lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCCN1C(=O)C1CCCCC1
InChIKey: YZZQGRVCSPFTRS-GOSISDBHSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of Escherichia coli nickel containing peptide deformylase
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 379.5, ALogP 2.59, HBA 4, HBD 1, PSA 81.16, QED 0.42
Compound (SMILES): O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCCCN1C(=O)C1CCCCC1
InChIKey: HIAGGOFCZXCWJB-LJQANCHMSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of Escherichia coli nickel containing peptide deformylase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 393.53, ALogP 2.98, HBA 4, HBD 1, PSA 81.16, QED 0.41
Compound (SMILES): O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCCN1C(=O)c1ccccc1
InChIKey: CBFRSBJEVFNAET-GOSISDBHSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of Escherichia coli nickel containing peptide deformylase
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 373.45, ALogP 2.32, HBA 4, HBD 1, PSA 81.16, QED 0.45
Compound (SMILES): O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCCCN1C(=O)c1ccccc1
InChIKey: FVCDUUDMBWUHSW-LJQANCHMSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of Escherichia coli nickel containing peptide deformylase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 387.48, ALogP 2.71, HBA 4, HBD 1, PSA 81.16, QED 0.44
Compound (SMILES): COc1ccc(C(=O)N2CCCN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)cc1
InChIKey: SJVYGGIKJVFKQW-GOSISDBHSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of Escherichia coli nickel containing peptide deformylase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 403.48, ALogP 2.33, HBA 5, HBD 1, PSA 90.39, QED 0.41
Compound (SMILES): COc1ccc(C(=O)N2CCCCN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)cc1
InChIKey: HFKQQIBFDNOQQP-LJQANCHMSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of Escherichia coli nickel containing peptide deformylase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 417.51, ALogP 2.72, HBA 5, HBD 1, PSA 90.39, QED 0.4
Compound (SMILES): O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCCN1C(=O)c1ccc(F)cc1
InChIKey: DDDUQDGFSIHOLN-QGZVFWFLSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of Escherichia coli nickel containing peptide deformylase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 391.44, ALogP 2.46, HBA 4, HBD 1, PSA 81.16, QED 0.44
Compound (SMILES): O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCCCN1C(=O)c1ccc(F)cc1
InChIKey: RQKWHUZKZBJTLM-GOSISDBHSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of Escherichia coli nickel containing peptide deformylase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 405.47, ALogP 2.85, HBA 4, HBD 1, PSA 81.16, QED 0.43
Compound (SMILES): O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCCN1C(=O)c1ccncc1
InChIKey: WNKNOFYSCMVRRS-QGZVFWFLSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of Escherichia coli nickel containing peptide deformylase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 374.44, ALogP 1.72, HBA 5, HBD 1, PSA 94.05, QED 0.45
Compound (SMILES): O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCCCN1C(=O)c1ccncc1
InChIKey: WKQCBNJIZPABFL-GOSISDBHSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of Escherichia coli nickel containing peptide deformylase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 388.47, ALogP 2.11, HBA 5, HBD 1, PSA 94.05, QED 0.44
Compound (SMILES): O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCCN1C(=O)c1cccnc1
InChIKey: ORJYDONZCSIOOV-QGZVFWFLSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of Escherichia coli nickel containing peptide deformylase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 374.44, ALogP 1.72, HBA 5, HBD 1, PSA 94.05, QED 0.45
Compound (SMILES): O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCCN1C(=O)c1ccco1
InChIKey: XBOJQRINHJTABB-OAHLLOKOSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of Escherichia coli nickel containing peptide deformylase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 363.41, ALogP 1.91, HBA 5, HBD 1, PSA 94.3, QED 0.45
Compound (SMILES): O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCCCN1C(=O)c1ccco1
InChIKey: JRYQKZXZOCQMFT-MRXNPFEDSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of Escherichia coli nickel containing peptide deformylase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 377.44, ALogP 2.3, HBA 5, HBD 1, PSA 94.3, QED 0.45
Compound (SMILES): O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCCN1C(=O)c1ccoc1
InChIKey: PRCNJTPOWNXNIE-MRXNPFEDSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of Escherichia coli nickel containing peptide deformylase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 363.41, ALogP 1.91, HBA 5, HBD 1, PSA 94.3, QED 0.45
Compound (SMILES): O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCCCN1C(=O)c1ccoc1
InChIKey: KOMJMNUSMGRJIR-QGZVFWFLSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of Escherichia coli nickel containing peptide deformylase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 377.44, ALogP 2.3, HBA 5, HBD 1, PSA 94.3, QED 0.45
Compound (SMILES): O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCCN1C(=O)Cc1ccccc1
InChIKey: CGRUXJDOFXOKGO-LJQANCHMSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of Escherichia coli nickel containing peptide deformylase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 387.48, ALogP 2.25, HBA 4, HBD 1, PSA 81.16, QED 0.42
Compound (SMILES): O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCCCN1C(=O)Cc1ccccc1
InChIKey: YPPRYNKLQIYNAL-HXUWFJFHSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of Escherichia coli nickel containing peptide deformylase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 401.51, ALogP 2.64, HBA 4, HBD 1, PSA 81.16, QED 0.41
Compound (SMILES): O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCCN1C(=O)Nc1ccccc1
InChIKey: NGIQPJZGWSFSRO-QGZVFWFLSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of Escherichia coli nickel containing peptide deformylase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 388.47, ALogP 2.71, HBA 4, HBD 2, PSA 93.19, QED 0.43
Compound (SMILES): O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCCCN1C(=O)Nc1ccccc1
InChIKey: RZYLJMUXVFSASL-GOSISDBHSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of Escherichia coli nickel containing peptide deformylase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 402.5, ALogP 3.1, HBA 4, HBD 2, PSA 93.19, QED 0.42
Compound (SMILES): COc1ccccc1NC(=O)N1CCCN1C(=O)[C@H](CC1CCCC1)CN(O)C=O
InChIKey: UFFRPRVHAAOOTI-QGZVFWFLSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of Escherichia coli nickel containing peptide deformylase
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 418.49, ALogP 2.72, HBA 5, HBD 2, PSA 102.42, QED 0.38
Compound (SMILES): COc1ccccc1NC(=O)N1CCCCN1C(=O)[C@H](CC1CCCC1)CN(O)C=O
InChIKey: KGUZULGGUMICIO-GOSISDBHSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of Escherichia coli nickel containing peptide deformylase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 432.52, ALogP 3.11, HBA 5, HBD 2, PSA 102.42, QED 0.37
Compound (SMILES): COc1cccc(NC(=O)N2CCCN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)c1
InChIKey: MYUGERKYVZVBND-QGZVFWFLSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of Escherichia coli nickel containing peptide deformylase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 418.49, ALogP 2.72, HBA 5, HBD 2, PSA 102.42, QED 0.38
Compound (SMILES): COc1cccc(NC(=O)N2CCCCN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)c1
InChIKey: ADDUSXGIWKFTBR-GOSISDBHSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of Escherichia coli nickel containing peptide deformylase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 432.52, ALogP 3.11, HBA 5, HBD 2, PSA 102.42, QED 0.37
Compound (SMILES): CCC1CCCCN1CCCNC(=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1[S+]2[O-]
InChIKey: JVAQZMVDSSVXGG-UHFFFAOYSA-N
Target: L-cysteine:1D-myo-inositol 2-amino-2-deoxy-alpha-D-glucopyranoside ligase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WJM9
Assay: Inhibition of Mycobacterium tuberculosis recombinant MshC assessed as production of Cys-GlcN-Ins from cysteine by HPLC based fluorescence assay
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 564.15, ALogP 6.05, HBA 4, HBD 1, PSA 75.71, QED 0.27
Compound (SMILES): O=C(NCCN1CCCCCC1)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1[S+]2[O-]
InChIKey: DKWRLBHQKYFJQS-UHFFFAOYSA-N
Target: L-cysteine:1D-myo-inositol 2-amino-2-deoxy-alpha-D-glucopyranoside ligase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WJM9
Assay: Inhibition of Mycobacterium tuberculosis recombinant MshC assessed as production of Cys-GlcN-Ins from cysteine by HPLC based fluorescence assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 536.1, ALogP 5.27, HBA 4, HBD 1, PSA 75.71, QED 0.44
Compound (SMILES): CCCN(CCC)CCCNC(=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1[S+]2[O-]
InChIKey: WYQUSSDOWUPEFO-UHFFFAOYSA-N
Target: L-cysteine:1D-myo-inositol 2-amino-2-deoxy-alpha-D-glucopyranoside ligase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WJM9
Assay: Inhibition of Mycobacterium tuberculosis recombinant MshC assessed as production of Cys-GlcN-Ins from cysteine by HPLC based fluorescence assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 552.14, ALogP 5.91, HBA 4, HBD 1, PSA 75.71, QED 0.24
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cc2ccccc2oc1=O
InChIKey: RNVMLDGUWSDJOJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of nNOS in Sprague-Dawley rat brain homogenates assessed as conversion of oxyhemoglobin to methemoglobin measured for 10 mins by UV-visible spectrophotometer analysis
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 323.39, ALogP 3.49, HBA 3, HBD 1, PSA 59.31, QED 0.86
Compound (SMILES): O=C(NNC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)c1c[nH]c2ccccc12
InChIKey: ZOOKBPCIKWPQGY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 352.31, ALogP 1.72, HBA 5, HBD 3, PSA 134.2, QED 0.28
Compound (SMILES): O=C(NNc1ccc(Br)cc1)C(=O)c1c[nH]c2ccccc12
InChIKey: HCAJFCIJRYPTTI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.19, ALogP 3.26, HBA 3, HBD 3, PSA 73.99, QED 0.38
Compound (SMILES): O=C(NNc1ccc(I)cc1)C(=O)c1c[nH]c2ccccc12
InChIKey: BKEUYJBIIOQHJE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.19, ALogP 3.1, HBA 3, HBD 3, PSA 73.99, QED 0.27
Compound (SMILES): Cc1ccc(CCNC(=O)C(=O)c2c[nH]c3ccccc23)cc1
InChIKey: ZOVLPCZORQWZBH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.37, ALogP 3.02, HBA 2, HBD 2, PSA 61.96, QED 0.56
Compound (SMILES): O=C(NCCc1cccc(Cl)c1)C(=O)c1c[nH]c2ccccc12
InChIKey: CEZSXWBZNZMYMI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.78, ALogP 3.36, HBA 2, HBD 2, PSA 61.96, QED 0.56
Compound (SMILES): O=C(NNC(=O)c1ccccc1)C(=O)c1c[nH]c2ccccc12
InChIKey: UHSIYSGSCIBAKA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.31, ALogP 1.81, HBA 3, HBD 3, PSA 91.06, QED 0.39
Compound (SMILES): Cc1ccc(C(=O)NNC(=O)C(=O)c2c[nH]c3ccccc23)cc1
InChIKey: YGTJTZNJCMYVAY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 321.34, ALogP 2.12, HBA 3, HBD 3, PSA 91.06, QED 0.39
Compound (SMILES): COc1ccc(C(=O)NNC(=O)C(=O)c2c[nH]c3ccccc23)cc1
InChIKey: CHWAWVKSEYENRL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 337.34, ALogP 1.82, HBA 4, HBD 3, PSA 100.29, QED 0.38
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NNC(=O)C(=O)c2c[nH]c3ccccc23)cc1
InChIKey: LHLIGXZPCUMSAG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 363.42, ALogP 3.11, HBA 3, HBD 3, PSA 91.06, QED 0.38
Compound (SMILES): O=C(NNC(=O)c1ccc(C(F)(F)F)cc1)C(=O)c1c[nH]c2ccccc12
InChIKey: SORCKOZDYBIIFF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 375.31, ALogP 2.83, HBA 3, HBD 3, PSA 91.06, QED 0.37
Compound (SMILES): O=C(NNC(=O)c1ccc(Cl)cc1)C(=O)c1c[nH]c2ccccc12
InChIKey: BLTZDAFJCRIHBP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 341.75, ALogP 2.47, HBA 3, HBD 3, PSA 91.06, QED 0.39
Compound (SMILES): O=C(NNC(=O)c1ccc(I)cc1)C(=O)c1c[nH]c2ccccc12
InChIKey: JTIHNIDHDSIQKV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 433.2, ALogP 2.42, HBA 3, HBD 3, PSA 91.06, QED 0.26
Compound (SMILES): O=C(NNC(=O)c1ccccc1F)C(=O)c1c[nH]c2ccccc12
InChIKey: RXOUVKUAHMQBBC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.3, ALogP 1.95, HBA 3, HBD 3, PSA 91.06, QED 0.39
Compound (SMILES): Cc1ccc(C)n1-c1ccc(C(=O)NNC(=O)C(=O)c2c[nH]c3ccccc23)cc1
InChIKey: ZVLVEKFVMDDPHO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 400.44, ALogP 3.22, HBA 4, HBD 3, PSA 95.99, QED 0.28
Compound (SMILES): Cc1nc(-c2ccc(C(=O)NNC(=O)C(=O)c3c[nH]c4ccccc34)cc2)no1
InChIKey: QNAUNBUSBVIRTD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 389.37, ALogP 2.17, HBA 6, HBD 3, PSA 129.98, QED 0.28
Compound (SMILES): Cc1cncc(Oc2ccc(C(=O)NNC(=O)C(=O)c3c[nH]c4ccccc34)cc2)n1
InChIKey: JUSHBCDKMKEMCK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.41, ALogP 2.7, HBA 6, HBD 3, PSA 126.07, QED 0.26
Compound (SMILES): O=C(NNC(=O)c1ccc(-c2ccccc2OCc2ccc(F)cc2)cc1)C(=O)c1c[nH]c2ccccc12
InChIKey: YYPBFHZVJXNKJQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 507.52, ALogP 5.2, HBA 4, HBD 3, PSA 100.29, QED 0.16
Compound (SMILES): O=C(NNC(=O)c1ccc(-c2ccccc2COc2cccc(C(F)(F)F)c2)cc1)C(=O)c1c[nH]c2ccccc12
InChIKey: RWHWCXWOAWCNNW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 557.53, ALogP 6.08, HBA 4, HBD 3, PSA 100.29, QED 0.13
Compound (SMILES): O=C(NNC(=O)c1ccc(-c2cccc(COc3cccc(C(F)(F)F)c3)c2)cc1)C(=O)c1c[nH]c2ccccc12
InChIKey: IXOCURSPIALGCH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 557.53, ALogP 6.08, HBA 4, HBD 3, PSA 100.29, QED 0.13
Compound (SMILES): Cc1cc(C(C)(C)C)ccc1OCc1cccc(-c2ccc(C(=O)NNC(=O)C(=O)c3c[nH]c4ccccc34)cc2)c1
InChIKey: ZJROCJVDMHFPBR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 559.67, ALogP 6.66, HBA 4, HBD 3, PSA 100.29, QED 0.12
Compound (SMILES): COCCc1ccc(OCc2cccc(-c3ccc(C(=O)NNC(=O)C(=O)c4c[nH]c5ccccc45)cc3)c2)cc1
InChIKey: WXVJFRUQXJHDPY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 547.61, ALogP 5.25, HBA 5, HBD 3, PSA 109.52, QED 0.13
Compound (SMILES): CS(=O)(=O)NCc1cccc(-c2ccc(C(=O)NNC(=O)C(=O)c3c[nH]c4ccccc34)cc2)c1
InChIKey: ADJYHJJYEAWQAG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 490.54, ALogP 2.53, HBA 5, HBD 4, PSA 137.23, QED 0.18
Compound (SMILES): O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCCN1C(=O)Nc1ccc(F)cc1
InChIKey: FJGMWZKJSRMYLX-MRXNPFEDSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of Escherichia coli nickel containing peptide deformylase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 406.46, ALogP 2.85, HBA 4, HBD 2, PSA 93.19, QED 0.41
Compound (SMILES): O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCCCN1C(=O)Nc1ccc(F)cc1
InChIKey: YXXKYZLPNDQSEZ-QGZVFWFLSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of Escherichia coli nickel containing peptide deformylase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 420.49, ALogP 3.24, HBA 4, HBD 2, PSA 93.19, QED 0.4
Compound (SMILES): O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCCN1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: AZDBVFBZRIGLEX-MRXNPFEDSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of Escherichia coli nickel containing peptide deformylase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 456.46, ALogP 3.73, HBA 4, HBD 2, PSA 93.19, QED 0.37
Compound (SMILES): O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCCCN1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: ODFNGAHCYAILPL-QGZVFWFLSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of Escherichia coli nickel containing peptide deformylase
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 470.49, ALogP 4.12, HBA 4, HBD 2, PSA 93.19, QED 0.36
Compound (SMILES): O=C(C[C@@H](CC1CCCC1)C(=O)N1CCCCN1C(=O)Nc1ccccc1)NO
InChIKey: RYOBTVDALBXZJG-QGZVFWFLSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of Escherichia coli nickel containing peptide deformylase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 402.5, ALogP 3.15, HBA 4, HBD 3, PSA 101.98, QED 0.5
Compound (SMILES): O=C(C[C@@H](CC1CCCC1)C(=O)N1CCCCN1C(=O)c1ccco1)NO
InChIKey: SUPYARUUYLLAMF-OAHLLOKOSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of Escherichia coli nickel containing peptide deformylase
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 377.44, ALogP 2.35, HBA 5, HBD 2, PSA 103.09, QED 0.59
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(N[C@@H]2CCCC[C@@H]2NS(C)(=O)=O)n1
InChIKey: HNIJEISPKOYRAL-MSOLQXFVSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 511.05, ALogP 2.99, HBA 9, HBD 3, PSA 117.71, QED 0.49
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(N[C@@H]2CCCC[C@H]2NS(C)(=O)=O)n1
InChIKey: HNIJEISPKOYRAL-QZTJIDSGSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 511.05, ALogP 2.99, HBA 9, HBD 3, PSA 117.71, QED 0.49
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(N[C@H]2CCCC[C@@H]2NS(C)(=O)=O)n1
InChIKey: HNIJEISPKOYRAL-ROUUACIJSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.05, ALogP 2.99, HBA 9, HBD 3, PSA 117.71, QED 0.49
Compound (SMILES): CCN1CCc2ccc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4NS(C)(=O)=O)n3)cc2CC1
InChIKey: NKGBJFZCCPPWIY-NHCUHLMSSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 493.08, ALogP 3.57, HBA 7, HBD 3, PSA 99.25, QED 0.54
Compound (SMILES): COCCN1CCc2ccc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4NS(C)(=O)=O)n3)cc2CC1
InChIKey: XJBVBERAWLJSDE-FGZHOGPDSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 523.1, ALogP 3.19, HBA 8, HBD 3, PSA 108.48, QED 0.46
Compound (SMILES): CCN1CCc2ccc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4NC(=O)C(F)(F)F)n3)cc2CC1
InChIKey: MATHWQFCWXKDBA-WOJBJXKFSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 510.99, ALogP 4.7, HBA 6, HBD 3, PSA 82.18, QED 0.52
Compound (SMILES): COCCN1CCc2ccc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4NC(=O)C(F)(F)F)n3)cc2CC1
InChIKey: CTOIWJDYNIQZEG-NHCUHLMSSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 541.02, ALogP 4.32, HBA 7, HBD 3, PSA 91.41, QED 0.46
Compound (SMILES): COCCN1CCc2ccc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4N)n3)cc2CC1
InChIKey: BRCAAXPOGGBGLV-NHCUHLMSSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 445.01, ALogP 3.6, HBA 7, HBD 3, PSA 88.33, QED 0.6
Compound (SMILES): CCS(=O)(=O)N[C@@H]1CCCC[C@H]1Nc1nc(Nc2ccc3c(c2)CCN(CCOC)CC3)ncc1Cl
InChIKey: RKSKGSQDRZHVPG-DHIUTWEWSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 537.13, ALogP 3.58, HBA 8, HBD 3, PSA 108.48, QED 0.42
Compound (SMILES): COCCN1CCc2ccc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4NS(=O)(=O)C(C)C)n3)cc2CC1
InChIKey: WGJBSJUYFRIRHW-DNQXCXABSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 551.16, ALogP 3.97, HBA 8, HBD 3, PSA 108.48, QED 0.41
Compound (SMILES): COCCN1CCc2ccc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4NS(=O)(=O)CC(F)(F)F)n3)cc2CC1
InChIKey: WHUMNDGRLJYAMI-FGZHOGPDSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 591.1, ALogP 4.13, HBA 8, HBD 3, PSA 108.48, QED 0.38
Compound (SMILES): COCCN1CCc2ccc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4NS(=O)(=O)C4CC4)n3)cc2CC1
InChIKey: VCDZNTKQCSUNQC-DNQXCXABSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 549.14, ALogP 3.73, HBA 8, HBD 3, PSA 108.48, QED 0.41
Compound (SMILES): CCN1CCc2ccc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4NC(=O)N(C)C)n3)cc2CC1
InChIKey: MIPFBSHTKYTXKN-FGZHOGPDSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 486.06, ALogP 4.29, HBA 6, HBD 3, PSA 85.42, QED 0.57
Compound (SMILES): CCN1CCc2ccc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4NC(C)=O)n3)cc2CC1
InChIKey: PCAABRMAORWYHN-FGZHOGPDSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 457.02, ALogP 4.15, HBA 6, HBD 3, PSA 82.18, QED 0.61
Compound (SMILES): COCCN1CCc2cc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4NS(C)(=O)=O)n3)c(OC)cc2CC1
InChIKey: CABVNJHMFKAWPR-NHCUHLMSSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 553.13, ALogP 3.2, HBA 9, HBD 3, PSA 117.71, QED 0.41
Compound (SMILES): COCCN1CCc2ccc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4O)n3)cc2CC1
InChIKey: AEFBWCFXLVSLRP-NHCUHLMSSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 446, ALogP 3.64, HBA 7, HBD 3, PSA 82.54, QED 0.6
Compound (SMILES): COCCN1CCc2ccc(Nc3ncc(Cl)c(NC4CCCCC4)n3)cc2CC1
InChIKey: LBMWDLUJEOLXOE-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 430, ALogP 4.67, HBA 6, HBD 2, PSA 62.31, QED 0.67
Compound (SMILES): COCCN1CCc2cc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4N(C)S(C)(=O)=O)n3)c(OC)cc2CC1
InChIKey: CDTMQKLFPXZZMW-FYYLOGMGSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 567.16, ALogP 3.54, HBA 9, HBD 2, PSA 108.92, QED 0.45
Compound (SMILES): CCN([C@@H]1CCCC[C@H]1Nc1nc(Nc2cc3c(cc2OC)CCN(CCOC)CC3)ncc1Cl)S(C)(=O)=O
InChIKey: LIWMTOPLJLFZKX-ISKFKSNPSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 581.18, ALogP 3.93, HBA 9, HBD 2, PSA 108.92, QED 0.41
Compound (SMILES): COCCN1CCc2ccc(Nc3ncc(Cl)c(N[C@H]4CC[C@H](NS(C)(=O)=O)CC4)n3)cc2CC1
InChIKey: LYLIFNOPVZHTGW-MXVIHJGJSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 523.1, ALogP 3.19, HBA 8, HBD 3, PSA 108.48, QED 0.46
Compound (SMILES): COCCN1CCc2ccc(Nc3ncc(Cl)c(N[C@H]4CC[C@@H](NS(C)(=O)=O)CC4)n3)cc2CC1
InChIKey: LYLIFNOPVZHTGW-BGYRXZFFSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 523.1, ALogP 3.19, HBA 8, HBD 3, PSA 108.48, QED 0.46
Compound (SMILES): COCCN1CCc2ccc(Nc3ncc(Cl)c(N[C@@H]4CCC[C@@H](NS(C)(=O)=O)C4)n3)cc2CC1
InChIKey: PXSLVHRVLNRHCF-TZIWHRDSSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 523.1, ALogP 3.19, HBA 8, HBD 3, PSA 108.48, QED 0.46
Compound (SMILES): COCCN1CCc2ccc(Nc3ncc(Cl)c(N[C@@H]4CCC[C@H](NS(C)(=O)=O)C4)n3)cc2CC1
InChIKey: PXSLVHRVLNRHCF-CTNGQTDRSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 523.1, ALogP 3.19, HBA 8, HBD 3, PSA 108.48, QED 0.46
Compound (SMILES): CN(C(=O)c1cc2c(s1)-c1ccccc1OC2)c1cccc(F)c1
InChIKey: LATRKKVJEDVKND-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha assessed as inhibition of PIP3 formation by fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 339.39, ALogP 4.72, HBA 3, HBD 0, PSA 29.54, QED 0.68
Compound (SMILES): CN(C(=O)c1cc2c(s1)-c1ccccc1OC2)c1ccc(F)cc1
InChIKey: FWQBVEVINHQQSC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha assessed as inhibition of PIP3 formation by fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 339.39, ALogP 4.72, HBA 3, HBD 0, PSA 29.54, QED 0.68
Compound (SMILES): Cc1ccccc1N(C)C(=O)c1cc2c(s1)-c1ccccc1OC2
InChIKey: VAWQXEVMIMLXAG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha assessed as inhibition of PIP3 formation by fluorescence polarization assay
Measurement: IC50 = 699 nM (pChEMBL 6.159999847412109)
Descriptors: MW 335.43, ALogP 4.89, HBA 3, HBD 0, PSA 29.54, QED 0.67
Compound (SMILES): COc1ccccc1N(C)C(=O)c1cc2c(s1)-c1ccccc1OC2
InChIKey: DQCIMFVKTRDRMF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha assessed as inhibition of PIP3 formation by fluorescence polarization assay
Measurement: IC50 = 673 nM (pChEMBL 6.170000076293945)
Descriptors: MW 351.43, ALogP 4.59, HBA 4, HBD 0, PSA 38.77, QED 0.69
Compound (SMILES): CN(C(=O)c1cc2c(s1)-c1ccccc1OC2)c1ccccc1Cl
InChIKey: PCSYEOAUKWBYOX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha assessed as inhibition of PIP3 formation by fluorescence polarization assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 355.85, ALogP 5.24, HBA 3, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): CN(C(=O)c1cc2c(s1)-c1ccccc1OC2)c1ccccn1
InChIKey: VPOYKYWWRXAFCX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha assessed as inhibition of PIP3 formation by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.39, ALogP 3.98, HBA 4, HBD 0, PSA 42.43, QED 0.72
Compound (SMILES): CC(C)N(C)C(=O)c1cc2c(s1)-c1ccccc1OC2
InChIKey: BKDQZXNEUXJNFA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha assessed as inhibition of PIP3 formation by fluorescence polarization assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 287.38, ALogP 3.79, HBA 3, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): CC(C)CN(C)C(=O)c1cc2c(s1)-c1ccccc1OC2
InChIKey: SAEOWGCKGFBYCC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha assessed as inhibition of PIP3 formation by fluorescence polarization assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 301.41, ALogP 4.04, HBA 3, HBD 0, PSA 29.54, QED 0.86
Compound (SMILES): CN(C(=O)c1cc2c(s1)-c1ccccc1OCC2)c1ccccc1Cl
InChIKey: GMPBOYJSGBEFIG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha assessed as inhibition of PIP3 formation by fluorescence polarization assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 369.87, ALogP 5.28, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): CN(C(=O)c1cc2c(s1)-c1ccccc1OCCC2)c1ccccc1Cl
InChIKey: ZWAQNIACUWNFEY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha assessed as inhibition of PIP3 formation by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.9, ALogP 5.67, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@H](C)O
InChIKey: CCECJWGXUJRVOU-XKLQQUQISA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Mus musculus
UniProt: P07742
Assay: Cross inhibitory potency of compound on Saccharomyces cerevisiae R2 C-terminal peptide on Saccharomyces cerevisiae ribonucleotide reductase
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 869.93, ALogP -1.63, HBA 11, HBD 11, PSA 335.83, QED 0.05
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
InChIKey: WCNGAVKBHXZVJO-DGPYOIOTSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Concentration required to displace 50% of [3H]arginine vasopressin from rat liver arginine vasopressin 1A (AVP-V1a) site.
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 755.92, ALogP 1.94, HBA 7, HBD 5, PSA 192.7, QED 0.25
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]cn2)N(C)C(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
InChIKey: DYASWPQNHOGBMN-KOMPESINSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Concentration required to displace 50% of [3H]arginine vasopressin from rat liver arginine vasopressin 1A (AVP-V1a) site.
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 769.95, ALogP 2.29, HBA 7, HBD 4, PSA 183.91, QED 0.3
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CSSC[C@@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H]2CSSC[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@H](CO)NC2=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)[C@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: VKVZGLSPFOQZJD-DYMQIHJTSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: ETA receptor antagonist activity was measured by inhibition of ET-1 induced vasoconstriction in isolated porcine coronary artery
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 2477.97
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CSSC[C@@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H]2CSSC[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@H](CO)NC2=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: ZMJWLZSSDDQJDP-BDPFHAEJSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Bos taurus
UniProt: P28088
Assay: Tested for the competitive binding versus [125I]- ET-1 determined in bovine cerebrum membrane for Endothelin B receptor
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 2477.97
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)Nc1cccc2ccccc12)C(=O)N[C@@H](C=O)Cc1c[nH]c2ccccc12
InChIKey: VIFRNMGMIPTJQJ-OFUUFJSKSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 470.57, ALogP 4.78, HBA 3, HBD 4, PSA 103.09, QED 0.26
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)NCc1ccccc1)C(=O)N[C@@H](C=O)Cc1c[nH]c2ccccc12
InChIKey: MIJCHWHMTSWDNO-LLBVYWAGSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 434.54, ALogP 3.31, HBA 3, HBD 4, PSA 103.09, QED 0.37
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)Nc1ccccc1C(F)(F)F)C(=O)N[C@@H](C=O)Cc1c[nH]c2ccccc12
InChIKey: YYIPDPNKLCJYIH-JLDZCNIISA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 488.51, ALogP 4.65, HBA 3, HBD 4, PSA 103.09, QED 0.33
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)NC(C)C)C(=O)N[C@@H](C=O)Cc1c[nH]c2ccccc12
InChIKey: WCOMDIVUMMKSKH-OGWOLHLISA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 386.5, ALogP 2.52, HBA 3, HBD 4, PSA 103.09, QED 0.5
Compound (SMILES): CC[C@@H](C)[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)N[C@@H](C=O)Cc1c[nH]c2ccccc12
InChIKey: FFPHAWVFZQFOJA-OFUUFJSKSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 491.61, ALogP 3.94, HBA 4, HBD 3, PSA 108.13, QED 0.29
Compound (SMILES): CC[C@@H](C)[C@H](/N=C(\S)Nc1cccc2ccccc12)C(=O)N[C@@H](C=O)Cc1c[nH]c2ccccc12
InChIKey: ZDJKOPMEVPPKBM-OFUUFJSKSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 486.64, ALogP 5.36, HBA 3, HBD 4, PSA 86.35, QED 0.11
Compound (SMILES): CC[C@@H](C)[C@H](/N=C(\S)NCc1ccccc1)C(=O)N[C@@H](C=O)Cc1c[nH]c2ccccc12
InChIKey: GJLXFFKSGIYTBC-LLBVYWAGSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 450.61, ALogP 3.88, HBA 3, HBD 4, PSA 86.35, QED 0.16
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](C=O)Cc1c[nH]c2ccccc12
InChIKey: XALMMLXCBLXHHZ-PERKRYKHSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 405.5, ALogP 3.24, HBA 3, HBD 3, PSA 91.06, QED 0.48
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)Nc1cccc(C)c1)C(=O)N[C@@H](C=O)Cc1c[nH]c2ccccc12
InChIKey: BUOGXVARMRYPBH-LLBVYWAGSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 434.54, ALogP 3.94, HBA 3, HBD 4, PSA 103.09, QED 0.38
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C=O)Cc1c[nH]c2ccccc12
InChIKey: BUXZFLJETAQWPU-LLBVYWAGSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 435.52, ALogP 3.74, HBA 4, HBD 3, PSA 100.29, QED 0.42
Compound (SMILES): CC[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N[C@@H](C=O)Cc1c[nH]c2ccccc12
InChIKey: FGQCYIJCJZGOCQ-BOCKYXSRSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 455.58, ALogP 3.1, HBA 4, HBD 3, PSA 108.13, QED 0.41
Compound (SMILES): CC[C@@H](C)[C@H](/N=C(\S)Nc1ccccc1)C(=O)N[C@@H](C=O)Cc1c[nH]c2ccccc12
InChIKey: ZBTGGZNSFPJDHD-PERKRYKHSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 436.58, ALogP 4.21, HBA 3, HBD 4, PSA 86.35, QED 0.18
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C=O)Cc1c[nH]c2ccccc12
InChIKey: YKYTUXGHFZQFLY-OGWOLHLISA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 401.51, ALogP 3.33, HBA 4, HBD 3, PSA 100.29, QED 0.59
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)Cc1ccc(OS(=O)(=O)O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N(C)[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)CC
InChIKey: RDXYTQQTSOOHAV-NKOXIRJJSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Binding affinity for Cholecystokinin type B receptor using [125I]-BH-CCK-8 in rat cortex synaptosomes
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 977.11, ALogP 1.31, HBA 11, HBD 9, PSA 325.59, QED 0.04
Compound (SMILES): CC[C@@H](C)[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](C=O)Cc1c[nH]c2ccccc12
InChIKey: FQFPEBKHQBECAZ-WTSFKKHRSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 491.61, ALogP 3.94, HBA 4, HBD 3, PSA 108.13, QED 0.29
Compound (SMILES): CCCC[C@H](NC(=O)Cc1ccc(OS(=O)(=O)O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N(C)[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)CC
InChIKey: SSNSFSIUYVVQGZ-RPLNLGJPSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Binding affinity for Cholecystokinin type B receptor using [125I]-BH-CCK-8 in rat cortex synaptosomes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 991.13, ALogP 1.8, HBA 11, HBD 8, PSA 316.8, QED 0.04
Compound (SMILES): COC(=O)[C@@H](NP(=O)(O)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O)C1C=Nc2ccccc21
InChIKey: YVQVSOLFXPEAIO-XFHMGYTKSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of cellular thymidylate synthase activity of murine leukemia cell line (L1210) in permeabilised cells.
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 512.39, ALogP 0.07, HBA 10, HBD 4, PSA 181.54, QED 0.28
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)CCC(=O)O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: DXQWXYPROWODLY-CVAXMTBMSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of conversion of hemoglobin by commercially purchased bovine spleen cathepsin D.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 653.86, ALogP 4.49, HBA 6, HBD 6, PSA 165.06, QED 0.14
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(O)CC(=O)NC[C@@H](C)O)[C@H](C)CC
InChIKey: WSOXTVRJXIBZOX-ZDNXQIFVSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of conversion of hemoglobin by commercially purchased bovine spleen cathepsin D.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 558.76, ALogP 2.24, HBA 7, HBD 6, PSA 166.09, QED 0.17
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1cccc2ccccc12)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: GIGGAHIMLGCUKK-ABYSVDKJSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of conversion of hemoglobin by commercially purchased bovine spleen cathepsin D.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 653.9, ALogP 6.03, HBA 6, HBD 5, PSA 136.99, QED 0.16
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1cccc2ccccc12)[C@@H](O)[C@@H](O)CC(C)C)[C@H](C)CC
InChIKey: WAXSLZVOSFYPSX-RGUWEGDNSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of conversion of hemoglobin by commercially purchased bovine spleen cathepsin D.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 613.84, ALogP 5.11, HBA 6, HBD 5, PSA 136.99, QED 0.19
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc2ccccc2c1)[C@@H](O)[C@@H](O)CC(C)C)[C@H](C)CC
InChIKey: VNOUXPJNOOPPJR-RGUWEGDNSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of conversion of hemoglobin by commercially purchased bovine spleen cathepsin D.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 613.84, ALogP 5.11, HBA 6, HBD 5, PSA 136.99, QED 0.19
Compound (SMILES): CCOC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)[C@H](C)CC
InChIKey: FTHJSTXANKAZRW-BMRDAKNSSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of conversion of hemoglobin by commercially purchased bovine spleen cathepsin D.
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 569.78, ALogP 4.23, HBA 7, HBD 4, PSA 143.06, QED 0.22
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)CC(=O)O)[C@H](C)CC
InChIKey: MQUMPAUFGWDMOG-PQEAIBHGSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of conversion of hemoglobin by commercially purchased bovine spleen cathepsin D.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 574.72, ALogP 3.5, HBA 6, HBD 6, PSA 169.85, QED 0.2