
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 381.45, ALogP 4.23, HBA 4, HBD 1, PSA 62.13, QED 0.74
Compound (SMILES): Cc1nc2c(o1)CC(CN1CC=C(c3c[nH]c4cc(F)ccc34)CC1)CC2=O
InChIKey: UKBFTRTZQMOGIC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human cloned 5-HT2A receptor by in vitro binding assay
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 379.44, ALogP 4.14, HBA 4, HBD 1, PSA 62.13, QED 0.74
Compound (SMILES): O=C1CC(CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2nc(N3CCCC3)sc21
InChIKey: LFHRZNSXQMBPEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human cloned 5-HT2A receptor by in vitro binding assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 454.57, ALogP 4.65, HBA 7, HBD 0, PSA 62.47, QED 0.57
Compound (SMILES): O=C1CC(CN2CCC(c3c[nH]c4cc(F)ccc34)CC2)Cc2nc(N3CCCC3)sc21
InChIKey: GYWXJONOYHIRDG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human cloned 5-HT2A receptor by in vitro binding assay
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 452.6, ALogP 4.99, HBA 5, HBD 1, PSA 52.23, QED 0.61
Compound (SMILES): O=C1CC(CN2CC=C(c3c[nH]c4cc(F)ccc34)CC2)Cc2nc(N3CCCC3)sc21
InChIKey: IPDRYXQVFVABAP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human cloned 5-HT2A receptor by in vitro binding assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 450.58, ALogP 4.9, HBA 5, HBD 1, PSA 52.23, QED 0.61
Compound (SMILES): C[C@@H]1CN(c2noc(C3COCCO3)n2)CCN1c1ncc(OCc2ccncc2C#N)cn1
InChIKey: BDCALHIYMZXLRA-NYRJJRHWSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 transfected in HEK293 cells assessed as cAMP accumulation after 45 mins incubation by HTRF assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 464.49, ALogP 1.51, HBA 12, HBD 0, PSA 135.55, QED 0.52
Compound (SMILES): C[C@@H]1CN(c2noc(C(C)(C)O)n2)CCN1c1ncc(OCc2ccncc2C#N)cn1
InChIKey: YSEGETUQPPSDLC-CQSZACIVSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 transfected in HEK293 cells assessed as cAMP accumulation after 45 mins incubation by HTRF assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 436.48, ALogP 1.65, HBA 11, HBD 1, PSA 137.32, QED 0.6
Compound (SMILES): C[C@@H]1CN(C(=O)OC2(C(F)(F)F)CCOC2)CCN1c1ncc(OCc2ccncc2C#N)cn1
InChIKey: PYMAMRCIPWXUOA-RBFZIWAESA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 transfected in HEK293 cells assessed as cAMP accumulation after 45 mins incubation by HTRF assay
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 492.46, ALogP 2.69, HBA 9, HBD 0, PSA 113.7, QED 0.62
Compound (SMILES): C[C@@H]1CN(C(=O)OC2(C(F)(F)F)COC2)CCN1c1ncc(OCc2ccncc2C#N)cn1
InChIKey: GFSWORTTYOAWML-CQSZACIVSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 transfected in HEK293 cells assessed as cAMP accumulation after 45 mins incubation by HTRF assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 478.43, ALogP 2.3, HBA 9, HBD 0, PSA 113.7, QED 0.64
Compound (SMILES): CC(C)C1(OC(=O)N2CCN(c3ncc(OCc4ccncc4C#N)cn3)[C@H](C)C2)COC1
InChIKey: DDYCBJGOQOUBLC-QGZVFWFLSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 transfected in HEK293 cells assessed as cAMP accumulation after 45 mins incubation by HTRF assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 452.52, ALogP 2.39, HBA 9, HBD 0, PSA 113.7, QED 0.65
Compound (SMILES): CCC1(OC(=O)N2CCN(c3ncc(OCc4ccncc4C#N)cn3)[C@H](C)C2)COC1
InChIKey: VIHHDUZIXQQMCS-MRXNPFEDSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 transfected in HEK293 cells assessed as cAMP accumulation after 45 mins incubation by HTRF assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 438.49, ALogP 2.15, HBA 9, HBD 0, PSA 113.7, QED 0.67
Compound (SMILES): C[C@@H]1CN(C(=O)OC2(C)COC2)CCN1c1ncc(OCc2ccncc2C#N)cn1
InChIKey: HTHOBZGXJWTDBR-OAHLLOKOSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 transfected in HEK293 cells assessed as cAMP accumulation after 45 mins incubation by HTRF assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 424.46, ALogP 1.76, HBA 9, HBD 0, PSA 113.7, QED 0.71
Compound (SMILES): C[C@@H]1CN(C(=O)OC2CCOCC2)CCN1c1ncc(OCc2ccncc2C#N)cn1
InChIKey: UYNRXHLOVGNPCH-MRXNPFEDSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 transfected in HEK293 cells assessed as cAMP accumulation after 45 mins incubation by HTRF assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 438.49, ALogP 2.15, HBA 9, HBD 0, PSA 113.7, QED 0.69
Compound (SMILES): C[C@@H]1CN(C(=O)O[C@@H]2CCOC2)CCN1c1ncc(OCc2ccncc2C#N)cn1
InChIKey: ZUDZPIGJFSGJEW-CRAIPNDOSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 transfected in HEK293 cells assessed as cAMP accumulation after 45 mins incubation by HTRF assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 424.46, ALogP 1.76, HBA 9, HBD 0, PSA 113.7, QED 0.71
Compound (SMILES): C[C@@H]1CN(C(=O)O[C@H]2CCOC2)CCN1c1ncc(OCc2ccncc2C#N)cn1
InChIKey: ZUDZPIGJFSGJEW-QAPCUYQASA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 transfected in HEK293 cells assessed as cAMP accumulation after 45 mins incubation by HTRF assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 424.46, ALogP 1.76, HBA 9, HBD 0, PSA 113.7, QED 0.71
Compound (SMILES): C[C@@H]1CN(C(=O)OC2COC2)CCN1c1ncc(OCc2ccncc2C#N)cn1
InChIKey: JMXBXZHTVIADJO-CQSZACIVSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 transfected in HEK293 cells assessed as cAMP accumulation after 45 mins incubation by HTRF assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 410.43, ALogP 1.37, HBA 9, HBD 0, PSA 113.7, QED 0.72
Compound (SMILES): Cc1c(Cl)ccc2c(/C=C3\NC(=O)N(C(C(=O)NC(CO)CO)c4ccc(F)c(F)c4)C3=O)c[nH]c12
InChIKey: ZFYQBPVMECJUBO-GXHLCREISA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of GST-tagged MDMX/biotinylated p53 peptide interaction (unknown origin) by TR-FRET assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 518.9, ALogP 2.51, HBA 5, HBD 5, PSA 134.76, QED 0.24
Compound (SMILES): CN(C)CCCN(C)C1CCN(C(=O)c2[nH]c3cc(Cl)ccc3c2-c2c(Cc3ccc(Cl)cc3)ncn2-c2ccccc2)C1
InChIKey: ZOCJVKXBNHCCQK-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDMX (aminoacid residues 23-111) (unknown origin) expressed in Escherichia coli BL21(DE3) RIL cells assessed as disruption of MDMX/fluorescent p53-derived P4 peptide interaction by fluorescence polarization assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 629.64, ALogP 7.02, HBA 5, HBD 1, PSA 60.4, QED 0.18
Compound (SMILES): Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](COC(=O)CCCCCC(=O)OC[C@@H]4C=C[C@H](n5cnc6c(NC7CC7)nc(N)nc65)C4)C3)c2n1
InChIKey: SRQYGCFPSZBXOJ-ZLSIYFNSSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp overexpressed in human 12D7-MDR cells assessed as inhibition of NBD-Aba efflux after 30 mins by flow cytometry
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 696.82, ALogP 4.25, HBA 16, HBD 4, PSA 215.9, QED 0.07
Compound (SMILES): Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](COC(=O)CCCCCCCC(=O)OC[C@@H]4C=C[C@H](n5cnc6c(NC7CC7)nc(N)nc65)C4)C3)c2n1
InChIKey: PWPAWKDESHZZDQ-YWUUFRFPSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp overexpressed in human 12D7-MDR cells assessed as inhibition of NBD-Aba efflux after 30 mins by flow cytometry
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 724.87, ALogP 5.03, HBA 16, HBD 4, PSA 215.9, QED 0.06
Compound (SMILES): Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](COC(=O)CCCCCCCCC(=O)OC[C@@H]4C=C[C@H](n5cnc6c(NC7CC7)nc(N)nc65)C4)C3)c2n1
InChIKey: FNRSGOVCRWQSMA-ZBVBGGFBSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp overexpressed in human 12D7-MDR cells assessed as inhibition of NBD-Aba efflux after 30 mins by flow cytometry
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 738.9, ALogP 5.42, HBA 16, HBD 4, PSA 215.9, QED 0.05
Compound (SMILES): Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](COC(=O)CCCCCCCCCCC(=O)OC[C@@H]4C=C[C@H](n5cnc6c(NC7CC7)nc(N)nc65)C4)C3)c2n1
InChIKey: OBBWISLGLZRWIF-HHGOQMMWSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp overexpressed in human 12D7-MDR cells assessed as inhibition of NBD-Aba efflux after 30 mins by flow cytometry
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 766.95, ALogP 6.2, HBA 16, HBD 4, PSA 215.9, QED 0.04
Compound (SMILES): O=C(CCCN[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)NC12CC3CC(CC(C3)C1)C2
InChIKey: ZCBWMOKKDHIHIF-ULOZQBBYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of human recombinant imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins at pH 7 before substrate addition measured after 10 mins by Lineweaver-Burk or Dixon plot analysis
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 398.5, ALogP -1.37, HBA 7, HBD 7, PSA 142.28, QED 0.27
Compound (SMILES): O=C(CCCN[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)NC12CC3CC(CC(C3)C1)C2
InChIKey: ZCBWMOKKDHIHIF-YVCMGZFQSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of human recombinant imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins at pH 5.2 before substrate addition measured after 10 mins by Lineweaver-Burk or Dixon plot analysis
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 398.5, ALogP -1.37, HBA 7, HBD 7, PSA 142.28, QED 0.27
Compound (SMILES): COc1cc2ncnc(Nc3cccc(N)c3)c2cc1OC
InChIKey: YBUOESDFBBILKU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addition measured after 20 mins by HTRF assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 296.33, ALogP 2.97, HBA 6, HBD 2, PSA 82.29, QED 0.72
Compound (SMILES): CCC(CC)NC(=O)[C@@H](NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1NC(=N)N
InChIKey: KOLAKFDBFQAURA-IPAOXHAUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 60.12 nM (pChEMBL 7.21999979019165)
Descriptors: MW 355.44, ALogP -0.24, HBA 4, HBD 6, PSA 157.4, QED 0.26
Compound (SMILES): CCC(CC)NC(=O)[C@H](NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1NC(=N)N
InChIKey: KOLAKFDBFQAURA-OUCPAXKCSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 25003.45 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.44, ALogP -0.24, HBA 4, HBD 6, PSA 157.4, QED 0.26
Compound (SMILES): CCN(CC)C(=O)[C@@H](NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1NC(=N)N
InChIKey: DIDDIVYLQNFPKN-LLTYBXMGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 7.015 nM (pChEMBL 8.149999618530273)
Descriptors: MW 341.41, ALogP -0.68, HBA 4, HBD 5, PSA 148.61, QED 0.31
Compound (SMILES): CCCN(CCC)C(=O)[C@@H](NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1NC(=N)N
InChIKey: PTOVCWZHXOZFAT-LNIMBWABSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 43.05 nM (pChEMBL 7.369999885559082)
Descriptors: MW 369.47, ALogP 0.1, HBA 4, HBD 5, PSA 148.61, QED 0.29
Compound (SMILES): CC[C@H](C)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: SNPFQPYAZIIERE-CWPPHPDTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity against influenza A neuraminidase from influenza A/PR/8/34 (H1N1).
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 270.33, ALogP 0.42, HBA 4, HBD 3, PSA 101.65, QED 0.67
Compound (SMILES): CC[C@H](C)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=N)N)[C@H]1NC(C)=O
InChIKey: BKSBSWKRQZCHQR-CWPPHPDTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 312.37, ALogP -0.06, HBA 4, HBD 5, PSA 137.53, QED 0.34
Compound (SMILES): CC(=O)N[C@H]1[C@H](OC(C)C)C(C)=C(C(=O)O)C[C@@H]1N
InChIKey: CUMINXLDDKDBLA-QJPTWQEYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 2301.44 nM (pChEMBL 5.639999866485596)
Descriptors: MW 270.33, ALogP 0.42, HBA 4, HBD 3, PSA 101.65, QED 0.69
Compound (SMILES): CC(C)Oc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1
InChIKey: FVKXQTOJNZIRSF-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant Sirt2 using ZMAL as substrate after 4 hrs by fluorescent deacetylase assay
Measurement: IC50 = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 290.34, ALogP 1.39, HBA 4, HBD 2, PSA 67.43, QED 0.5
Compound (SMILES): COc1ccc(CC2C(=O)NC(=S)NC2=O)cc1OCc1ccccc1
InChIKey: DAPNIKSUWIGISC-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant Sirt2 using ZMAL as substrate after 4 hrs by fluorescent deacetylase assay
Measurement: IC50 = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 370.43, ALogP 1.96, HBA 5, HBD 2, PSA 76.66, QED 0.6
Compound (SMILES): CCOc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1CCc1ccccc1
InChIKey: PDZUCFPIRJSCJQ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant Sirt2 using ZMAL as substrate after 4 hrs by fluorescent deacetylase assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 380.47, ALogP 2.78, HBA 4, HBD 2, PSA 67.43, QED 0.46
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1cc(OCc2ccc(Br)cc2)ccc1Cl
InChIKey: BYYAVVNEAZVFEQ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant Sirt2 using ZMAL as substrate after 4 hrs by fluorescent deacetylase assay
Measurement: IC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 451.73, ALogP 3.6, HBA 4, HBD 2, PSA 67.43, QED 0.42
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIKey: MRVQXJZQWXXUFW-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant Sirt2 using ZMAL as substrate after 4 hrs by fluorescent deacetylase assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 444.51, ALogP 3.76, HBA 5, HBD 2, PSA 76.66, QED 0.33
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1ccc(OCc2cccc3ccccc23)cc1
InChIKey: PEOFYYOEZKUTRS-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant Sirt2 using ZMAL as substrate after 4 hrs by fluorescent deacetylase assay
Measurement: IC50 = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 388.45, ALogP 3.33, HBA 4, HBD 2, PSA 67.43, QED 0.41
Compound (SMILES): CC(=O)c1ccc(-c2ccc(C=C3C(=O)NC(=S)NC3=O)o2)cc1
InChIKey: BDWKDSRJYBXASH-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant Sirt2 using ZMAL as substrate after 4 hrs by fluorescent deacetylase assay
Measurement: IC50 = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 340.36, ALogP 2.06, HBA 5, HBD 2, PSA 88.41, QED 0.39
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2ccc(C(=O)OCc3cccc(Cl)c3)cc2)o1
InChIKey: JNHRUUYHPOZHOP-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant Sirt2 using ZMAL as substrate after 4 hrs by fluorescent deacetylase assay
Measurement: IC50 = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 466.9, ALogP 3.87, HBA 6, HBD 2, PSA 97.64, QED 0.26
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIKey: ZYONFUNPXRCPBB-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant Sirt2 using ZMAL as substrate after 4 hrs by fluorescent deacetylase assay
Measurement: IC50 = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 408.87, ALogP 3.11, HBA 5, HBD 2, PSA 76.02, QED 0.4
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1ccc(Sc2ccccc2)o1
InChIKey: AASFVLVHAXPEOP-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant Sirt2 using ZMAL as substrate after 4 hrs by fluorescent deacetylase assay
Measurement: IC50 = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 330.39, ALogP 2.35, HBA 5, HBD 2, PSA 71.34, QED 0.51