lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1-c1ccc2nc(N)c(CC(C(=O)NCC3CCCCC3)C(C)C)cc2c1
InChIKey: MUOYKKPOPPKXNF-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 after 60 mins by FRET assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 443.64, ALogP 6.3, HBA 3, HBD 2, PSA 68.01, QED 0.45
Compound (SMILES): CCCC(Cc1cc2cc(-c3ccccc3C)ccc2nc1N)C(=O)NCC1CCCCC1
InChIKey: KSRGIPYZQZCBMH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 after 60 mins by FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 443.64, ALogP 6.45, HBA 3, HBD 2, PSA 68.01, QED 0.42
Compound (SMILES): Cc1ccccc1-c1ccc2nc(N)c(C[C@@H](C)C(=O)NCCC(C)(C)C)cc2c1
InChIKey: AHRZKIYTKFDQGC-GOSISDBHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 after 60 mins by FRET assay
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 403.57, ALogP 5.52, HBA 3, HBD 2, PSA 68.01, QED 0.57
Compound (SMILES): Cc1ccccc1-c1ccc2nc(N)c(C[C@@H](C)C(=O)NCc3ccccc3)cc2c1
InChIKey: USPPVRYTYZVYSL-LJQANCHMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 after 60 mins by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 409.53, ALogP 5.29, HBA 3, HBD 2, PSA 68.01, QED 0.45
Compound (SMILES): Cc1ccccc1-c1ccc2nc(N)c(CC(C)C(=O)NCc3cccnc3)cc2c1
InChIKey: NPNWFUIRKKRIEZ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 after 60 mins by FRET assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 410.52, ALogP 4.68, HBA 4, HBD 2, PSA 80.9, QED 0.48
Compound (SMILES): Cc1ccccc1-c1ccc2nc(N)c(CC(C)C(=O)NCc3cncs3)cc2c1
InChIKey: KSWWBLYGIZHTMF-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 after 60 mins by FRET assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 416.55, ALogP 4.74, HBA 5, HBD 2, PSA 80.9, QED 0.48
Compound (SMILES): Cc1ccccc1-c1ccc2nc(N)c(C[C@@H](C)C(=O)NCc3cnccn3)cc2c1
InChIKey: YENQOHPBORWMLX-QGZVFWFLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 after 60 mins by FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 411.51, ALogP 4.08, HBA 5, HBD 2, PSA 93.79, QED 0.5
Compound (SMILES): Cc1ccccc1-c1ccc2nc(N)c(C[C@@H](C)C(=O)NCC3CCOCC3)cc2c1
InChIKey: ZZLASUXQDJCLCY-GOSISDBHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 after 60 mins by FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 417.55, ALogP 4.51, HBA 4, HBD 2, PSA 77.24, QED 0.62
Compound (SMILES): Cc1ccccc1-c1ccc2nc(N)c(C[C@@H](C)C(=O)N[C@@H]3CCOC(C)(C)C3)cc2c1
InChIKey: QMSHBBGXSXAGOO-XMSQKQJNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 after 60 mins by FRET assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 431.58, ALogP 5.04, HBA 4, HBD 2, PSA 77.24, QED 0.59
Compound (SMILES): Cc1cccnc1-c1ccc2nc(N)c(C[C@@H](C)C(=O)NCCC(C)(C)C)cc2c1
InChIKey: ZVOWIRUWKAUSAB-QGZVFWFLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 after 60 mins by FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 404.56, ALogP 4.92, HBA 4, HBD 2, PSA 80.9, QED 0.61
Compound (SMILES): C[C@H](Cc1cc2cc(-c3ncccc3Cl)ccc2nc1N)C(=O)NCCC(C)(C)C
InChIKey: KJTIMMBPKQWGQS-OAHLLOKOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 after 60 mins by FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 424.98, ALogP 5.26, HBA 4, HBD 2, PSA 80.9, QED 0.56
Compound (SMILES): COc1cccnc1-c1ccc2nc(N)c(CC(C)C(=O)NCCC(C)(C)C)cc2c1
InChIKey: XRTJBGHFZMXONU-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 after 60 mins by FRET assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 420.56, ALogP 4.62, HBA 5, HBD 2, PSA 90.13, QED 0.58
Compound (SMILES): CC(Cc1cc2cc(-c3ncccc3C#N)ccc2nc1N)C(=O)NCCC(C)(C)C
InChIKey: HYWGNSXXNDFBQD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 after 60 mins by FRET assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 415.54, ALogP 4.48, HBA 5, HBD 2, PSA 104.69, QED 0.62
Compound (SMILES): CC(=O)c1ccccc1-c1ccc2nc(N)c(CC(C)C(=O)NCCC(C)(C)C)cc2c1
InChIKey: SZARSNWHVAWQRF-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 after 60 mins by FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 431.58, ALogP 5.42, HBA 4, HBD 2, PSA 85.08, QED 0.49
Compound (SMILES): CC[C@@H](NC(=O)c1ccc2c(c1)ncn2Cc1ccccn1)c1ccccc1
InChIKey: SEXIUONDQVAOJI-HXUWFJFHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma by luciferase reporter gene assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 370.46, ALogP 4.36, HBA 4, HBD 1, PSA 59.81, QED 0.55
Compound (SMILES): CC[C@@H](NC(=O)c1ccc2c(c1)ncn2Cc1cccnc1)c1ccccc1
InChIKey: OSOCACJSXDIGCJ-HXUWFJFHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma by luciferase reporter gene assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 370.46, ALogP 4.36, HBA 4, HBD 1, PSA 59.81, QED 0.55
Compound (SMILES): CC[C@@H](NC(=O)c1ccc2c(c1)ncn2Cc1ccncc1)c1ccccc1
InChIKey: KLECJQJFEHFTKX-HXUWFJFHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma by luciferase reporter gene assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 370.46, ALogP 4.36, HBA 4, HBD 1, PSA 59.81, QED 0.55
Compound (SMILES): CC[C@@H](NC(=O)c1ccc2c(c1)ncn2Cc1ncccc1Cl)c1ccccc1
InChIKey: MGWLGPGPYSAHTE-LJQANCHMSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma by luciferase reporter gene assay
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 404.9, ALogP 5.01, HBA 4, HBD 1, PSA 59.81, QED 0.49
Compound (SMILES): CC[C@@H](NC(=O)c1ccc2c(c1)ncn2Cc1ccc(Cl)cn1)c1ccccc1
InChIKey: LBLZIBHKMPAHFO-HXUWFJFHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma by luciferase reporter gene assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 404.9, ALogP 5.01, HBA 4, HBD 1, PSA 59.81, QED 0.49
Compound (SMILES): CC[C@@H](NC(=O)c1ccc2c(c1)ncn2Cc1ncc(Cl)cc1Cl)c1ccccc1
InChIKey: YJQCTVLHCNIJAL-LJQANCHMSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma by luciferase reporter gene assay
Measurement: EC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 439.35, ALogP 5.67, HBA 4, HBD 1, PSA 59.81, QED 0.42
Compound (SMILES): CC[C@@H](NC(=O)c1ccc2c(c1)ncn2Cc1ncc(F)cc1F)c1ccccc1
InChIKey: PIHRJUVRNRHPAG-LJQANCHMSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 406.44, ALogP 4.64, HBA 4, HBD 1, PSA 59.81, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)CC1CCNC1=O
InChIKey: QYENXTYKACLCGO-FQECFTEESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease by FRET assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 403.48, ALogP 1.54, HBA 5, HBD 3, PSA 113.6, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCNC1=O)C(=O)C(=O)NC(C)C
InChIKey: WEDBUGQXVOOKOK-YPJRHXLCSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease by FRET assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 488.59, ALogP 1.43, HBA 6, HBD 4, PSA 142.7, QED 0.33
Compound (SMILES): Cc1ccc(C2=NN(c3nc(-c4ccccc4)cs3)C(c3ccc(F)cc3)C2)cc1C
InChIKey: MHDGMURJDSJVEZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant (His)6-tagged EGFR cytoplasmic domain (645-1186) autophosphorylation pre-incubated for 10 mins measured after 1 hrs by DELFIA based time-resolved fluorimetry assay
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 427.55, ALogP 6.92, HBA 4, HBD 0, PSA 28.49, QED 0.35
Compound (SMILES): Cc1ccc(C2=NN(c3nc(-c4ccccc4)cs3)C(c3ccc(Cl)cc3)C2)cc1C
InChIKey: YZVSCCMTUKESSP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant (His)6-tagged EGFR cytoplasmic domain (645-1186) autophosphorylation pre-incubated for 10 mins measured after 1 hrs by DELFIA based time-resolved fluorimetry assay
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 444, ALogP 7.44, HBA 4, HBD 0, PSA 28.49, QED 0.33
Compound (SMILES): Cc1ccc(C2=NN(c3nc(-c4ccccc4)cs3)C(c3ccc(Br)cc3)C2)cc1C
InChIKey: WTQCDHFIIOTHOI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant (His)6-tagged EGFR cytoplasmic domain (645-1186) autophosphorylation pre-incubated for 10 mins measured after 1 hrs by DELFIA based time-resolved fluorimetry assay
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 488.45, ALogP 7.55, HBA 4, HBD 0, PSA 28.49, QED 0.3
Compound (SMILES): Cc1ccc(C2CC(c3ccc(C)c(C)c3)=NN2c2nc(-c3ccccc3)cs2)cc1
InChIKey: NSYQOBBFAGLGJV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant (His)6-tagged EGFR cytoplasmic domain (645-1186) autophosphorylation pre-incubated for 10 mins measured after 1 hrs by DELFIA based time-resolved fluorimetry assay
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 423.59, ALogP 7.09, HBA 4, HBD 0, PSA 28.49, QED 0.35
Compound (SMILES): COc1ccc(C2CC(c3ccc(C)c(C)c3)=NN2c2nc(-c3ccccc3)cs2)cc1
InChIKey: YBUVLRVXWRFFPY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant (His)6-tagged EGFR cytoplasmic domain (645-1186) autophosphorylation pre-incubated for 10 mins measured after 1 hrs by DELFIA based time-resolved fluorimetry assay
Measurement: IC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 439.58, ALogP 6.79, HBA 5, HBD 0, PSA 37.72, QED 0.34
Compound (SMILES): Cc1ccc(C2=NN(c3nc(-c4ccccc4)cs3)C(c3ccc(O)cc3)C2)cc1C
InChIKey: FJWFYMMJHWZSLX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant (His)6-tagged EGFR cytoplasmic domain (645-1186) autophosphorylation pre-incubated for 10 mins measured after 1 hrs by DELFIA based time-resolved fluorimetry assay
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 425.56, ALogP 6.49, HBA 5, HBD 1, PSA 48.72, QED 0.41
Compound (SMILES): Cc1ccc(C2=NN(c3nc(-c4ccccc4)cs3)C(c3ccc([N+](=O)[O-])cc3)C2)cc1C
InChIKey: IQMDGCPCDZCCJY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant (His)6-tagged EGFR cytoplasmic domain (645-1186) autophosphorylation pre-incubated for 10 mins measured after 1 hrs by DELFIA based time-resolved fluorimetry assay
Measurement: IC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 454.56, ALogP 6.69, HBA 6, HBD 0, PSA 71.63, QED 0.25
Compound (SMILES): Cc1ccc(C2=NN(c3nc(-c4ccc(Cl)cc4)cs3)C(c3ccc(F)cc3)C2)cc1C
InChIKey: VODHFVQXNNHRCV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant (His)6-tagged EGFR cytoplasmic domain (645-1186) autophosphorylation pre-incubated for 10 mins measured after 1 hrs by DELFIA based time-resolved fluorimetry assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 461.99, ALogP 7.58, HBA 4, HBD 0, PSA 28.49, QED 0.31
Compound (SMILES): Cc1ccc(C2=NN(c3nc(-c4ccc(Cl)cc4)cs3)C(c3ccc(Cl)cc3)C2)cc1C
InChIKey: SMRJCFJKLGDGNN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant (His)6-tagged EGFR cytoplasmic domain (645-1186) autophosphorylation pre-incubated for 10 mins measured after 1 hrs by DELFIA based time-resolved fluorimetry assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 478.45, ALogP 8.09, HBA 4, HBD 0, PSA 28.49, QED 0.3
Compound (SMILES): Cc1ccc(C2=NN(c3nc(-c4ccc(Cl)cc4)cs3)C(c3ccc(Br)cc3)C2)cc1C
InChIKey: BUUKIEKQOHCZPU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant (His)6-tagged EGFR cytoplasmic domain (645-1186) autophosphorylation pre-incubated for 10 mins measured after 1 hrs by DELFIA based time-resolved fluorimetry assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 522.9, ALogP 8.2, HBA 4, HBD 0, PSA 28.49, QED 0.27
Compound (SMILES): Cc1ccc(C2CC(c3ccc(C)c(C)c3)=NN2c2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIKey: HNTQVCRSRSJXFB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant (His)6-tagged EGFR cytoplasmic domain (645-1186) autophosphorylation pre-incubated for 10 mins measured after 1 hrs by DELFIA based time-resolved fluorimetry assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 458.03, ALogP 7.74, HBA 4, HBD 0, PSA 28.49, QED 0.31
Compound (SMILES): COc1ccc(C2CC(c3ccc(C)c(C)c3)=NN2c2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIKey: DEEISBGSUUROMS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant (His)6-tagged EGFR cytoplasmic domain (645-1186) autophosphorylation pre-incubated for 10 mins measured after 1 hrs by DELFIA based time-resolved fluorimetry assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 474.03, ALogP 7.44, HBA 5, HBD 0, PSA 37.72, QED 0.3
Compound (SMILES): Cc1ccc(C2=NN(c3nc(-c4ccc(Cl)cc4)cs3)C(c3ccc(O)cc3)C2)cc1C
InChIKey: FOLBKSQFUPUWKJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant (His)6-tagged EGFR cytoplasmic domain (645-1186) autophosphorylation pre-incubated for 10 mins measured after 1 hrs by DELFIA based time-resolved fluorimetry assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 460, ALogP 7.14, HBA 5, HBD 1, PSA 48.72, QED 0.35
Compound (SMILES): Cc1ccc(C2=NN(c3nc(-c4ccc(Cl)cc4)cs3)C(c3ccc([N+](=O)[O-])cc3)C2)cc1C
InChIKey: UXYRVBJYIWDPAT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant (His)6-tagged EGFR cytoplasmic domain (645-1186) autophosphorylation pre-incubated for 10 mins measured after 1 hrs by DELFIA based time-resolved fluorimetry assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 489, ALogP 7.34, HBA 6, HBD 0, PSA 71.63, QED 0.22
Compound (SMILES): Fc1ccc(C2CC(c3ccc(Br)cc3)=NN2c2nc(-c3ccccc3)cs2)cc1
InChIKey: PQRAWFCSJYTMAI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant (His)6-tagged EGFR cytoplasmic domain (645-1186) autophosphorylation pre-incubated for 10 mins measured after 1 hrs by DELFIA based time-resolved fluorimetry assay
Measurement: IC50 = 11240 nM (pChEMBL 4.949999809265137)
Descriptors: MW 478.39, ALogP 7.07, HBA 4, HBD 0, PSA 28.49, QED 0.31
Compound (SMILES): Clc1ccc(C2CC(c3ccc(Br)cc3)=NN2c2nc(-c3ccccc3)cs2)cc1
InChIKey: FMHBPDHBXGFLSQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant (His)6-tagged EGFR cytoplasmic domain (645-1186) autophosphorylation pre-incubated for 10 mins measured after 1 hrs by DELFIA based time-resolved fluorimetry assay
Measurement: IC50 = 9370 nM (pChEMBL 5.03000020980835)
Descriptors: MW 494.85, ALogP 7.58, HBA 4, HBD 0, PSA 28.49, QED 0.29
Compound (SMILES): Brc1ccc(C2=NN(c3nc(-c4ccccc4)cs3)C(c3ccc(Br)cc3)C2)cc1
InChIKey: ZYXUKXJZNIAEBV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant (His)6-tagged EGFR cytoplasmic domain (645-1186) autophosphorylation pre-incubated for 10 mins measured after 1 hrs by DELFIA based time-resolved fluorimetry assay
Measurement: IC50 = 8950 nM (pChEMBL 5.050000190734863)
Descriptors: MW 539.3, ALogP 7.69, HBA 4, HBD 0, PSA 28.49, QED 0.27
Compound (SMILES): Cc1ccc(C2CC(c3ccc(Br)cc3)=NN2c2nc(-c3ccccc3)cs2)cc1
InChIKey: BXTBYPDPYTUYEU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant (His)6-tagged EGFR cytoplasmic domain (645-1186) autophosphorylation pre-incubated for 10 mins measured after 1 hrs by DELFIA based time-resolved fluorimetry assay
Measurement: IC50 = 19640 nM (pChEMBL 4.710000038146973)
Descriptors: MW 474.43, ALogP 7.24, HBA 4, HBD 0, PSA 28.49, QED 0.31
Compound (SMILES): COc1ccc(C2CC(c3ccc(Br)cc3)=NN2c2nc(-c3ccccc3)cs2)cc1
InChIKey: LYCGTXVMSIFHFI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant (His)6-tagged EGFR cytoplasmic domain (645-1186) autophosphorylation pre-incubated for 10 mins measured after 1 hrs by DELFIA based time-resolved fluorimetry assay
Measurement: IC50 = 10170 nM (pChEMBL 4.989999771118164)
Descriptors: MW 490.43, ALogP 6.94, HBA 5, HBD 0, PSA 37.72, QED 0.3
Compound (SMILES): Oc1ccc(C2CC(c3ccc(Br)cc3)=NN2c2nc(-c3ccccc3)cs2)cc1
InChIKey: HMIHLMDJPSYUSA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant (His)6-tagged EGFR cytoplasmic domain (645-1186) autophosphorylation pre-incubated for 10 mins measured after 1 hrs by DELFIA based time-resolved fluorimetry assay
Measurement: IC50 = 22360 nM (pChEMBL 4.650000095367432)
Descriptors: MW 476.4, ALogP 6.63, HBA 5, HBD 1, PSA 48.72, QED 0.36
Compound (SMILES): O=[N+]([O-])c1ccc(C2CC(c3ccc(Br)cc3)=NN2c2nc(-c3ccccc3)cs2)cc1
InChIKey: JPQMBINQJXXPIY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant (His)6-tagged EGFR cytoplasmic domain (645-1186) autophosphorylation pre-incubated for 10 mins measured after 1 hrs by DELFIA based time-resolved fluorimetry assay
Measurement: IC50 = 15720 nM (pChEMBL 4.800000190734863)
Descriptors: MW 505.4, ALogP 6.84, HBA 6, HBD 0, PSA 71.63, QED 0.22
Compound (SMILES): Fc1ccc(C2CC(c3ccc(Br)cc3)=NN2c2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIKey: VZBPBUWDFDUEBD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant (His)6-tagged EGFR cytoplasmic domain (645-1186) autophosphorylation pre-incubated for 10 mins measured after 1 hrs by DELFIA based time-resolved fluorimetry assay
Measurement: IC50 = 24160 nM (pChEMBL 4.619999885559082)
Descriptors: MW 512.84, ALogP 7.72, HBA 4, HBD 0, PSA 28.49, QED 0.28
Compound (SMILES): Clc1ccc(-c2csc(N3N=C(c4ccc(Br)cc4)CC3c3ccc(Cl)cc3)n2)cc1
InChIKey: CRRWGHLDPMTQRL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant (His)6-tagged EGFR cytoplasmic domain (645-1186) autophosphorylation pre-incubated for 10 mins measured after 1 hrs by DELFIA based time-resolved fluorimetry assay
Measurement: IC50 = 17840 nM (pChEMBL 4.75)
Descriptors: MW 529.29, ALogP 8.24, HBA 4, HBD 0, PSA 28.49, QED 0.27
Compound (SMILES): Clc1ccc(-c2csc(N3N=C(c4ccc(Br)cc4)CC3c3ccc(Br)cc3)n2)cc1
InChIKey: DHIXLXFBSYSNJQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant (His)6-tagged EGFR cytoplasmic domain (645-1186) autophosphorylation pre-incubated for 10 mins measured after 1 hrs by DELFIA based time-resolved fluorimetry assay
Measurement: IC50 = 25740 nM (pChEMBL 4.590000152587891)
Descriptors: MW 573.74, ALogP 8.34, HBA 4, HBD 0, PSA 28.49, QED 0.25
Compound (SMILES): Cc1ccc(C2CC(c3ccc(Br)cc3)=NN2c2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIKey: SQOKKHQFCXEADP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant (His)6-tagged EGFR cytoplasmic domain (645-1186) autophosphorylation pre-incubated for 10 mins measured after 1 hrs by DELFIA based time-resolved fluorimetry assay
Measurement: IC50 = 28170 nM (pChEMBL 4.550000190734863)
Descriptors: MW 508.87, ALogP 7.89, HBA 4, HBD 0, PSA 28.49, QED 0.28
Compound (SMILES): COc1ccc(C2CC(c3ccc(Br)cc3)=NN2c2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIKey: APOTYTDQPVERBH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant (His)6-tagged EGFR cytoplasmic domain (645-1186) autophosphorylation pre-incubated for 10 mins measured after 1 hrs by DELFIA based time-resolved fluorimetry assay
Measurement: IC50 = 19830 nM (pChEMBL 4.699999809265137)
Descriptors: MW 524.87, ALogP 7.59, HBA 5, HBD 0, PSA 37.72, QED 0.27
Compound (SMILES): Oc1ccc(C2CC(c3ccc(Br)cc3)=NN2c2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIKey: GLKMCUPKQSJJGF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant (His)6-tagged EGFR cytoplasmic domain (645-1186) autophosphorylation pre-incubated for 10 mins measured after 1 hrs by DELFIA based time-resolved fluorimetry assay
Measurement: IC50 = 21520 nM (pChEMBL 4.670000076293945)
Descriptors: MW 510.84, ALogP 7.29, HBA 5, HBD 1, PSA 48.72, QED 0.31
Compound (SMILES): O=[N+]([O-])c1ccc(C2CC(c3ccc(Br)cc3)=NN2c2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIKey: AVFKEKFMIQJECL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant (His)6-tagged EGFR cytoplasmic domain (645-1186) autophosphorylation pre-incubated for 10 mins measured after 1 hrs by DELFIA based time-resolved fluorimetry assay
Measurement: IC50 = 24370 nM (pChEMBL 4.610000133514404)
Descriptors: MW 539.84, ALogP 7.49, HBA 6, HBD 0, PSA 71.63, QED 0.19
Compound (SMILES): COc1ccc(C2=NN(c3nc(-c4ccccc4)cs3)C(c3ccc(F)cc3)C2)cc1
InChIKey: BGEQFDLBLSWCBY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant (His)6-tagged EGFR cytoplasmic domain (645-1186) autophosphorylation pre-incubated for 10 mins measured after 1 hrs by DELFIA based time-resolved fluorimetry assay
Measurement: IC50 = 5710 nM (pChEMBL 5.239999771118164)
Descriptors: MW 429.52, ALogP 6.31, HBA 5, HBD 0, PSA 37.72, QED 0.37
Compound (SMILES): COc1ccc(C2=NN(c3nc(-c4ccccc4)cs3)C(c3ccc(Cl)cc3)C2)cc1
InChIKey: BSZCGYIMLQWMNM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant (His)6-tagged EGFR cytoplasmic domain (645-1186) autophosphorylation pre-incubated for 10 mins measured after 1 hrs by DELFIA based time-resolved fluorimetry assay
Measurement: IC50 = 4940 nM (pChEMBL 5.309999942779541)
Descriptors: MW 445.98, ALogP 6.83, HBA 5, HBD 0, PSA 37.72, QED 0.34
Compound (SMILES): COc1ccc(C2=NN(c3nc(-c4ccccc4)cs3)C(c3ccc(Br)cc3)C2)cc1
InChIKey: SNWZOGJDJQYMCL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant (His)6-tagged EGFR cytoplasmic domain (645-1186) autophosphorylation pre-incubated for 10 mins measured after 1 hrs by DELFIA based time-resolved fluorimetry assay
Measurement: IC50 = 5560 nM (pChEMBL 5.25)
Descriptors: MW 490.43, ALogP 6.94, HBA 5, HBD 0, PSA 37.72, QED 0.3
Compound (SMILES): COc1ccc(C2=NN(c3nc(-c4ccccc4)cs3)C(c3ccc(C)cc3)C2)cc1
InChIKey: XUCRODLSENDNGL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant (His)6-tagged EGFR cytoplasmic domain (645-1186) autophosphorylation pre-incubated for 10 mins measured after 1 hrs by DELFIA based time-resolved fluorimetry assay
Measurement: IC50 = 7480 nM (pChEMBL 5.130000114440918)
Descriptors: MW 425.56, ALogP 6.48, HBA 5, HBD 0, PSA 37.72, QED 0.37
Compound (SMILES): COc1ccc(C2=NN(c3nc(-c4ccccc4)cs3)C(c3ccc(OC)cc3)C2)cc1
InChIKey: UYTJBJPLDXRSJS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant (His)6-tagged EGFR cytoplasmic domain (645-1186) autophosphorylation pre-incubated for 10 mins measured after 1 hrs by DELFIA based time-resolved fluorimetry assay
Measurement: IC50 = 6920 nM (pChEMBL 5.159999847412109)
Descriptors: MW 441.56, ALogP 6.18, HBA 6, HBD 0, PSA 46.95, QED 0.36
Compound (SMILES): COc1ccc(C2=NN(c3nc(-c4ccccc4)cs3)C(c3ccc(O)cc3)C2)cc1
InChIKey: GMUJSMLTQURJDM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant (His)6-tagged EGFR cytoplasmic domain (645-1186) autophosphorylation pre-incubated for 10 mins measured after 1 hrs by DELFIA based time-resolved fluorimetry assay
Measurement: IC50 = 5350 nM (pChEMBL 5.269999980926514)
Descriptors: MW 427.53, ALogP 5.88, HBA 6, HBD 1, PSA 57.95, QED 0.43
Compound (SMILES): COc1ccc(C2=NN(c3nc(-c4ccccc4)cs3)C(c3ccc([N+](=O)[O-])cc3)C2)cc1
InChIKey: IWHMPMPSXVTDKW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant (His)6-tagged EGFR cytoplasmic domain (645-1186) autophosphorylation pre-incubated for 10 mins measured after 1 hrs by DELFIA based time-resolved fluorimetry assay
Measurement: IC50 = 8630 nM (pChEMBL 5.059999942779541)
Descriptors: MW 456.53, ALogP 6.08, HBA 7, HBD 0, PSA 80.86, QED 0.26
Compound (SMILES): COc1ccc(C2=NN(c3nc(-c4ccc(Cl)cc4)cs3)C(c3ccc(F)cc3)C2)cc1
InChIKey: JFISUIGTIFMMMJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant (His)6-tagged EGFR cytoplasmic domain (645-1186) autophosphorylation pre-incubated for 10 mins measured after 1 hrs by DELFIA based time-resolved fluorimetry assay
Measurement: IC50 = 5070 nM (pChEMBL 5.289999961853027)
Descriptors: MW 463.97, ALogP 6.97, HBA 5, HBD 0, PSA 37.72, QED 0.32
Compound (SMILES): Cl.NC1CCc2c(Cl)cccc2CC1=O
InChIKey: LRPNIRNUDXRQPJ-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney APN using L-leucine-p-nitroanilide as substrate after 30 mins by Dixon plot analysis
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 209.68, ALogP 1.73, HBA 2, HBD 1, PSA 43.09, QED 0.66
Compound (SMILES): Cl.NC1CCc2c(Br)cccc2CC1=O
InChIKey: LMXMZSXUJZMOTG-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney APN using L-leucine-p-nitroanilide as substrate after 30 mins by Dixon plot analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 254.13, ALogP 1.83, HBA 2, HBD 1, PSA 43.09, QED 0.72
Compound (SMILES): Cl.NC1CCc2c(cccc2-c2ccccc2)CC1=O
InChIKey: IPJRIGDAVCNVJG-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney APN using L-leucine-p-nitroanilide as substrate after 30 mins by Dixon plot analysis
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 251.33, ALogP 2.74, HBA 2, HBD 1, PSA 43.09, QED 0.79
Compound (SMILES): Cl.NC1CCc2cccc(Br)c2CC1=O
InChIKey: OSVOIEUROFJQSY-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney APN using L-leucine-p-nitroanilide as substrate after 30 mins by Dixon plot analysis
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 254.13, ALogP 1.83, HBA 2, HBD 1, PSA 43.09, QED 0.72
Compound (SMILES): Cl.NC1CCc2cccc(-c3ccccc3)c2CC1=O
InChIKey: QDLPFXRBZXAZRL-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney APN using L-leucine-p-nitroanilide as substrate after 30 mins by Dixon plot analysis
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 251.33, ALogP 2.74, HBA 2, HBD 1, PSA 43.09, QED 0.79
Compound (SMILES): Cl.NC1CCc2c(-c3ccccc3)ccc(Br)c2CC1=O
InChIKey: BENWNJKEKQTLAV-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney APN using L-leucine-p-nitroanilide as substrate after 30 mins by Dixon plot analysis
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 330.23, ALogP 3.5, HBA 2, HBD 1, PSA 43.09, QED 0.81
Compound (SMILES): Cl.NC1CCc2c(Br)ccc(-c3ccccc3)c2CC1=O
InChIKey: VOSMOKNHAQQSQA-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney APN using L-leucine-p-nitroanilide as substrate after 30 mins by Dixon plot analysis
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 330.23, ALogP 3.5, HBA 2, HBD 1, PSA 43.09, QED 0.81
Compound (SMILES): Cl.NC1CCc2c(Br)ccc(Br)c2CC1=O
InChIKey: HIAINKNBOUVRET-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney APN using L-leucine-p-nitroanilide as substrate after 30 mins by Dixon plot analysis
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 333.02, ALogP 2.6, HBA 2, HBD 1, PSA 43.09, QED 0.74
Compound (SMILES): Cl.NC1CCc2c(-c3ccccc3)ccc(-c3ccccc3)c2CC1=O
InChIKey: JKBTZEMTHJZUOH-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney APN using L-leucine-p-nitroanilide as substrate after 30 mins by Dixon plot analysis
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 327.43, ALogP 4.41, HBA 2, HBD 1, PSA 43.09, QED 0.71
Compound (SMILES): Cl.NC1CCc2ccc3ccccc3c2CC1=O
InChIKey: PKGGNEQKRMTVRT-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney APN using L-leucine-p-nitroanilide as substrate after 30 mins by Dixon plot analysis
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 225.29, ALogP 2.22, HBA 2, HBD 1, PSA 43.09, QED 0.7
Compound (SMILES): Cl.NC1CCc2c(ccc3ccccc23)CC1=O
InChIKey: LHPXFYXAPSYILM-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney APN using L-leucine-p-nitroanilide as substrate after 30 mins by Dixon plot analysis
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 225.29, ALogP 2.22, HBA 2, HBD 1, PSA 43.09, QED 0.7
Compound (SMILES): O=C(O)[C@@H]1C=C[C@@H]2C[C@H]3[C@H](CCCc4ccc5c(c4)OCO5)[C@H]4C=C[C@@H]1[C@@H]2[C@H]43
InChIKey: SSXKICOQNGDABW-UILCEBSMSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in mouse RAW264.7 cells assessed as anti-inflammatory activity by measuring maximum inhibition of LPS-induced nitric oxide production after 24 hrs
Measurement: IC50 = 49590 nM (pChEMBL 4.300000190734863)
Descriptors: MW 378.47, ALogP 4.31, HBA 3, HBD 1, PSA 55.76, QED 0.78
Compound (SMILES): O=C(O)[C@@H]1C=C[C@@H]2C[C@H]3[C@H](Cc4ccc5c(c4)OCO5)[C@H]4C=C[C@@H]1[C@@H]2[C@H]43
InChIKey: DXINWPCQBUXMER-STJBOKOVSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in mouse RAW264.7 cells assessed as anti-inflammatory activity by measuring maximum inhibition of LPS-induced nitric oxide production after 24 hrs
Measurement: IC50 = 42300 nM (pChEMBL 4.369999885559082)
Descriptors: MW 350.41, ALogP 3.53, HBA 3, HBD 1, PSA 55.76, QED 0.85
Compound (SMILES): CC(C)CNC(=O)[C@@H]1C=C[C@@H]2C[C@H]3[C@H](Cc4ccc5c(c4)OCO5)[C@H]4C=C[C@@H]1[C@@H]2[C@H]43
InChIKey: VJYDYOYYSFAXSI-DLGBIPEUSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in mouse RAW264.7 cells assessed as anti-inflammatory activity by measuring maximum inhibition of LPS-induced nitric oxide production after 24 hrs
Measurement: IC50 = 9590 nM (pChEMBL 5.019999980926514)
Descriptors: MW 405.54, ALogP 4.22, HBA 3, HBD 1, PSA 47.56, QED 0.75
Compound (SMILES): O=C(O)[C@H]1[C@H]2C=C[C@@H]3[C@@H]1C[C@H]1[C@H](CCCc4ccc5c(c4)OCO5)[C@@H]2[C@@H]31
InChIKey: SMOQNODVPACIFX-CZWRZWPQSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in mouse RAW264.7 cells assessed as anti-inflammatory activity by measuring maximum inhibition of LPS-induced nitric oxide production after 24 hrs
Measurement: IC50 = 58210 nM (pChEMBL 4.239999771118164)
Descriptors: MW 352.43, ALogP 3.75, HBA 3, HBD 1, PSA 55.76, QED 0.82
Compound (SMILES): O=C(O)/C=C/[C@H]1[C@@H]2C=C[C@@H]3[C@H]1C[C@H]1[C@H](CCCCCc4ccc5c(c4)OCO5)[C@H]2[C@@H]31
InChIKey: JEVKBOABRNPNLG-VLZOBNMESA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in mouse RAW264.7 cells assessed as anti-inflammatory activity by measuring maximum inhibition of LPS-induced nitric oxide production after 24 hrs
Measurement: IC50 = 39560 nM (pChEMBL 4.400000095367432)
Descriptors: MW 406.52, ALogP 5.09, HBA 3, HBD 1, PSA 55.76, QED 0.37
Compound (SMILES): CC(C)CNC(=O)[C@H]1[C@H]2C=C[C@@H]3[C@@H]1C[C@H]1[C@H](CCCc4ccc5c(c4)OCO5)[C@@H]2[C@@H]31
InChIKey: MZNYKIXDEPFZJF-VOMQUASUSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in mouse RAW264.7 cells assessed as anti-inflammatory activity by measuring maximum inhibition of LPS-induced nitric oxide production after 24 hrs
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 407.55, ALogP 4.44, HBA 3, HBD 1, PSA 47.56, QED 0.68
Compound (SMILES): COc1cc([C@@H]2O[C@@H](c3cc(OC)c4c(c3)OCO4)[C@H](C)[C@H]2C)cc(O)c1OC
InChIKey: VDZKDMJORWVROZ-IIBDXVJDSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in mouse RAW264.7 cells assessed as anti-inflammatory activity by measuring maximum inhibition of LPS-induced nitric oxide production after 24 hrs
Measurement: IC50 = 51540 nM (pChEMBL 4.289999961853027)
Descriptors: MW 402.44, ALogP 4.23, HBA 7, HBD 1, PSA 75.61, QED 0.8
Compound (SMILES): COc1cc(C(=O)O[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H](C)C(C)=O)cc(OC)c1OC
InChIKey: IGPMFSHAEMUEMC-LRTDBIEQSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in mouse RAW264.7 cells assessed as anti-inflammatory activity by measuring maximum inhibition of LPS-induced nitric oxide production after 24 hrs
Measurement: IC50 = 51420 nM (pChEMBL 4.289999961853027)
Descriptors: MW 462.5, ALogP 3.86, HBA 9, HBD 0, PSA 98.75, QED 0.46
Compound (SMILES): COc1cc([C@@H]2O[C@@H](c3cc(OC)c4c(c3)OCO4)[C@H](C)[C@H]2C)cc(OC)c1OC
InChIKey: RKSBJQZDPAGEQW-QNLIWRIUSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in mouse RAW264.7 cells assessed as anti-inflammatory activity by measuring maximum inhibition of LPS-induced nitric oxide production after 24 hrs
Measurement: IC50 = 48970 nM (pChEMBL 4.309999942779541)
Descriptors: MW 416.47, ALogP 4.53, HBA 7, HBD 0, PSA 64.61, QED 0.69
Compound (SMILES): COc1cc([C@@H]2O[C@@H](c3cc(OC)c4c(c3)OCO4)[C@H](C)[C@H]2C)cc2c1OCO2
InChIKey: ISBKEYQPAWAMRF-IIBDXVJDSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in mouse RAW264.7 cells assessed as anti-inflammatory activity by measuring maximum inhibition of LPS-induced nitric oxide production after 24 hrs
Measurement: IC50 = 52450 nM (pChEMBL 4.28000020980835)
Descriptors: MW 400.43, ALogP 4.25, HBA 7, HBD 0, PSA 64.61, QED 0.76
Compound (SMILES): Fc1ccc(Cc2nnc3ncc(-c4ccc(Br)cc4)nn23)cc1
InChIKey: XQECKOJJXSYKLH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 384.21, ALogP 3.68, HBA 5, HBD 0, PSA 55.97, QED 0.54
Compound (SMILES): Oc1ccc(Cc2nnc3nccnn23)cc1
InChIKey: ZTXKTJKIPYJLES-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 227.23, ALogP 0.82, HBA 6, HBD 1, PSA 76.2, QED 0.7
Compound (SMILES): Cc1nn2c(Cc3ccc(O)cc3)nnc2nc1N
InChIKey: KDBZYWNVPKBAMG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 256.27, ALogP 0.71, HBA 7, HBD 2, PSA 102.22, QED 0.7
Compound (SMILES): CC1=C(C(=O)N2CCCC2CN2CCCC2)C(C)C(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)=N1
InChIKey: LEOYSIFOGSUSDO-JLPGSUDCSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 641.62, ALogP 5.75, HBA 6, HBD 1, PSA 99.15, QED 0.39
Compound (SMILES): CN(CCN1CCN(N)CC1)Cc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)N5CCN(c6ccccc6)C5=O)cc4F)c3s2)cc1
InChIKey: YMLAHNMDBQZXRZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 694.84, ALogP 6.29, HBA 9, HBD 2, PSA 110.51, QED 0.16
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)N(C)c4cccc(Cl)c4)cc32)c(C)c1CCCN1CCOCC1
InChIKey: JXOCDHNKTVLZLD-ITYLOYPMSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 569.13, ALogP 4.87, HBA 5, HBD 2, PSA 94.74, QED 0.38
Compound (SMILES): CC(C)CCc1c(OCCCCCCC(=O)NO)ccc(CCC(=O)NO)c1O
InChIKey: UQMPTGLAYDPERB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 using KI-177 as substrate incubated 30 mins before substrate addition measured after 30 mins post substrate addition by fluorescence assay
Measurement: IC50 = 42.92 nM (pChEMBL 7.369999885559082)
Descriptors: MW 410.51, ALogP 3.25, HBA 6, HBD 5, PSA 128.12, QED 0.18
Compound (SMILES): CC(C)CCc1c(OCCCCCCCC(=O)NO)ccc(CCC(=O)NO)c1O
InChIKey: CHQKSRGYKLCECS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 using KI-177 as substrate incubated 30 mins before substrate addition measured after 30 mins post substrate addition by fluorescence assay
Measurement: IC50 = 41.46 nM (pChEMBL 7.380000114440918)
Descriptors: MW 424.54, ALogP 3.64, HBA 6, HBD 5, PSA 128.12, QED 0.17
Compound (SMILES): CC(C)CCc1c(OCCCCCCC(=O)NO)ccc2ccc(=O)oc12
InChIKey: KEVRYVQWWIUOTN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 using KI-177 as substrate incubated 30 mins before substrate addition measured after 30 mins post substrate addition by fluorescence assay
Measurement: IC50 = 32.27 nM (pChEMBL 7.489999771118164)
Descriptors: MW 375.47, ALogP 4.22, HBA 5, HBD 2, PSA 88.77, QED 0.27
Compound (SMILES): CC(C)CCc1c(OCCCCCCC(=O)NO)ccc2c1OC(=O)CC2
InChIKey: LNONTANPNYDPKB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 using KI-177 as substrate incubated 30 mins before substrate addition measured after 30 mins post substrate addition by fluorescence assay
Measurement: IC50 = 52.73 nM (pChEMBL 7.28000020980835)
Descriptors: MW 377.48, ALogP 3.96, HBA 5, HBD 2, PSA 84.86, QED 0.2
Compound (SMILES): Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2s1
InChIKey: NCRYSHBHDZWERB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant N-terminal GST-tagged mTOR-mediated 4E-BP1 phosphorylation after 60 mins by TR-FRET assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 434.91, ALogP 4.53, HBA 6, HBD 2, PSA 97.97, QED 0.46
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3ncsc3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: KUFZSPXXONLZCF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant N-terminal GST-tagged mTOR-mediated 4E-BP1 phosphorylation after 60 mins by TR-FRET assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 419.89, ALogP 4.95, HBA 5, HBD 1, PSA 71.95, QED 0.47
Compound (SMILES): CC(=O)Nc1cn2nc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)ccc2n1
InChIKey: FHOXICOTPQTJOQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2 as substrate after 20 mins by alphascreen assay in presence of 20 uM ATP
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 460.88, ALogP 3.34, HBA 7, HBD 2, PSA 118.35, QED 0.44
Compound (SMILES): Nc1cn2nc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)ccc2n1
InChIKey: FPJNXVCSICMXRJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2 as substrate after 20 mins by alphascreen assay in presence of 20 uM ATP
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 418.84, ALogP 2.97, HBA 7, HBD 2, PSA 115.27, QED 0.49
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3nccn3n2)cnc1Cl)c1ccc(F)cc1
InChIKey: WEIYGNUYMJRNTA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2 as substrate after 20 mins by alphascreen assay in presence of 20 uM ATP
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 403.83, ALogP 3.38, HBA 6, HBD 1, PSA 89.25, QED 0.53
Compound (SMILES): CC(=O)Nc1cn2cc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)ccc2n1
InChIKey: XNIJHVMYDIVRJQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2 as substrate after 20 mins by alphascreen assay in presence of 20 uM ATP
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 459.89, ALogP 3.95, HBA 6, HBD 2, PSA 105.46, QED 0.44
Compound (SMILES): Nc1cn2cc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)ccc2n1
InChIKey: ABCZKUIDXGHMIH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2 as substrate after 20 mins by alphascreen assay in presence of 20 uM ATP
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 417.85, ALogP 3.57, HBA 6, HBD 2, PSA 102.38, QED 0.49
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3nccn3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: DNCWCPDSMUNNAM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2 as substrate after 20 mins by alphascreen assay in presence of 20 uM ATP
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 402.84, ALogP 3.99, HBA 5, HBD 1, PSA 76.36, QED 0.52
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2[nH]1
InChIKey: VMOWYZQEUZXDFM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2 as substrate after 20 mins by alphascreen assay in presence of 20 uM ATP
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 459.89, ALogP 4.18, HBA 5, HBD 3, PSA 116.84, QED 0.39
Compound (SMILES): COc1ccc(C2=NN(c3nc(-c4ccc(Cl)cc4)cs3)C(c3ccc(Cl)cc3)C2)cc1
InChIKey: HIELYTWNWLPBNW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant (His)6-tagged EGFR cytoplasmic domain (645-1186) autophosphorylation pre-incubated for 10 mins measured after 1 hrs by DELFIA based time-resolved fluorimetry assay
Measurement: IC50 = 7780 nM (pChEMBL 5.110000133514404)
Descriptors: MW 480.42, ALogP 7.48, HBA 5, HBD 0, PSA 37.72, QED 0.3
Compound (SMILES): COc1ccc(C2=NN(c3nc(-c4ccc(Cl)cc4)cs3)C(c3ccc(Br)cc3)C2)cc1
InChIKey: VGEGZZGYLULDJH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant (His)6-tagged EGFR cytoplasmic domain (645-1186) autophosphorylation pre-incubated for 10 mins measured after 1 hrs by DELFIA based time-resolved fluorimetry assay
Measurement: IC50 = 6310 nM (pChEMBL 5.199999809265137)
Descriptors: MW 524.87, ALogP 7.59, HBA 5, HBD 0, PSA 37.72, QED 0.27
Compound (SMILES): COc1ccc(C2=NN(c3nc(-c4ccc(Cl)cc4)cs3)C(c3ccc(C)cc3)C2)cc1
InChIKey: ABXZGIQHNLYSJX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant (His)6-tagged EGFR cytoplasmic domain (645-1186) autophosphorylation pre-incubated for 10 mins measured after 1 hrs by DELFIA based time-resolved fluorimetry assay
Measurement: IC50 = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 460, ALogP 7.14, HBA 5, HBD 0, PSA 37.72, QED 0.32
Compound (SMILES): COc1ccc(C2=NN(c3nc(-c4ccc(Cl)cc4)cs3)C(c3ccc(OC)cc3)C2)cc1
InChIKey: YXVBOGLUQYWVNZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant (His)6-tagged EGFR cytoplasmic domain (645-1186) autophosphorylation pre-incubated for 10 mins measured after 1 hrs by DELFIA based time-resolved fluorimetry assay
Measurement: IC50 = 6270 nM (pChEMBL 5.199999809265137)
Descriptors: MW 476, ALogP 6.84, HBA 6, HBD 0, PSA 46.95, QED 0.31
Compound (SMILES): COc1ccc(C2=NN(c3nc(-c4ccc(Cl)cc4)cs3)C(c3ccc(O)cc3)C2)cc1
InChIKey: VKJFRXSEHHHHFI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant (His)6-tagged EGFR cytoplasmic domain (645-1186) autophosphorylation pre-incubated for 10 mins measured after 1 hrs by DELFIA based time-resolved fluorimetry assay
Measurement: IC50 = 7660 nM (pChEMBL 5.119999885559082)
Descriptors: MW 461.97, ALogP 6.53, HBA 6, HBD 1, PSA 57.95, QED 0.37