lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C(=O)C1(c2ccc(F)cc2)CCCC1)[C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1
InChIKey: BLYMEBNUHVMONG-LJQANCHMSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of radioligand from human CRTH2 expressed in HEK293 cells by competitive binding assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 449.53, ALogP 4.09, HBA 4, HBD 1, PSA 75.43, QED 0.64
Compound (SMILES): CN(C(=O)C1(c2ccc(F)cc2)CCOCC1)[C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1
InChIKey: GBNBXJFLMKNJTC-LJQANCHMSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of radioligand from human CRTH2 expressed in HEK293 cells by competitive binding assay
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 465.53, ALogP 3.32, HBA 5, HBD 1, PSA 84.66, QED 0.62
Compound (SMILES): O=C(Nc1nnc(N2CCC(N3CCCCC3)CC2)s1)NC1CCCC1
InChIKey: UEPMBFDUHOWDCI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cells after 30 mins by scintillation counting
Measurement: Ki = 48.6 nM (pChEMBL 7.309999942779541)
Descriptors: MW 378.55, ALogP 3.06, HBA 6, HBD 2, PSA 73.39, QED 0.84
Compound (SMILES): c1ccc(-c2nnc(N3CCC(N4CCCCC4)CC3)s2)cc1
InChIKey: OBLUTTUWFIBPHB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cells after 30 mins by scintillation counting
Measurement: Ki = 80.1 nM (pChEMBL 7.099999904632568)
Descriptors: MW 328.49, ALogP 3.66, HBA 5, HBD 0, PSA 32.26, QED 0.86
Compound (SMILES): COc1cccc(-c2nnc(N3CCC(N4CCCCC4)CC3)s2)c1
InChIKey: CAWQOMMAUJXNKF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cells after 30 mins by scintillation counting
Measurement: Ki = 31.9 nM (pChEMBL 7.5)
Descriptors: MW 358.51, ALogP 3.67, HBA 6, HBD 0, PSA 41.49, QED 0.83
Compound (SMILES): N#Cc1cccc(-c2nnc(N3CCC(N4CCCCC4)CC3)s2)c1
InChIKey: YNHBOTILBUGDPS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cells after 30 mins by scintillation counting
Measurement: Ki = 42.6 nM (pChEMBL 7.369999885559082)
Descriptors: MW 353.5, ALogP 3.53, HBA 6, HBD 0, PSA 56.05, QED 0.84
Compound (SMILES): Fc1cccc(-c2nnc(N3CCC(N4CCCCC4)CC3)s2)c1
InChIKey: QWQXDPOPCOPVHV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cells after 30 mins by scintillation counting
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 346.48, ALogP 3.8, HBA 5, HBD 0, PSA 32.26, QED 0.85
Compound (SMILES): Clc1cccc(-c2nnc(N3CCC(N4CCCCC4)CC3)s2)c1
InChIKey: NJQJJWQZVOBHGI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cells after 30 mins by scintillation counting
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 362.93, ALogP 4.31, HBA 5, HBD 0, PSA 32.26, QED 0.81
Compound (SMILES): Cc1cccc(-c2nnc(N3CCC(N4CCCCC4)CC3)s2)c1
InChIKey: IWWVNZMWWFNPCJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cells after 30 mins by scintillation counting
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 342.51, ALogP 3.97, HBA 5, HBD 0, PSA 32.26, QED 0.84
Compound (SMILES): CC(=O)c1cccc(-c2nnc(N3CCC(N4CCCCC4)CC3)s2)c1
InChIKey: MFTIZYIOACEQCN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cells after 30 mins by scintillation counting
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 370.52, ALogP 3.86, HBA 6, HBD 0, PSA 49.33, QED 0.77
Compound (SMILES): Clc1cc(Cl)cc(-c2nnc(N3CCC(N4CCCCC4)CC3)s2)c1
InChIKey: BKDNDUOHLCCIDE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cells after 30 mins by scintillation counting
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 397.38, ALogP 4.97, HBA 5, HBD 0, PSA 32.26, QED 0.73
Compound (SMILES): COc1cc(OC)cc(-c2nnc(N3CCC(N4CCCCC4)CC3)s2)c1
InChIKey: OREPPBSXRWEVOL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cells after 30 mins by scintillation counting
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 388.54, ALogP 3.68, HBA 7, HBD 0, PSA 50.72, QED 0.78
Compound (SMILES): COc1cc(Cl)cc(-c2nnc(N3CCC(N4CCCCC4)CC3)s2)c1
InChIKey: AJIVZQVIMWGUQU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cells after 30 mins by scintillation counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 392.96, ALogP 4.32, HBA 6, HBD 0, PSA 41.49, QED 0.77
Compound (SMILES): COc1cc(C#N)cc(-c2nnc(N3CCC(N4CCCCC4)CC3)s2)c1
InChIKey: UXPFKVWGFWHHFQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cells after 30 mins by scintillation counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 383.52, ALogP 3.54, HBA 7, HBD 0, PSA 65.28, QED 0.8
Compound (SMILES): COc1cc(F)cc(-c2nnc(N3CCC(N4CCCCC4)CC3)s2)c1
InChIKey: IIUPBTZQCFRXSM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cells after 30 mins by scintillation counting
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 376.5, ALogP 3.81, HBA 6, HBD 0, PSA 41.49, QED 0.81
Compound (SMILES): Fc1cc(F)cc(-c2nnc(N3CCC(N4CCCCC4)CC3)s2)c1
InChIKey: UHMWXISCXFLVSK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cells after 30 mins by scintillation counting
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 364.46, ALogP 3.94, HBA 5, HBD 0, PSA 32.26, QED 0.83
Compound (SMILES): N#Cc1cc(C#N)cc(-c2nnc(N3CCC(N4CCCCC4)CC3)s2)c1
InChIKey: PXSUTFZDDIPUEP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cells after 30 mins by scintillation counting
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 378.51, ALogP 3.4, HBA 7, HBD 0, PSA 79.84, QED 0.81
Compound (SMILES): c1ccc(-c2nnc(N3CCC(N4CCCCC4)CC3)s2)nc1
InChIKey: NATSPRZIXNJQOL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cells after 30 mins by scintillation counting
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 329.47, ALogP 3.05, HBA 6, HBD 0, PSA 45.15, QED 0.87
Compound (SMILES): COc1cccc(-c2nnc(N3CCC(N4CCCCC4)CC3)s2)n1
InChIKey: MXQPVUOHIDIHQP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cells after 30 mins by scintillation counting
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 359.5, ALogP 3.06, HBA 7, HBD 0, PSA 54.38, QED 0.84
Compound (SMILES): Cc1cccc(-c2nnc(N3CCC(N4CCCCC4)CC3)s2)n1
InChIKey: FMTZRGIECSUADZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cells after 30 mins by scintillation counting
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 343.5, ALogP 3.36, HBA 6, HBD 0, PSA 45.15, QED 0.85
Compound (SMILES): c1cnc(-c2nnc(N3CCC(N4CCCCC4)CC3)s2)nc1
InChIKey: JKTXFSHXVQZAHI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cells after 30 mins by scintillation counting
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 330.46, ALogP 2.45, HBA 7, HBD 0, PSA 58.04, QED 0.86
Compound (SMILES): c1n[nH]cc1-c1nnc(N2CCC(N3CCCCC3)CC2)s1
InChIKey: RPCFJVPSSRRMRE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cells after 30 mins by scintillation counting
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 318.45, ALogP 2.38, HBA 6, HBD 1, PSA 60.94, QED 0.94
Compound (SMILES): COc1ncc(-c2nnc(N3CCC(N4CCCCC4)CC3)s2)s1
InChIKey: YQRBEYZHUYHXEE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cells after 30 mins by scintillation counting
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 365.53, ALogP 3.12, HBA 8, HBD 0, PSA 54.38, QED 0.83
Compound (SMILES): COc1ccc(-c2nnc(N3CCC(N4CCCCC4)CC3)s2)cc1
InChIKey: SAYXMNUFCYZIHY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cells after 30 mins by scintillation counting
Measurement: Ki = 40.1 nM (pChEMBL 7.400000095367432)
Descriptors: MW 358.51, ALogP 3.67, HBA 6, HBD 0, PSA 41.49, QED 0.83
Compound (SMILES): CCN1CCN(c2nnc(-c3ccc(OC)cc3)s2)CC1
InChIKey: VGMZCKLYZUNCTF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cells after 30 mins by scintillation counting
Measurement: Ki = 161.8 nM (pChEMBL 6.789999961853027)
Descriptors: MW 304.42, ALogP 2.36, HBA 6, HBD 0, PSA 41.49, QED 0.87
Compound (SMILES): COc1ccc(-c2nnc(N3CCN(C4CCCC4)CC3)s2)cc1
InChIKey: VYLFZOCEMUZXLW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cells after 30 mins by scintillation counting
Measurement: Ki = 182.3 nM (pChEMBL 6.739999771118164)
Descriptors: MW 344.48, ALogP 3.28, HBA 6, HBD 0, PSA 41.49, QED 0.85
Compound (SMILES): COc1ccc(-c2nnc(N3CCN4CCCC4C3)s2)cc1
InChIKey: WLUXMEPIHPPJSV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cells after 30 mins by scintillation counting
Measurement: Ki = 652.6 nM (pChEMBL 6.179999828338623)
Descriptors: MW 316.43, ALogP 2.5, HBA 6, HBD 0, PSA 41.49, QED 0.87
Compound (SMILES): COc1ccc(-c2nnc(N3CCC(N4CCCC4)CC3)s2)cc1
InChIKey: VVZVXHJCSMIAOW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cells after 30 mins by scintillation counting
Measurement: Ki = 600.9 nM (pChEMBL 6.21999979019165)
Descriptors: MW 344.48, ALogP 3.28, HBA 6, HBD 0, PSA 41.49, QED 0.85
Compound (SMILES): COc1ccccc1-c1nnc(N2CCC(N3CCCCC3)CC2)s1
InChIKey: DOSSKZRHSMXORN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cells after 30 mins by scintillation counting
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 358.51, ALogP 3.67, HBA 6, HBD 0, PSA 41.49, QED 0.83
Compound (SMILES): Fc1ccccc1-c1nnc(N2CCC(N3CCCCC3)CC2)s1
InChIKey: SLVYBBMEFYHDKD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cells after 30 mins by scintillation counting
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 346.48, ALogP 3.8, HBA 5, HBD 0, PSA 32.26, QED 0.85
Compound (SMILES): Clc1ccccc1-c1nnc(N2CCC(N3CCCCC3)CC2)s1
InChIKey: KDMRMQQGRFCUEH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cells after 30 mins by scintillation counting
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 362.93, ALogP 4.31, HBA 5, HBD 0, PSA 32.26, QED 0.81
Compound (SMILES): Cc1ccccc1-c1nnc(N2CCC(N3CCCCC3)CC2)s1
InChIKey: PYUSGJXCELFNSH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cells after 30 mins by scintillation counting
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 342.51, ALogP 3.97, HBA 5, HBD 0, PSA 32.26, QED 0.84
Compound (SMILES): CC(=O)c1ccccc1-c1nnc(N2CCC(N3CCCCC3)CC2)s1
InChIKey: CYPUJBVHYHFNKK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cells after 30 mins by scintillation counting
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 370.52, ALogP 3.86, HBA 6, HBD 0, PSA 49.33, QED 0.77
Compound (SMILES): N#Cc1ccc(-c2nnc(N3CCC(N4CCCCC4)CC3)s2)cc1
InChIKey: PULDJJJISOKRAY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cells after 30 mins by scintillation counting
Measurement: Ki = 36.4 nM (pChEMBL 7.440000057220459)
Descriptors: MW 353.5, ALogP 3.53, HBA 6, HBD 0, PSA 56.05, QED 0.84
Compound (SMILES): Fc1ccc(-c2nnc(N3CCC(N4CCCCC4)CC3)s2)cc1
InChIKey: OXIOVAKICLOVIB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cells after 30 mins by scintillation counting
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 346.48, ALogP 3.8, HBA 5, HBD 0, PSA 32.26, QED 0.85
Compound (SMILES): Clc1ccc(-c2nnc(N3CCC(N4CCCCC4)CC3)s2)cc1
InChIKey: DJHSWHVLFCCTID-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cells after 30 mins by scintillation counting
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 362.93, ALogP 4.31, HBA 5, HBD 0, PSA 32.26, QED 0.81
Compound (SMILES): Cc1ccc(-c2nnc(N3CCC(N4CCCCC4)CC3)s2)cc1
InChIKey: RSCFKVDDYPFZTI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cells after 30 mins by scintillation counting
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 342.51, ALogP 3.97, HBA 5, HBD 0, PSA 32.26, QED 0.84
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)cc1C
InChIKey: WCHVNGMNPCXFCG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as stimulation of [35S]-GTPgammaS binding
Measurement: EC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 356.51, ALogP 4.05, HBA 3, HBD 1, PSA 51.1, QED 0.78
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)cc1C(C)(C)C
InChIKey: CNZRLUJNVLWQBF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as stimulation of [35S]-GTPgammaS binding
Measurement: EC50 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 398.59, ALogP 5.03, HBA 3, HBD 1, PSA 51.1, QED 0.68
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)cc1C(C)(C)C
InChIKey: GSORWXVWMXUESR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as stimulation of [35S]-GTPgammaS binding
Measurement: EC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 346.52, ALogP 4.4, HBA 3, HBD 1, PSA 51.1, QED 0.78
Compound (SMILES): CCn1cc(C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)c(=O)cc1-c1ccccc1
InChIKey: ABHGEUHKZCLZGJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-SR141716A from human CB1 receptor expressed in CHO cells after 1 hr
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 404.55, ALogP 4.87, HBA 3, HBD 1, PSA 51.1, QED 0.77
Compound (SMILES): CCCCCn1cc(C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)c(=O)cc1-c1ccccc1
InChIKey: XVGJQASFRRXJNE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as stimulation of [35S]-GTPgammaS binding
Measurement: EC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 446.64, ALogP 6.04, HBA 3, HBD 1, PSA 51.1, QED 0.5
Compound (SMILES): CC(NC(=O)c1cn(-c2ccccc2)c(-c2ccccc2)cc1=O)C12CC3CC(CC(C3)C1)C2
InChIKey: STBBFKKMBXBNPB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-SR141716A from human CB1 receptor expressed in CHO cells after 1 hr
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 452.6, ALogP 5.84, HBA 3, HBD 1, PSA 51.1, QED 0.53
Compound (SMILES): CCCCCn1cc(C(=O)NCC23CC4CC(CC(C4)C2)C3)c(=O)cc1-c1ccccc1
InChIKey: OQCIVVIWXFKWDZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as stimulation of [35S]-GTPgammaS binding
Measurement: EC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 432.61, ALogP 5.65, HBA 3, HBD 1, PSA 51.1, QED 0.55
Compound (SMILES): CCCCCn1cc(C(=O)NCC23CC4CC(C)(CC(C)(C4)C2)C3)c(=O)cc1-c1ccccc1
InChIKey: RRNZJIUGNONERQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-SR141716A from human CB1 receptor expressed in CHO cells after 1 hr
Measurement: Ki = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 460.66, ALogP 6.43, HBA 3, HBD 1, PSA 51.1, QED 0.46
Compound (SMILES): CCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)cc1-c1ccccc1
InChIKey: FGWRYMHPXJPSPO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-SR141716A from human CB1 receptor expressed in CHO cells after 1 hr
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 404.55, ALogP 5.01, HBA 3, HBD 1, PSA 51.1, QED 0.74
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)cc1-c1ccccc1
InChIKey: JMTWRSDESYFLOX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-SR141716A from human CB1 receptor expressed in CHO cells after 1 hr
Measurement: Ki = 592 nM (pChEMBL 6.230000019073486)
Descriptors: MW 418.58, ALogP 5.4, HBA 3, HBD 1, PSA 51.1, QED 0.61
Compound (SMILES): CCCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)cc1-c1ccccc1
InChIKey: KDTHTYYXAAWQAB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-SR141716A from human CB1 receptor expressed in CHO cells after 1 hr
Measurement: Ki = 596 nM (pChEMBL 6.21999979019165)
Descriptors: MW 432.61, ALogP 5.79, HBA 3, HBD 1, PSA 51.1, QED 0.54
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)cc1-c1ccccc1
InChIKey: VAYYGQWEIKYLAM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-SR141716A from human CB1 receptor expressed in CHO cells after 1 hr
Measurement: Ki = 929 nM (pChEMBL 6.03000020980835)
Descriptors: MW 366.51, ALogP 4.77, HBA 3, HBD 1, PSA 51.1, QED 0.72
Compound (SMILES): CCCCCn1cc(C(=O)N[C@@H]2CCCc3ccccc32)c(=O)cc1-c1ccccc1
InChIKey: BIIPATWUVYDKKA-XMMPIXPASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-SR141716A from human CB1 receptor expressed in CHO cells after 1 hr
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 414.55, ALogP 5.51, HBA 3, HBD 1, PSA 51.1, QED 0.52
Compound (SMILES): CCCCCn1cc(C(=O)N[C@H]2CCCc3ccccc32)c(=O)cc1-c1ccccc1
InChIKey: BIIPATWUVYDKKA-DEOSSOPVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-SR141716A from human CB1 receptor expressed in CHO cells after 1 hr
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 414.55, ALogP 5.51, HBA 3, HBD 1, PSA 51.1, QED 0.52
Compound (SMILES): CCCCCn1cc(C(=O)NN2CCCCC2)c(=O)cc1-c1ccccc1
InChIKey: YXISMWCSIDPYTF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-SR141716A from human CB1 receptor expressed in CHO cells after 1 hr
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 367.49, ALogP 3.84, HBA 4, HBD 1, PSA 54.34, QED 0.76
Compound (SMILES): CCCCCn1cc(C(=O)Nc2cccc(C(F)(F)F)c2)c(=O)cc1-c1ccccc1
InChIKey: OYOAATKQFOAFCN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-SR141716A from human CB1 receptor expressed in CHO cells after 1 hr
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 428.45, ALogP 5.98, HBA 3, HBD 1, PSA 51.1, QED 0.47
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)cc1-c1ccc(Cl)cc1
InChIKey: UMFFBPYHXHNTFM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-SR141716A from human CB1 receptor expressed in CHO cells after 1 hr
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 453.03, ALogP 6.06, HBA 3, HBD 1, PSA 51.1, QED 0.52
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)cc1-c1ccc(Cl)cc1
InChIKey: KYZRQIMYISZQGM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-SR141716A from human CB1 receptor expressed in CHO cells after 1 hr
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 400.95, ALogP 5.42, HBA 3, HBD 1, PSA 51.1, QED 0.63
Compound (SMILES): CCCCCn1cc(C(=O)Nc2cccc(C(F)(F)F)c2)c(=O)cc1-c1ccc(Cl)cc1
InChIKey: BIRMGFPCHVWZNT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-SR141716A from human CB1 receptor expressed in CHO cells after 1 hr
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 462.9, ALogP 6.63, HBA 3, HBD 1, PSA 51.1, QED 0.4
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)cc1-c1cccc(Cl)c1
InChIKey: JYNDAVSIFQBMTC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-SR141716A from human CB1 receptor expressed in CHO cells after 1 hr
Measurement: Ki = 51.2 nM (pChEMBL 7.289999961853027)
Descriptors: MW 453.03, ALogP 6.06, HBA 3, HBD 1, PSA 51.1, QED 0.52
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)cc1-c1ccccc1Cl
InChIKey: MQPZPHVVXCSDPG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-SR141716A from human CB1 receptor expressed in CHO cells after 1 hr
Measurement: Ki = 34.4 nM (pChEMBL 7.460000038146973)
Descriptors: MW 453.03, ALogP 6.06, HBA 3, HBD 1, PSA 51.1, QED 0.52
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)cc1-c1ccc(C)cc1
InChIKey: ZVLCUEYBFQDOMB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-SR141716A from human CB1 receptor expressed in CHO cells after 1 hr
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 432.61, ALogP 5.71, HBA 3, HBD 1, PSA 51.1, QED 0.57
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)cc1-c1ccc(OC)cc1
InChIKey: NYYRZAYJDIGPRI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-SR141716A from human CB1 receptor expressed in CHO cells after 1 hr
Measurement: Ki = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 448.61, ALogP 5.41, HBA 4, HBD 1, PSA 60.33, QED 0.55
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=S)cc1-c1ccccc1
InChIKey: BHEHZUIHMUOESF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-SR141716A from human CB1 receptor expressed in CHO cells after 1 hr
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 434.65, ALogP 6.77, HBA 3, HBD 1, PSA 34.03, QED 0.39
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=S)cc1-c1ccccc1
InChIKey: ICXUYCAXPDJQSC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-SR141716A from human CB1 receptor expressed in CHO cells after 1 hr
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 382.57, ALogP 6.14, HBA 3, HBD 1, PSA 34.03, QED 0.46
Compound (SMILES): CCCCCn1cc(NC(=O)OC(C)(C)C)c(=O)cc1-c1ccccc1
InChIKey: UFDYDJZMNDNHGH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-SR141716A from human CB1 receptor expressed in CHO cells after 1 hr
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 356.47, ALogP 5.05, HBA 4, HBD 1, PSA 60.33, QED 0.74
Compound (SMILES): CCCCCn1cc(NC(=O)C2CCCCC2)c(=O)cc1-c1ccccc1
InChIKey: FDWCSFDJVYUHFD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-SR141716A from human CB1 receptor expressed in CHO cells after 1 hr
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 366.51, ALogP 5.22, HBA 3, HBD 1, PSA 51.1, QED 0.68
Compound (SMILES): CCCC(C)(C)c1ccc2c(c1)OC(C)(C)[C@@H]1CC=C(O)C[C@@H]21
InChIKey: UBOANNUIQUGQQJ-ZWKOTPCHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells after 1 hr
Measurement: Ki = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 314.47, ALogP 5.87, HBA 2, HBD 1, PSA 29.46, QED 0.76
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@@H](O)[C@@H](C)[C@@H]1C[C@@H]3O)C(C)C(=O)O
InChIKey: GVRZLCAYCZTYBS-MMJUFICTSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in mouse BV2 microglial cells assessed as NO production
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 472.67, ALogP 5.16, HBA 4, HBD 3, PSA 94.83, QED 0.46
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1C[C@@H]3O)C(C)C(=O)O
InChIKey: TWISSXUWVGIUBP-FNSKOMQISA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in mouse BV2 microglial cells assessed as NO production
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 470.65, ALogP 5.37, HBA 4, HBD 2, PSA 91.67, QED 0.51
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1C[C@@H]3O)C(C)C(=O)OC
InChIKey: KREJDSDDOCJSGN-VFJZLOOJSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in mouse BV2 microglial cells assessed as NO production
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 484.68, ALogP 5.46, HBA 5, HBD 1, PSA 80.67, QED 0.4
Compound (SMILES): C[C@H](/C=C/[C@H](C)[C@H](C)CO)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: HCQKGAYOZHKURE-TVBBQBQJSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in mouse BV2 microglial cells assessed as NO production
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 412.66, ALogP 6.59, HBA 2, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC[C@@H]2C3=C(C(=O)C[C@@]21C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC3)C(C)C(=O)OC
InChIKey: JVQOVXPSHOWVQH-SZXXUZGLSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in mouse BV2 microglial cells assessed as NO production
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 468.68, ALogP 6.49, HBA 4, HBD 0, PSA 60.44, QED 0.33
Compound (SMILES): CN(C)CCCC(=O)Nc1ccc2c(C#N)cnc(Nc3cccc(Br)c3)c2c1
InChIKey: JFEJSBHDIHUJSI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by HTRF assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 452.36, ALogP 4.89, HBA 5, HBD 2, PSA 81.05, QED 0.53
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc2c(C#N)cnc(Nc3cccc(Br)c3)c2c1
InChIKey: XHVSLCCGZVJESA-QPJJXVBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by HTRF assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 450.34, ALogP 4.67, HBA 5, HBD 2, PSA 81.05, QED 0.53
Compound (SMILES): CCC(=O)Nc1ccc2c(C#N)cnc(Nc3cccc(Br)c3)c2c1
InChIKey: AFVIMMLJKNYLCQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by HTRF assay
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 395.26, ALogP 4.96, HBA 4, HBD 2, PSA 77.81, QED 0.65
Compound (SMILES): CN1CCN(CCC(=O)Nc2ccc3c(C#N)cnc(Nc4cccc(Br)c4)c3c2)CC1
InChIKey: NUEIZCVGJKOLIS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by HTRF assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 493.41, ALogP 4.19, HBA 6, HBD 2, PSA 84.29, QED 0.54
Compound (SMILES): N#Cc1cnc(Nc2cccc(Br)c2)c2cc(NC(=O)CCN3CCOCC3)ccc12
InChIKey: DAAAITFDPKRTSZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by HTRF assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 480.37, ALogP 4.27, HBA 6, HBD 2, PSA 90.28, QED 0.55
Compound (SMILES): CCOC(=O)Nc1ccc2c(C#N)cnc(Nc3cccc(Br)c3)c2c1
InChIKey: KALBEVISAZNDOS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by HTRF assay
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 411.26, ALogP 5.18, HBA 5, HBD 2, PSA 87.04, QED 0.62
Compound (SMILES): N#Cc1cnc(Nc2cccc(Br)c2)c2cc(NC(=O)[C@@H]3CCC(=O)N3)ccc12
InChIKey: IMDWAIJBGFJDSL-SFHVURJKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by HTRF assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 450.3, ALogP 3.83, HBA 5, HBD 3, PSA 106.91, QED 0.56
Compound (SMILES): N#Cc1cnc(Nc2cccc(Br)c2)c2cc(NC(=O)c3ccco3)ccc12
InChIKey: GRAWSTNUDRSLLQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by HTRF assay
Measurement: IC50 = 55600 nM (pChEMBL 4.25)
Descriptors: MW 433.27, ALogP 5.46, HBA 5, HBD 2, PSA 90.95, QED 0.45
Compound (SMILES): N#Cc1cnc(Nc2cccc(Br)c2)c2cc(NC(=O)c3ccoc3)ccc12
InChIKey: AYKBCVLWKNGVRR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by HTRF assay
Measurement: IC50 = 45200 nM (pChEMBL 4.340000152587891)
Descriptors: MW 433.27, ALogP 5.46, HBA 5, HBD 2, PSA 90.95, QED 0.45
Compound (SMILES): N#Cc1cnc(Nc2cccc(Br)c2)c2cc(NC(=O)CCc3cc4ccccc4[nH]3)ccc12
InChIKey: XQAGTHUVMXMRDQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by HTRF assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 510.4, ALogP 6.67, HBA 4, HBD 3, PSA 93.6, QED 0.24
Compound (SMILES): CC(=O)c1ccc(-c2nnc(N3CCC(N4CCCCC4)CC3)s2)cc1
InChIKey: DGBSDVLLPRGLHU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cells after 30 mins by scintillation counting
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 370.52, ALogP 3.86, HBA 6, HBD 0, PSA 49.33, QED 0.77
Compound (SMILES): CSc1nn2c(N3CCNCC3)c3c(nc2c1S(=O)(=O)c1ccccc1)CCC3
InChIKey: PPPVADQGCXVIIG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5HT6 receptor
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 429.57, ALogP 2.18, HBA 8, HBD 1, PSA 79.6, QED 0.64
Compound (SMILES): CN1CCN(c2ccc3c(c2)C(=O)CCN3S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: PGHNHVHDAUYQLJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 435.55, ALogP 3.37, HBA 5, HBD 0, PSA 60.93, QED 0.63
Compound (SMILES): CN1CCN(c2ccc3c(c2)N(S(=O)(=O)c2ccc4ccccc4c2)CCC3=O)CC1
InChIKey: YLSBAGZHIBFNRL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 435.55, ALogP 3.37, HBA 5, HBD 0, PSA 60.93, QED 0.63
Compound (SMILES): CN1CCN(c2cccc3c2C(=O)CCN3S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: TZMHJAWORUSIEG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 435.55, ALogP 3.37, HBA 5, HBD 0, PSA 60.93, QED 0.63
Compound (SMILES): CC1CC(=O)c2ccc(N3CCN(C)CC3)cc2N1S(=O)(=O)c1ccc2ccccc2c1
InChIKey: MLWMWKMYRSHCPJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 449.58, ALogP 3.76, HBA 5, HBD 0, PSA 60.93, QED 0.61
Compound (SMILES): C[C@@H]1CC(=O)c2ccc(N3CCN(C)CC3)cc2N1S(=O)(=O)c1ccc2ccccc2c1
InChIKey: MLWMWKMYRSHCPJ-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 449.58, ALogP 3.76, HBA 5, HBD 0, PSA 60.93, QED 0.61
Compound (SMILES): C[C@H]1CC(=O)c2ccc(N3CCN(C)CC3)cc2N1S(=O)(=O)c1ccc2ccccc2c1
InChIKey: MLWMWKMYRSHCPJ-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 449.58, ALogP 3.76, HBA 5, HBD 0, PSA 60.93, QED 0.61
Compound (SMILES): COc1cc2c(cc1N1CCN(C)CC1)N(S(=O)(=O)c1ccc3ccccc3c1)CCC2=O
InChIKey: AMYPFPOCEWHTIS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 465.58, ALogP 3.38, HBA 6, HBD 0, PSA 70.16, QED 0.59
Compound (SMILES): Cc1c(S(=O)(=O)N2CCC(=O)c3ccc(N4CCN(C)CC4)cc32)sc2ccc(Cl)cc12
InChIKey: LIMSHPZPRXEEFE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: IC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 490.05, ALogP 4.4, HBA 6, HBD 0, PSA 60.93, QED 0.55
Compound (SMILES): CC1CC(=O)c2c(N3CCN(C)CC3)cccc2N1S(=O)(=O)c1ccc2ccccc2c1
InChIKey: JYJNPJVGVPZHKA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 449.58, ALogP 3.76, HBA 5, HBD 0, PSA 60.93, QED 0.61
Compound (SMILES): C[C@@H]1CC(=O)c2c(N3CCN(C)CC3)cccc2N1S(=O)(=O)c1ccc2ccccc2c1
InChIKey: JYJNPJVGVPZHKA-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 449.58, ALogP 3.76, HBA 5, HBD 0, PSA 60.93, QED 0.61
Compound (SMILES): C[C@H]1CC(=O)c2c(N3CCN(C)CC3)cccc2N1S(=O)(=O)c1ccc2ccccc2c1
InChIKey: JYJNPJVGVPZHKA-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 449.58, ALogP 3.76, HBA 5, HBD 0, PSA 60.93, QED 0.61
Compound (SMILES): CCC1CC(=O)c2c(N3CCN(C)CC3)cccc2N1S(=O)(=O)c1ccc2ccccc2c1
InChIKey: PXEURUZEVKVPGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 463.6, ALogP 4.15, HBA 5, HBD 0, PSA 60.93, QED 0.58
Compound (SMILES): Cc1ccc2c(c1N1CCN(C)CC1)C(=O)CC(C)N2S(=O)(=O)c1ccc2ccccc2c1
InChIKey: YCFBZCBUEYCCEX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 463.6, ALogP 4.07, HBA 5, HBD 0, PSA 60.93, QED 0.59
Compound (SMILES): Cc1cc(N2CCN(C)CC2)c2c(c1)N(S(=O)(=O)c1ccc3ccccc3c1)C(C)CC2=O
InChIKey: NFWRARMIHODAKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 463.6, ALogP 4.07, HBA 5, HBD 0, PSA 60.93, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(=O)c3c(N4CCN(C)CC4)cccc32)cc1
InChIKey: JHPXIIDMXOSCAF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 399.52, ALogP 2.53, HBA 5, HBD 0, PSA 60.93, QED 0.79
Compound (SMILES): Cc1cc(N2CCN(C)CC2)c2c(c1)N(S(=O)(=O)c1ccc3ccccc3c1)CCC2=O
InChIKey: UQTPGUZOXMKCRW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 449.58, ALogP 3.68, HBA 5, HBD 0, PSA 60.93, QED 0.61
Compound (SMILES): CN1CCN(c2cc(Br)cc3c2C(=O)CCN3S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: QRHABVZRVLWPOZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 514.45, ALogP 4.14, HBA 5, HBD 0, PSA 60.93, QED 0.53
Compound (SMILES): CC1CC(=O)c2c(N3CCNCC3)cccc2N1S(=O)(=O)c1ccc2ccccc2c1
InChIKey: GRRMTRMNWWFPBH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 435.55, ALogP 3.42, HBA 5, HBD 1, PSA 69.72, QED 0.68
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)CCN(CCOC)CC3)ncc1Cl
InChIKey: LLYDHPYAMNHNIM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met cytoplasmic domain expressed in baculovirus after 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 481, ALogP 4.02, HBA 7, HBD 3, PSA 91.41, QED 0.45
Compound (SMILES): CNC(=O)c1cccc(Cl)c1Nc1nc(Nc2ccc3c(c2)CCN(CCOC)CC3)ncc1Cl
InChIKey: ISCFWDSEWHMZOJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met cytoplasmic domain expressed in baculovirus after 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 515.45, ALogP 4.68, HBA 7, HBD 3, PSA 91.41, QED 0.4
Compound (SMILES): CNC(=O)c1cccc(C)c1Nc1nc(Nc2ccc3c(c2)CCN(CCOC)CC3)ncc1Cl
InChIKey: HWQSQWILDDXRQJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met cytoplasmic domain expressed in baculovirus after 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 495.03, ALogP 4.33, HBA 7, HBD 3, PSA 91.41, QED 0.43
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)CCN(CCOC)CC3)ncc1Cl
InChIKey: JUTMYSXKSLZJQM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met cytoplasmic domain expressed in baculovirus after 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 498.99, ALogP 4.16, HBA 7, HBD 3, PSA 91.41, QED 0.43
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)OCCCN3C(=O)OC)ncc1Cl
InChIKey: QXGDVAINKPZMRY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met cytoplasmic domain expressed in baculovirus after 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 500.92, ALogP 4.47, HBA 8, HBD 3, PSA 117.71, QED 0.47
Compound (SMILES): CCOC(=O)N1CCCOc2cc(Nc3ncc(Cl)c(Nc4c(F)cccc4C(=O)NC)n3)ccc21
InChIKey: RXXOBMLZTZLIBG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met cytoplasmic domain expressed in baculovirus after 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 514.95, ALogP 4.86, HBA 8, HBD 3, PSA 117.71, QED 0.43
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)OCCCN3C(=O)OC(C)C)ncc1Cl
InChIKey: LVFUTSYJVODLJN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met cytoplasmic domain expressed in baculovirus after 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 528.97, ALogP 5.25, HBA 8, HBD 3, PSA 117.71, QED 0.4
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)OCCCN3C(=O)OCCOC)ncc1Cl
InChIKey: DQILXXVPFRTBOV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met cytoplasmic domain expressed in baculovirus after 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 544.97, ALogP 4.49, HBA 9, HBD 3, PSA 126.94, QED 0.35
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)OCCCN3C(=O)OCCCN(C)C)ncc1Cl
InChIKey: RXHZFWROLBERDL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met cytoplasmic domain expressed in baculovirus after 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 572.04, ALogP 4.79, HBA 9, HBD 3, PSA 120.95, QED 0.31
Compound (SMILES): CCN1CCCOc2cc(Nc3ncc(Cl)c(Nc4c(F)cccc4C(=O)NC)n3)ccc21
InChIKey: LJLGXYINGWGHHA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met cytoplasmic domain expressed in baculovirus after 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 470.94, ALogP 4.72, HBA 7, HBD 3, PSA 91.41, QED 0.48
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)OCCCN3CCN2CCCC2)ncc1Cl
InChIKey: LZTCIQQQJPOCLA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met cytoplasmic domain expressed in baculovirus after 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 540.04, ALogP 4.8, HBA 8, HBD 3, PSA 94.65, QED 0.38
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)OCCCN3)ncc1Cl
InChIKey: BMHPQMHATYLSKA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met cytoplasmic domain expressed in baculovirus after 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 442.88, ALogP 4.31, HBA 7, HBD 4, PSA 100.2, QED 0.47
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)OCCCN3C(C)=O)ncc1Cl
InChIKey: WIXBTAOMGMZCEY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met cytoplasmic domain expressed in baculovirus after 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 484.92, ALogP 4.25, HBA 7, HBD 3, PSA 108.48, QED 0.5
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)OCCCN3C(=O)CN2CCCC2)ncc1Cl
InChIKey: SSAJMZMXAVVRKS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met cytoplasmic domain expressed in baculovirus after 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 554.03, ALogP 4.33, HBA 8, HBD 3, PSA 111.72, QED 0.4
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)OCCCN3C(=O)COC)ncc1Cl
InChIKey: DNRDWKZUFWVTKE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met cytoplasmic domain expressed in baculovirus after 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 514.95, ALogP 3.88, HBA 8, HBD 3, PSA 117.71, QED 0.43