lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCC)c4c(c23)OCCO4)c1
InChIKey: XODLISJMYZQRRX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 347.37, ALogP 3.52, HBA 6, HBD 1, PSA 65.5, QED 0.73
Compound (SMILES): CCOc1cc2ncnc(Nc3cccc(OC)c3)c2c2c1OCCO2
InChIKey: PJADTLKXGYODKV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 353.38, ALogP 3.55, HBA 7, HBD 1, PSA 74.73, QED 0.75
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(C)c(Cl)c3)c2c2c1OCCO2
InChIKey: XYGJPSHVCKGCKO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 371.82, ALogP 4.51, HBA 6, HBD 1, PSA 65.5, QED 0.73
Compound (SMILES): CCOc1cc2ncnc(Nc3cccc([N+](=O)[O-])c3)c2c2c1OCCO2
InChIKey: WUAZUOXCWOXJJP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 368.35, ALogP 3.45, HBA 8, HBD 1, PSA 108.64, QED 0.54
Compound (SMILES): CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OCCCC(=O)O)CC1
InChIKey: NWHQFQGJSWFQRZ-YDYNHKSESA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 756.77, ALogP 7, HBA 8, HBD 1, PSA 112.51, QED 0.16
Compound (SMILES): CCCCCCNC(=O)C1C(=O)N(O)C(=O)c2ccccc21
InChIKey: XEJXDTAERYNMJF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity using 5'-ACTGCTAGAGATTTTCCACACTGACTAAAAGGGTC-[biotin]3' as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 304.35, ALogP 1.84, HBA 4, HBD 2, PSA 86.71, QED 0.36
Compound (SMILES): Cc1cc2nc3c(cn2n1)CN([C@H]1CC[C@H](c2cc(F)ccc2F)[C@@H](N)C1)C3
InChIKey: ACTLPXXDVMYWFS-FCEWJHQRSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 383.45, ALogP 3.3, HBA 5, HBD 1, PSA 59.45, QED 0.74
Compound (SMILES): Cc1cc2nc3c(cn2n1)CN([C@@H]1CC[C@H](c2cc(F)ccc2F)[C@@H](N)C1)C3
InChIKey: ACTLPXXDVMYWFS-MDZRGWNJSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 383.45, ALogP 3.3, HBA 5, HBD 1, PSA 59.45, QED 0.74
Compound (SMILES): Cc1cc2ncc3c(n2n1)CN([C@H]1CC[C@H](c2cc(F)ccc2F)[C@@H](N)C1)C3
InChIKey: YKWZEQPGFWMFQD-FCEWJHQRSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 383.45, ALogP 3.3, HBA 5, HBD 1, PSA 59.45, QED 0.74
Compound (SMILES): Cc1cc2ncc3c(n2n1)CN([C@H]1CO[C@H](c2cc(F)ccc2F)[C@@H](N)C1)C3
InChIKey: VGTMIIDZNKQIKR-CFLQYTFWSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 385.42, ALogP 2.49, HBA 6, HBD 1, PSA 68.68, QED 0.73
Compound (SMILES): Cc1cc2ncc3c(n2n1)CN([C@@H]1CC[C@H](c2cc(F)ccc2F)[C@@H](N)C1)C3
InChIKey: YKWZEQPGFWMFQD-MDZRGWNJSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 383.45, ALogP 3.3, HBA 5, HBD 1, PSA 59.45, QED 0.74
Compound (SMILES): Cc1cc2ncc3c(n2n1)CN([C@H]1CC[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C1)C3
InChIKey: DTJBLPKYVYTFNJ-KSMMKXTCSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 401.44, ALogP 3.43, HBA 5, HBD 1, PSA 59.45, QED 0.67
Compound (SMILES): Cc1cc2ncc3c(n2n1)CN([C@H]1CO[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C1)C3
InChIKey: FSORVSJZIGTUBK-GIJMVEMTSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 403.41, ALogP 2.63, HBA 6, HBD 1, PSA 68.68, QED 0.67
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC)c4c(c23)OCCO4)c1
InChIKey: SYCYMWZFELUOFO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 377.4, ALogP 3.15, HBA 7, HBD 1, PSA 74.73, QED 0.52
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(F)cc3)c2c2c1OCCO2
InChIKey: GHDLYUNTQJYIGQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 200.3 nM (pChEMBL 6.699999809265137)
Descriptors: MW 371.37, ALogP 3.31, HBA 7, HBD 1, PSA 74.73, QED 0.67
Compound (SMILES): COCCOc1cc2ncnc(Nc3cccc(OC)c3)c2c2c1OCCO2
InChIKey: FXBZQEFBHYYPIF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 159.9 nM (pChEMBL 6.800000190734863)
Descriptors: MW 383.4, ALogP 3.18, HBA 8, HBD 1, PSA 83.96, QED 0.62
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(OC)c([N+](=O)[O-])c3)c2c2c1OCCO2
InChIKey: KTXKGFHGOIKTLE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 428.4, ALogP 3.09, HBA 10, HBD 1, PSA 127.1, QED 0.32
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(C)c([N+](=O)[O-])c3)c2c2c1OCCO2
InChIKey: FSRMUDDPGLEQSI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 74.6 nM (pChEMBL 7.130000114440918)
Descriptors: MW 412.4, ALogP 3.39, HBA 9, HBD 1, PSA 117.87, QED 0.35
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(F)c(C#N)c3)c2c2c1OCCO2
InChIKey: HXQGOXYMNOCPIV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 387.8 nM (pChEMBL 6.409999847412109)
Descriptors: MW 396.38, ALogP 3.18, HBA 8, HBD 1, PSA 98.52, QED 0.63
Compound (SMILES): Fc1ccc(Nc2ncnc3cc(OCC4CCCO4)c4c(c23)OCCO4)cc1Cl
InChIKey: DYSPBKSWPGPRBB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 431.85, ALogP 4.49, HBA 7, HBD 1, PSA 74.73, QED 0.64
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCC4CCCO4)c4c(c23)OCCO4)c1
InChIKey: KCRPGGNYGKRTRF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 27.3 nM (pChEMBL 7.559999942779541)
Descriptors: MW 403.44, ALogP 3.68, HBA 7, HBD 1, PSA 74.73, QED 0.65
Compound (SMILES): CC(C)Oc1cc2ncnc(Nc3ccc(F)c([N+](=O)[O-])c3)c2c2c1OCCO2
InChIKey: JRRBFBKACYJFKD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 82.5 nM (pChEMBL 7.079999923706055)
Descriptors: MW 400.37, ALogP 3.98, HBA 8, HBD 1, PSA 108.64, QED 0.51
Compound (SMILES): Cc1ccc(Nc2ncnc3cc(OC(C)C)c4c(c23)OCCO4)cc1C#N
InChIKey: ZWNCQIXWOVNQET-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 416.1 nM (pChEMBL 6.380000114440918)
Descriptors: MW 376.42, ALogP 4.11, HBA 7, HBD 1, PSA 89.29, QED 0.73
Compound (SMILES): CC(C)Oc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2c2c1OCCO2
InChIKey: VLQWKBJABCENOH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 389.81, ALogP 4.72, HBA 6, HBD 1, PSA 65.5, QED 0.7
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OC(C)C)c4c(c23)OCCO4)c1
InChIKey: WSTBLMCKOCVKHH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 361.4, ALogP 3.91, HBA 6, HBD 1, PSA 65.5, QED 0.71
Compound (SMILES): CCOC(C)Oc1cc2ncnc(Nc3ccc(OC)c([N+](=O)[O-])c3)c2c2c1OCCO2
InChIKey: AHIUTLRONNLURJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 442.43, ALogP 3.82, HBA 10, HBD 1, PSA 127.1, QED 0.31
Compound (SMILES): CCOC(C)Oc1cc2ncnc(Nc3ccc(F)c([N+](=O)[O-])c3)c2c2c1OCCO2
InChIKey: KPOWUQIMHGWQLY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 232.3 nM (pChEMBL 6.630000114440918)
Descriptors: MW 430.39, ALogP 3.95, HBA 9, HBD 1, PSA 117.87, QED 0.34
Compound (SMILES): Nc1cccc(-c2cccc(-c3cn[nH]c3N)c2)c1
InChIKey: XJQYSQDWCYFLKB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 250.31, ALogP 2.91, HBA 3, HBD 3, PSA 80.72, QED 0.61
Compound (SMILES): Nc1cccc(-c2cccc(-c3c(-c4ccc(O)cc4)n[nH]c3N)c2)c1
InChIKey: BUIBXSQEEVVBFQ-UHFFFAOYSA-N
Target: Methyl-branched lipid omega-hydroxylase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WPP3
Assay: Binding affinity to Mycobacterium tuberculosis N-terminal His6-tagged CYP124 expressed in Escherichia coli C41 (DE3) cells by UV-visible spectroscopy
Measurement: Kd = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 342.4, ALogP 4.28, HBA 4, HBD 4, PSA 100.95, QED 0.42
Compound (SMILES): Oc1ccc(CNc2[nH]nc(-c3ccc(O)cc3)c2-c2ccc(O)cc2)cc1
InChIKey: YRRFETZFOOWFGO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using mephenytoin as substrate by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 373.41, ALogP 4.47, HBA 5, HBD 5, PSA 101.4, QED 0.36
Compound (SMILES): CCOC(C)Oc1cc2ncnc(Nc3ccc(C)c(C#N)c3)c2c2c1OCCO2
InChIKey: IXEYRVNJMLKDSE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 406.44, ALogP 4.09, HBA 8, HBD 1, PSA 98.52, QED 0.61
Compound (SMILES): COCC(C)Oc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2c2c1OCCO2
InChIKey: QXBBWXNHVHJSBC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 247.2 nM (pChEMBL 6.610000133514404)
Descriptors: MW 419.84, ALogP 4.35, HBA 7, HBD 1, PSA 74.73, QED 0.64
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OC(C)COC)c4c(c23)OCCO4)c1
InChIKey: AIVRNQLIHRYIBB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 473.6 nM (pChEMBL 6.329999923706055)
Descriptors: MW 391.43, ALogP 3.54, HBA 7, HBD 1, PSA 74.73, QED 0.64
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OC4CCOCC4)c4c(c23)OCCO4)c1
InChIKey: OGWFAERQSXEIRH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 57.8 nM (pChEMBL 7.239999771118164)
Descriptors: MW 403.44, ALogP 3.68, HBA 7, HBD 1, PSA 74.73, QED 0.67
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-c4ccncc4)cc3)c2)c1
InChIKey: DJFZAXDZXZYJRN-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 697 nM (pChEMBL 6.159999847412109)
Descriptors: MW 424.46, ALogP 4.07, HBA 5, HBD 2, PSA 107.2, QED 0.46
Compound (SMILES): C#Cc1ccc(C(=O)Nc2cccc(COc3cncc(C(N)=O)c3)c2)cc1
InChIKey: VGESZNLHGXSFOW-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 371.4, ALogP 2.99, HBA 4, HBD 2, PSA 94.31, QED 0.65
Compound (SMILES): COC(=O)c1ccc(C(=O)Nc2cccc(COc3cncc(C(N)=O)c3)c2)cc1
InChIKey: INBCVOZJQNKFQR-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 405.41, ALogP 2.8, HBA 6, HBD 2, PSA 120.61, QED 0.58
Compound (SMILES): NC(=O)c1ccc(C(=O)Nc2cccc(COc3cncc(C(N)=O)c3)c2)cc1
InChIKey: RDIJGHJHZPQSKV-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 7350 nM (pChEMBL 5.130000114440918)
Descriptors: MW 390.4, ALogP 2.11, HBA 5, HBD 3, PSA 137.4, QED 0.57
Compound (SMILES): CNC(=O)c1ccc(C(=O)Nc2cccc(COc3cncc(C(N)=O)c3)c2)cc1
InChIKey: PBDKDQJQALZKQM-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 404.43, ALogP 2.37, HBA 5, HBD 3, PSA 123.41, QED 0.56
Compound (SMILES): CN(C)C(=O)c1ccc(C(=O)Nc2cccc(COc3cncc(C(N)=O)c3)c2)cc1
InChIKey: HUIKAUGPUZPNOW-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 5580 nM (pChEMBL 5.25)
Descriptors: MW 418.45, ALogP 2.71, HBA 5, HBD 2, PSA 114.62, QED 0.61
Compound (SMILES): CC(=O)Nc1ccc(C(=O)Nc2cccc(COc3cncc(C(N)=O)c3)c2)cc1
InChIKey: KGGDGHGCXBYPKQ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 404.43, ALogP 2.97, HBA 5, HBD 3, PSA 123.41, QED 0.56
Compound (SMILES): CC(=O)c1ccc(C(=O)Nc2cccc(COc3cncc(C(N)=O)c3)c2)cc1
InChIKey: IKFAYJBAZGITET-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 389.41, ALogP 3.21, HBA 5, HBD 2, PSA 111.38, QED 0.6
Compound (SMILES): CNc1ccc(C(=O)Nc2cccc(COc3cncc(C(N)=O)c3)c2)cc1
InChIKey: VSKPQUNFGGVLJD-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 5620 nM (pChEMBL 5.25)
Descriptors: MW 376.42, ALogP 3.05, HBA 5, HBD 3, PSA 106.34, QED 0.59
Compound (SMILES): CCNc1ccc(C(=O)Nc2cccc(COc3cncc(C(N)=O)c3)c2)cc1
InChIKey: BDYWFVXKSYJXAM-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 5590 nM (pChEMBL 5.25)
Descriptors: MW 390.44, ALogP 3.44, HBA 5, HBD 3, PSA 106.34, QED 0.55
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2cccc(COc3cncc(C(N)=O)c3)c2)cc1
InChIKey: HRSXIKPVKMZYNS-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 7510 nM (pChEMBL 5.119999885559082)
Descriptors: MW 390.44, ALogP 3.08, HBA 5, HBD 2, PSA 97.55, QED 0.65
Compound (SMILES): CCN(CC)c1ccc(C(=O)Nc2cccc(COc3cncc(C(N)=O)c3)c2)cc1
InChIKey: RFLJWILYPCMXQN-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 8190 nM (pChEMBL 5.090000152587891)
Descriptors: MW 418.5, ALogP 3.86, HBA 5, HBD 2, PSA 97.55, QED 0.55
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(N4CCCC4)cc3)c2)c1
InChIKey: WWLLRRNFQSKTBZ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 416.48, ALogP 3.61, HBA 5, HBD 2, PSA 97.55, QED 0.61
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(N4CCCCC4)cc3)c2)c1
InChIKey: VCVRJCMZGFGSQF-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 430.51, ALogP 4, HBA 5, HBD 2, PSA 97.55, QED 0.59
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(N4CCOCC4)cc3)c2)c1
InChIKey: VKLKXFOZNHEBSW-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of full length human recombinant N-terminal His6-tagged SIRT2 expressed in Escherichia coli BL21(DE3) cells using Ac-RHK-K(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition by fluorescence analysis in presence of NAD+
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 432.48, ALogP 2.85, HBA 6, HBD 2, PSA 106.78, QED 0.59
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(N4CCNCC4)cc3)c2)c1
InChIKey: GMZDEAOPWMNJSR-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 431.5, ALogP 2.42, HBA 6, HBD 3, PSA 109.58, QED 0.53
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccccn3)c2)c1
InChIKey: KYNLYZVRVJTFBT-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 348.36, ALogP 2.41, HBA 5, HBD 2, PSA 107.2, QED 0.71
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3cccnc3)c2)c1
InChIKey: IVBPXGGEMYKABX-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of full length human recombinant N-terminal His6-tagged SIRT2 expressed in Escherichia coli BL21(DE3) cells using Ac-RHK-K(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition by fluorescence analysis in presence of NAD+
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 348.36, ALogP 2.41, HBA 5, HBD 2, PSA 107.2, QED 0.71
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccncc3)c2)c1
InChIKey: RQQBJIXYKIFFPH-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of full length human recombinant N-terminal His6-tagged SIRT2 expressed in Escherichia coli BL21(DE3) cells using Ac-RHK-K(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition by fluorescence analysis in presence of NAD+
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 348.36, ALogP 2.41, HBA 5, HBD 2, PSA 107.2, QED 0.71
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccncn3)c2)c1
InChIKey: LGLJXVBXVSEOEC-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 9660 nM (pChEMBL 5.010000228881836)
Descriptors: MW 349.35, ALogP 1.8, HBA 6, HBD 2, PSA 120.09, QED 0.7
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccnnc3)c2)c1
InChIKey: QGNCPSJVKVMICO-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 6860 nM (pChEMBL 5.159999847412109)
Descriptors: MW 349.35, ALogP 1.8, HBA 6, HBD 2, PSA 120.09, QED 0.7
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3cnccn3)c2)c1
InChIKey: JBECMNZOKHEDLR-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 9040 nM (pChEMBL 5.039999961853027)
Descriptors: MW 349.35, ALogP 1.8, HBA 6, HBD 2, PSA 120.09, QED 0.7
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3cccnn3)c2)c1
InChIKey: HJEXHTSTARDCNB-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 7320 nM (pChEMBL 5.130000114440918)
Descriptors: MW 349.35, ALogP 1.8, HBA 6, HBD 2, PSA 120.09, QED 0.7
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)/C=C/c3ccccn3)c2)c1
InChIKey: BNZPGFGBGAMYIQ-BQYQJAHWSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 374.4, ALogP 2.81, HBA 5, HBD 2, PSA 107.2, QED 0.62
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)/C=C/c3cccnc3)c2)c1
InChIKey: JODAZKXCKQPFER-VOTSOKGWSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 374.4, ALogP 2.81, HBA 5, HBD 2, PSA 107.2, QED 0.62
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)/C=C/c3ccncc3)c2)c1
InChIKey: OYOYHWZNZNJDLA-SNAWJCMRSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 723 nM (pChEMBL 6.139999866485596)
Descriptors: MW 374.4, ALogP 2.81, HBA 5, HBD 2, PSA 107.2, QED 0.62
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-c4ccccc4)nc3)c2)c1
InChIKey: OSWWHUFRYVMBLP-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 5850 nM (pChEMBL 5.230000019073486)
Descriptors: MW 424.46, ALogP 4.07, HBA 5, HBD 2, PSA 107.2, QED 0.46
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5ccccc5)cc34)c(NC3CCOCC3)c2)CC1
InChIKey: JBRATJAZJLQBMD-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR (unknown origin) in presence of gamma33-ATP
Measurement: IC50 = 1489 nM (pChEMBL 5.829999923706055)
Descriptors: MW 524.67, ALogP 4.75, HBA 6, HBD 3, PSA 85.52, QED 0.32
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cccc(F)c5)cc34)c(NC3CCOCC3)c2)CC1
InChIKey: GMAZSCDBFSDVRI-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR (unknown origin) in presence of gamma33-ATP
Measurement: IC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 542.66, ALogP 4.89, HBA 6, HBD 3, PSA 85.52, QED 0.31
Compound (SMILES): CN(C)CCN(C)C(=O)c1ccc(C(=O)Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c(NC2CCOCC2)c1
InChIKey: ZIPMVFDKNBGKAT-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR (unknown origin) in presence of gamma33-ATP
Measurement: IC50 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 590.68, ALogP 4.91, HBA 6, HBD 3, PSA 102.59, QED 0.24
Compound (SMILES): O=C(Nc1n[nH]c2ccc(Cc3cc(F)cc(F)c3)cc12)c1ccc(N2CCNCC2)cc1NC1CCOCC1
InChIKey: SKXAZUOZHANICG-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR (unknown origin) in presence of gamma33-ATP
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 546.62, ALogP 4.68, HBA 6, HBD 4, PSA 94.31, QED 0.27
Compound (SMILES): O=C(Nc1n[nH]c2ccc(Cc3cc(F)cc(F)c3)cc12)c1ccc(CN2CCCCC2)cc1NC1CCOCC1
InChIKey: QDOTUHIGOCRMSM-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR (unknown origin) in presence of gamma33-ATP
Measurement: IC50 = 653 nM (pChEMBL 6.179999828338623)
Descriptors: MW 559.66, ALogP 6.26, HBA 5, HBD 3, PSA 82.28, QED 0.24
Compound (SMILES): CN1CCC(Oc2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1
InChIKey: TYYJYNQSJRUHFJ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR (unknown origin) in presence of gamma33-ATP
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 575.66, ALogP 5.75, HBA 6, HBD 3, PSA 91.51, QED 0.25
Compound (SMILES): NC[C@H]1CC[C@H](c2c[nH]cn2)C1
InChIKey: OCAVWRASUZEXJS-YUMQZZPRSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in sf9 cell membrane co-expressing mammalian Galphai2 and Gbeta1gamma2 incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 165.24, ALogP 1.25, HBA 2, HBD 2, PSA 54.7, QED 0.69
Compound (SMILES): NC[C@@H]1CC[C@H](c2c[nH]cn2)C1
InChIKey: OCAVWRASUZEXJS-SFYZADRCSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in sf9 cell membrane co-expressing mammalian Galphai2 and Gbeta1gamma2 incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 165.24, ALogP 1.25, HBA 2, HBD 2, PSA 54.7, QED 0.69
Compound (SMILES): CN/C(=N\C#N)NC[C@H]1CC[C@H](c2c[nH]cn2)C1
InChIKey: WYMMYOFAUJTQKL-UWVGGRQHSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]tiotidine from human histamine H2 receptor expressed in sf9 cell membrane co-expressing Gsalphas incubated for 60 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 246.32, ALogP 0.94, HBA 3, HBD 3, PSA 88.89, QED 0.42
Compound (SMILES): CN/C(=N\C#N)NC[C@@H]1CC[C@H](c2c[nH]cn2)C1
InChIKey: WYMMYOFAUJTQKL-ZJUUUORDSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]tiotidine from human histamine H2 receptor expressed in sf9 cell membrane co-expressing Gsalphas incubated for 60 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 246.32, ALogP 0.94, HBA 3, HBD 3, PSA 88.89, QED 0.42
Compound (SMILES): N#C/N=C(\NC[C@H]1CC[C@H](c2c[nH]cn2)C1)NC1CC1
InChIKey: ACIIRLLKFPZHTL-QWRGUYRKSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in sf9 cell membrane co-expressing mammalian Galphai2 and Gbeta1gamma2 incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 272.36, ALogP 1.47, HBA 3, HBD 3, PSA 88.89, QED 0.44
Compound (SMILES): N#C/N=C(\NC[C@@H]1CC[C@H](c2c[nH]cn2)C1)NC1CC1
InChIKey: ACIIRLLKFPZHTL-MNOVXSKESA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in sf9 cell membrane co-expressing mammalian Galphai2 and Gbeta1gamma2 incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 272.36, ALogP 1.47, HBA 3, HBD 3, PSA 88.89, QED 0.44
Compound (SMILES): CC(C)CN/C(=N/C#N)NC[C@H]1CC[C@H](c2c[nH]cn2)C1
InChIKey: HMNHLBCXNSUALM-STQMWFEESA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in sf9 cell membrane co-expressing mammalian Galphai2 and Gbeta1gamma2 incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 288.4, ALogP 1.97, HBA 3, HBD 3, PSA 88.89, QED 0.44
Compound (SMILES): CC(C)CN/C(=N/C#N)NC[C@@H]1CC[C@H](c2c[nH]cn2)C1
InChIKey: HMNHLBCXNSUALM-OLZOCXBDSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in sf9 cell membrane co-expressing mammalian Galphai2 and Gbeta1gamma2 incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 288.4, ALogP 1.97, HBA 3, HBD 3, PSA 88.89, QED 0.44
Compound (SMILES): Cc1nnc2ncc3c(n12)CN([C@H]1CC[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C1)C3
InChIKey: BODWWFCPUUAGKO-JCGVRSQUSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 402.42, ALogP 2.83, HBA 6, HBD 1, PSA 72.34, QED 0.67
Compound (SMILES): Cc1nc2ncc3c(n2n1)CN([C@H]1CC[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C1)C3
InChIKey: OJFSBKDDVWJMOU-JCGVRSQUSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 402.42, ALogP 2.83, HBA 6, HBD 1, PSA 72.34, QED 0.67
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cnc4nnc(C5CC5)n4c3C2)CC[C@@H]1c1cc(F)c(F)cc1F
InChIKey: HFUIIUHINNYZIC-KSMMKXTCSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 428.46, ALogP 3.4, HBA 6, HBD 1, PSA 72.34, QED 0.65
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cnc4nc(C5CC5)nn4c3C2)CC[C@@H]1c1cc(F)c(F)cc1F
InChIKey: PVWNTNVPPWCQAH-KSMMKXTCSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 428.46, ALogP 3.4, HBA 6, HBD 1, PSA 72.34, QED 0.65
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3nn4cccnc4c3C2)CC[C@@H]1c1cc(F)ccc1F
InChIKey: HAJWXTFZZCDBAH-IYOUNJFTSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 369.42, ALogP 2.99, HBA 5, HBD 1, PSA 59.45, QED 0.75
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3nn4cccnc4c3C2)CC[C@@H]1c1cc(F)c(F)cc1F
InChIKey: IFNNFCXXDBDDHG-IUUKEHGRSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 387.41, ALogP 3.13, HBA 5, HBD 1, PSA 59.45, QED 0.69
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3nn4cccnc4c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: CEOQJSZJQDMDFU-PZPSRYQVSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 371.39, ALogP 2.18, HBA 6, HBD 1, PSA 68.68, QED 0.75
Compound (SMILES): Cc1ccn2nc3c(c2n1)CN([C@H]1CC[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C1)C3
InChIKey: JFPRYAZBGQMKNO-QUJCMNEKSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 401.44, ALogP 3.43, HBA 5, HBD 1, PSA 59.45, QED 0.67
Compound (SMILES): Cc1ccn2nc3c(c2n1)CN([C@H]1CO[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C1)C3
InChIKey: QZZSCRGUGISYCP-XTDINYQCSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 403.41, ALogP 2.63, HBA 6, HBD 1, PSA 68.68, QED 0.67
Compound (SMILES): Cc1ccn2nc3c(c2n1)CN([C@H]1CO[C@H](c2cc(F)ccc2F)[C@@H](N)C1)C3
InChIKey: PWUZFAOLNAPJQJ-XVGQJIODSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 385.42, ALogP 2.49, HBA 6, HBD 1, PSA 68.68, QED 0.73
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3nn4ccc(C(F)(F)F)nc4c3C2)CC[C@@H]1c1cc(F)c(F)cc1F
InChIKey: BYUIFKFIYQUVLS-RVPKQNPDSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 455.41, ALogP 4.14, HBA 5, HBD 1, PSA 59.45, QED 0.47
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3nn4ccc(C(F)(F)F)nc4c3C2)CO[C@@H]1c1cc(F)c(F)cc1F
InChIKey: ZEKKANWWDPERCI-AHRODOEDSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 457.38, ALogP 3.34, HBA 6, HBD 1, PSA 68.68, QED 0.47
Compound (SMILES): Cc1ccnc2c3c(nn12)CN([C@H]1CC[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C1)C3
InChIKey: WGVKSZJIOUBWHS-QUJCMNEKSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 401.44, ALogP 3.43, HBA 5, HBD 1, PSA 59.45, QED 0.67
Compound (SMILES): Cc1ccnc2c3c(nn12)CN([C@H]1CO[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C1)C3
InChIKey: WHCJCQWHYSCOHH-XTDINYQCSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 403.41, ALogP 2.63, HBA 6, HBD 1, PSA 68.68, QED 0.67
Compound (SMILES): Cc1ccnc2c3c(nn12)CN([C@H]1CO[C@H](c2cc(F)ccc2F)[C@@H](N)C1)C3
InChIKey: SSWGKXPIZVHKDL-XVGQJIODSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 385.42, ALogP 2.49, HBA 6, HBD 1, PSA 68.68, QED 0.73
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3nn4c(C(F)(F)F)ccnc4c3C2)CC[C@@H]1c1cc(F)c(F)cc1F
InChIKey: AJGKSIDNLVRWTM-RVPKQNPDSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 455.41, ALogP 4.14, HBA 5, HBD 1, PSA 59.45, QED 0.47
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3nn4c(C(F)(F)F)ccnc4c3C2)CO[C@@H]1c1cc(F)c(F)cc1F
InChIKey: JHEKTHAQCDMXQW-AHRODOEDSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 457.38, ALogP 3.34, HBA 6, HBD 1, PSA 68.68, QED 0.47
Compound (SMILES): Cc1cc(C(F)(F)F)nc2c3c(nn12)CN([C@H]1CC[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C1)C3
InChIKey: BYJHDAVFQKJWLQ-IUUKEHGRSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 469.43, ALogP 4.45, HBA 5, HBD 1, PSA 59.45, QED 0.45
Compound (SMILES): Cc1cc(O)n2nc3c(c2n1)CN([C@H]1CO[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C1)C3
InChIKey: WUGCBDASWSNLFX-ULMSCDGUSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 419.41, ALogP 2.33, HBA 7, HBD 2, PSA 88.91, QED 0.62
Compound (SMILES): Cc1cc(O)nc2c3c(nn12)CN([C@H]1CO[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C1)C3
InChIKey: KVJVRMPBHYYUQT-ULMSCDGUSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 419.41, ALogP 2.33, HBA 7, HBD 2, PSA 88.91, QED 0.62
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3nn4cncnc4c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: LTBCPIBMWKEHEN-XQAQDONZSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 372.38, ALogP 1.58, HBA 7, HBD 1, PSA 81.57, QED 0.74
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3nn4nccnc4c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: LRWYEPLNZNSEKG-XQAQDONZSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 372.38, ALogP 1.58, HBA 7, HBD 1, PSA 81.57, QED 0.74
Compound (SMILES): N[C@H]1C[C@H](N2Cc3nn4cccnc4c3C2)CC[C@@H]1c1cc(F)ccc1F
InChIKey: HAJWXTFZZCDBAH-LBTNJELSSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 369.42, ALogP 2.99, HBA 5, HBD 1, PSA 59.45, QED 0.75
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-c4ccco4)nc3)c2)c1
InChIKey: YSGGMROQSUCDHW-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 7120 nM (pChEMBL 5.150000095367432)
Descriptors: MW 414.42, ALogP 3.67, HBA 6, HBD 2, PSA 120.34, QED 0.48
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-n4cccc4)nc3)c2)c1
InChIKey: HIGLNVUGGTYINC-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 413.44, ALogP 3.2, HBA 6, HBD 2, PSA 112.13, QED 0.48
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-n4cccn4)nc3)c2)c1
InChIKey: HOBAVKBDXYADDX-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 414.43, ALogP 2.59, HBA 7, HBD 2, PSA 125.02, QED 0.48
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-c4cccnc4)c(F)c3)c2)c1
InChIKey: WBJZSBCTXYEYEI-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 442.45, ALogP 4.21, HBA 5, HBD 2, PSA 107.2, QED 0.45
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-c4ccncc4)c(F)c3)c2)c1
InChIKey: UGGZCFOGXLFKGL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 442.45, ALogP 4.21, HBA 5, HBD 2, PSA 107.2, QED 0.45
Compound (SMILES): N#CCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: HQSRTSNGRWFCQM-SANMLTNESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K using Cbz-Leu-Arg-AMC as substrate incubated for 30 mins measured for 20 mins by spectrofluorometrical analysis
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 433.51, ALogP 4.49, HBA 3, HBD 2, PSA 81.99, QED 0.42
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: LJZGCVPFHDAQAO-QFIPXVFZSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Abz-Gly-Ile-Val-Arg-Ala-Lys(Dnp)-OH as substrate at pH 4.5 incubated for 30 mins measured for 10 mins by photometrical analysis
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 462.35, ALogP 4.1, HBA 3, HBD 2, PSA 81.99, QED 0.52
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(-c2ccccc2)c1)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: VXVZNAONGYYQJK-NDEPHWFRSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K using Cbz-Leu-Arg-AMC as substrate incubated for 30 mins measured for 20 mins by spectrofluorometrical analysis
Measurement: Ki = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 459.55, ALogP 5, HBA 3, HBD 2, PSA 81.99, QED 0.36
Compound (SMILES): N#C[C@H](COCc1cn(CC(=O)O)nn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: HNJNOSIQKQJWAG-IRLDBZIGSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K using Cbz-Leu-Arg-AMC as substrate incubated for 30 mins measured for 20 mins by spectrofluorometrical analysis
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 506.52, ALogP 1.43, HBA 9, HBD 3, PSA 168.46, QED 0.31
Compound (SMILES): N#C[C@H](COCc1cn(CCC(=O)O)nn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: JYIZNXQVPSOTAR-GGAORHGYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L using Cbz-Phe-Arg-pNA as substrate incubated for 30 mins measured for 20 mins by photometrical analysis
Measurement: Ki = 1.27 nM (pChEMBL 8.899999618530273)
Descriptors: MW 520.55, ALogP 1.82, HBA 9, HBD 3, PSA 168.46, QED 0.29