lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1ccc(C2(CNC3CC3)CCCCC2)cc1Cl
InChIKey: VAXCWNURWRJNKL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant Norepinephrine transporter
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 298.26, ALogP 4.95, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): CN(C)CC1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: MSRLFKAAHSYYJT-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant Norepinephrine transporter
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 286.25, ALogP 4.76, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CCN(C)CC1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: ZZRHLICOWQQNJL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant Norepinephrine transporter
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 300.27, ALogP 5.15, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CCN(CC)CC1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: ZXAIYPYVRUXIRT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant serotonin transporter
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 314.3, ALogP 5.54, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): Clc1ccc(C2(CN3CCCC3)CCCCC2)cc1Cl
InChIKey: YWOVEHIRDVATGZ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant Norepinephrine transporter
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 312.28, ALogP 5.29, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): Clc1ccc(C2(CN3CCCCC3)CCCCC2)cc1Cl
InChIKey: QQKNLGCYRCQFQP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant Norepinephrine transporter
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 326.31, ALogP 5.68, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): Clc1ccc(C2(CN3CCOCC3)CCCCC2)cc1Cl
InChIKey: YOVGBLUPSNTJCU-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant Norepinephrine transporter
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 328.28, ALogP 4.53, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CN1CCN(CC2(c3ccc(Cl)c(Cl)c3)CCCCC2)CC1
InChIKey: FSYUMFOIUHBSHI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant serotonin transporter
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 341.33, ALogP 4.44, HBA 2, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): NCC1(c2ccc(Cl)c(Cl)c2)CCCCCC1
InChIKey: NMFAKPRDDDKVBP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant serotonin transporter
Measurement: IC50 = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 272.22, ALogP 4.54, HBA 1, HBD 1, PSA 26.02, QED 0.79
Compound (SMILES): CN(C)CC1(c2ccc(Cl)c(Cl)c2)CCCC1
InChIKey: CLQNHTVQVGGNMJ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant Norepinephrine transporter
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 272.22, ALogP 4.37, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN(C)CC1(c2ccc(Cl)c(Cl)c2)CCC1
InChIKey: MKEIWZZHDFWQBD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant dopamine transporter
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 258.19, ALogP 3.98, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN(C)CC1(c2ccc(Cl)cc2)CCCCC1
InChIKey: UFFRBOMGNQGCAY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant Norepinephrine transporter
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 251.8, ALogP 4.1, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CNCC1(c2ccc(Cl)cc2)CCCCC1
InChIKey: HOXBFDRIDWJAEN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant dopamine transporter
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 237.77, ALogP 3.76, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CN(C)CC1(c2cccc(Cl)c2)CCCCC1
InChIKey: WWUXHADAODEZLF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant serotonin transporter
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 251.8, ALogP 4.1, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CNCC1(c2cccc(Cl)c2)CCCCC1
InChIKey: WGNABQIMYMHUQC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant serotonin transporter
Measurement: IC50 = 767 nM (pChEMBL 6.119999885559082)
Descriptors: MW 237.77, ALogP 3.76, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CN(C)CC1(c2ccc(Cl)c(F)c2)CCCCC1
InChIKey: FFPZKPBDKMJMOH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant Norepinephrine transporter
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 269.79, ALogP 4.24, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN(C)CC1(c2ccc(F)c(Cl)c2)CCCCC1
InChIKey: FGMVBSZPVPCFKQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant dopamine transporter
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 269.79, ALogP 4.24, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CNCC1(c2ccc(F)c(Cl)c2)CCCCC1
InChIKey: FLAQOJMPRHHQFA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant dopamine transporter
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 255.76, ALogP 3.9, HBA 1, HBD 1, PSA 12.03, QED 0.86
Compound (SMILES): CN(C)CC1(c2ccc(F)c(F)c2)CCCCC1
InChIKey: PUCWXLYHLYMUCG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant dopamine transporter
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 253.34, ALogP 3.73, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CNCC1(c2ccc(F)c(F)c2)CCCCC1
InChIKey: XRXPUZOKWCSSLL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant serotonin transporter
Measurement: IC50 = 2723 nM (pChEMBL 5.570000171661377)
Descriptors: MW 239.31, ALogP 3.39, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CN(C)CC1(c2cccc(F)c2)CCCCC1
InChIKey: YEMZPAKBIRTBDG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant serotonin transporter
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 235.35, ALogP 3.59, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CN(C)CC1(c2ccc(F)cc2)CCCCC1
InChIKey: FVPYKEUHDWGTTO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant dopamine transporter
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 235.35, ALogP 3.59, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CN(C)CC1(c2ccccc2)CCCCC1
InChIKey: XQUUVZDIAMCEHA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant Norepinephrine transporter
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 217.36, ALogP 3.45, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN(C)CC1(c2cccc(C(F)(F)F)c2)CCCCC1
InChIKey: SYDXJSKTVHXBGQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant dopamine transporter
Measurement: IC50 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 285.35, ALogP 4.47, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN(C)CC1(c2ccc(C(F)(F)F)cc2)CCCCC1
InChIKey: QIYANFXIRPCCFR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant dopamine transporter
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 285.35, ALogP 4.47, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): NCC1(c2cccc3ccccc23)CCCCC1
InChIKey: XWHBDOLRNWCIGO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant Norepinephrine transporter
Measurement: IC50 = 5761 nM (pChEMBL 5.239999771118164)
Descriptors: MW 239.36, ALogP 4, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): CNCC1(c2cccc3ccccc23)CCCCC1
InChIKey: WQBHQWJJWWMKPS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant dopamine transporter
Measurement: IC50 = 1777 nM (pChEMBL 5.75)
Descriptors: MW 253.39, ALogP 4.26, HBA 1, HBD 1, PSA 12.03, QED 0.86
Compound (SMILES): CN(C)CC1(c2cccc3ccccc23)CCCCC1
InChIKey: UTQLEVQLADDVHS-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant Norepinephrine transporter
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 267.42, ALogP 4.6, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): NCC1(c2ccc3ccccc3c2)CCCCC1
InChIKey: SAARGPSTPXUSIL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant Norepinephrine transporter
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 239.36, ALogP 4, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): CNCC1(c2ccc3ccccc3c2)CCCCC1
InChIKey: TVDNUGUVGACHFB-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant Norepinephrine transporter
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 253.39, ALogP 4.26, HBA 1, HBD 1, PSA 12.03, QED 0.86
Compound (SMILES): CN(C)CC1(c2ccc3ccccc3c2)CCCCC1
InChIKey: SWBCLQGKCJMOJJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant dopamine transporter
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 267.42, ALogP 4.6, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): NCC1(c2ccc(-c3ccccc3)cc2)CCCCC1
InChIKey: DTPYYGUOEBJVJL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant dopamine transporter
Measurement: IC50 = 996 nM (pChEMBL 6)
Descriptors: MW 265.4, ALogP 4.51, HBA 1, HBD 1, PSA 26.02, QED 0.87
Compound (SMILES): CNCC1(c2ccc(-c3ccccc3)cc2)CCCCC1
InChIKey: FVJRSFJCTCDWPN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant dopamine transporter
Measurement: IC50 = 739 nM (pChEMBL 6.130000114440918)
Descriptors: MW 279.43, ALogP 4.77, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): NCC1(c2cccs2)CCCCC1
InChIKey: QVLGCILLMAUJBI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant serotonin transporter
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 195.33, ALogP 2.91, HBA 2, HBD 1, PSA 26.02, QED 0.77
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)OC1CCNCC1
InChIKey: AGZCCVMWUZINGV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Displacement of [3H]-NMS from Wistar rat salivary gland muscarinic M3 receptor
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 296.37, ALogP 3.65, HBA 3, HBD 2, PSA 50.36, QED 0.91
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)CC1
InChIKey: SMJZXEGGFGRWAA-LJAQVGFWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-dihydroalprenolol from human beta2-adrenoceptor expressed in HEK cells after 4 hrs
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 556.66, ALogP 4.63, HBA 7, HBD 5, PSA 126.92, QED 0.18
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)CC1
InChIKey: KXDZFZWHYIWOHI-XIFFEERXSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-dihydroalprenolol from human beta2-adrenoceptor expressed in HEK cells after 4 hrs
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 612.77, ALogP 6.19, HBA 7, HBD 5, PSA 126.92, QED 0.11
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)CC1
InChIKey: YCNOXWXLGBFFOF-UMSFTDKQSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-dihydroalprenolol from human beta2-adrenoceptor expressed in HEK cells after 4 hrs
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 626.8, ALogP 6.58, HBA 7, HBD 5, PSA 126.92, QED 0.09
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCCCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)CC1
InChIKey: NVEMUJANQDPDSC-DHUJRADRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-dihydroalprenolol from human beta2-adrenoceptor expressed in HEK cells after 4 hrs
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 640.82, ALogP 6.97, HBA 7, HBD 5, PSA 126.92, QED 0.08
Compound (SMILES): O=CNc1cc([C@@H](O)CNCCCCCCCCCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)ccc1O
InChIKey: UBYLWRAVITWHBW-DHUJRADRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-dihydroalprenolol from human beta2-adrenoceptor expressed in HEK cells after 4 hrs
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 616.8, ALogP 6.69, HBA 7, HBD 5, PSA 123.16, QED 0.06
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCCCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)CC1
InChIKey: DQCFXRWZNALQHV-DHUJRADRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-dihydroalprenolol from human beta2-adrenoceptor expressed in HEK cells after 4 hrs
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 603.8, ALogP 6.62, HBA 7, HBD 5, PSA 114.29, QED 0.11
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCCCCCCCCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)CC1
InChIKey: NVEMUJANQDPDSC-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-dihydroalprenolol from human beta2-adrenoceptor expressed in HEK cells after 4 hrs
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 640.82, ALogP 6.97, HBA 7, HBD 5, PSA 126.92, QED 0.08
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCCCCCCCCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)C1
InChIKey: SKQQIRNICDPYHD-AMLLJQFGSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-dihydroalprenolol from human beta2-adrenoceptor expressed in HEK cells after 4 hrs
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 624.83, ALogP 5.38, HBA 6, HBD 5, PSA 131.68, QED 0.1
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)NC1CCN(CCCCCCCCCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)CC1
InChIKey: UPYWGAGJXOCCLN-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-dihydroalprenolol from human beta2-adrenoceptor expressed in HEK cells after 4 hrs
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 639.84, ALogP 6.54, HBA 6, HBD 6, PSA 129.72, QED 0.08
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)O[C@H]1C[N+]2(CCCCCCCCCNCC(O)c3ccc(O)c4[nH]c(=O)ccc34)CCC1CC2
InChIKey: OEMAFJPJPSVKLB-PIJVGCKKSA-O
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-dihydroalprenolol from human beta2-adrenoceptor expressed in HEK cells after 4 hrs
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 667.87, ALogP 7.11, HBA 6, HBD 5, PSA 123.68, QED 0.06
Compound (SMILES): C[N+]1(CCCCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)[C@@H]2C[C@H](OC(=O)C(O)(c3cccs3)c3cccs3)C[C@@H]1[C@H]1O[C@H]12
InChIKey: URXYIXJBDQHQKL-NNROHFPBSA-O
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-dihydroalprenolol from human beta2-adrenoceptor expressed in HEK cells after 4 hrs
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 722.95, ALogP 5.32, HBA 10, HBD 5, PSA 144.41, QED 0.04
Compound (SMILES): Cc1cc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)ncn1
InChIKey: UVYILPAEBXSCTR-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 343.79, ALogP 4.9, HBA 4, HBD 1, PSA 47.04, QED 0.72
Compound (SMILES): Fc1cccc(COc2ccc(Nc3cc(-c4ccccc4)ncn3)cc2Cl)c1
InChIKey: WVWYBUKDEAJOCJ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 405.86, ALogP 6.26, HBA 4, HBD 1, PSA 47.04, QED 0.41
Compound (SMILES): Fc1cccc(COc2ccc(Nc3cc(-c4cccnc4)ncn3)cc2Cl)c1
InChIKey: LLGRWVCEOGRFJQ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 by homogeneous time-resolved fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.85, ALogP 5.65, HBA 5, HBD 1, PSA 59.93, QED 0.45
Compound (SMILES): Fc1cccc(COc2ccc(Nc3cc(-c4ccsc4)ncn3)cc2Cl)c1
InChIKey: RZXIJFPEMANFOZ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 411.89, ALogP 6.32, HBA 5, HBD 1, PSA 47.04, QED 0.4
Compound (SMILES): Fc1cccc(COc2ccc(Nc3cc(N4CCCC4)ncn3)cc2Cl)c1
InChIKey: GAMRNOQXQWDHTN-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 by homogeneous time-resolved fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.87, ALogP 5.19, HBA 5, HBD 1, PSA 50.28, QED 0.62
Compound (SMILES): Fc1cccc(COc2ccc(Nc3cc(Oc4ccccc4)ncn3)cc2Cl)c1
InChIKey: XOXCLNHQLHSKHP-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 by homogeneous time-resolved fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.86, ALogP 6.38, HBA 5, HBD 1, PSA 56.27, QED 0.37
Compound (SMILES): Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C
InChIKey: QQDKYSNDWYIWJF-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 357.82, ALogP 5.21, HBA 4, HBD 1, PSA 47.04, QED 0.68
Compound (SMILES): CCc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C
InChIKey: HREKDLNKESWDHN-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 371.84, ALogP 5.46, HBA 4, HBD 1, PSA 47.04, QED 0.62
Compound (SMILES): Cc1c(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)ncnc1-c1ccccc1
InChIKey: KYLIRXGFQWOYMP-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 419.89, ALogP 6.57, HBA 4, HBD 1, PSA 47.04, QED 0.38
Compound (SMILES): Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1/C=N/OCCN1CCOCC1
InChIKey: NPNDHEQUNCNINZ-FJEPWZHXSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 499.97, ALogP 4.58, HBA 8, HBD 1, PSA 81.1, QED 0.25
Compound (SMILES): Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1/C=N/OCCCN1CCOCC1
InChIKey: PUPXFZQHXRUOTN-WCMJOSRZSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 514, ALogP 4.97, HBA 8, HBD 1, PSA 81.1, QED 0.22
Compound (SMILES): Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1-c1cccc(CN2CCOCC2)c1
InChIKey: GKWOYHUYOVPTDE-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 519.02, ALogP 6.4, HBA 6, HBD 1, PSA 59.51, QED 0.29
Compound (SMILES): Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#CCCCN1CCOCC1
InChIKey: QVKVCKWOXKTLCP-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 495, ALogP 5.36, HBA 6, HBD 1, PSA 59.51, QED 0.34
Compound (SMILES): Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccc(CN2CCOCC2)cc1
InChIKey: MHAZSVGHNFNZJI-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 543.04, ALogP 6.13, HBA 6, HBD 1, PSA 59.51, QED 0.28
Compound (SMILES): C/C(=C\c1c(C)ncnc1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1)C(=O)NCCN1CCOCC1
InChIKey: ZTCDSBCIETVDQK-XMHGGMMESA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 540.04, ALogP 4.75, HBA 7, HBD 2, PSA 88.61, QED 0.36
Compound (SMILES): Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1/C=C/c1ccc(CN2CCOCC2)cc1
InChIKey: QZLWDYINRJTWPO-PKNBQFBNSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 545.06, ALogP 6.9, HBA 6, HBD 1, PSA 59.51, QED 0.25
Compound (SMILES): Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1/C=C(\F)C(=O)NCCN1CCOCC1
InChIKey: HJVYBTQSZTWFII-IWIPYMOSSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 544, ALogP 4.66, HBA 7, HBD 2, PSA 88.61, QED 0.36
Compound (SMILES): Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1/C=C/C(=O)NCCN1CCOCC1
InChIKey: YWZGJIHGJWOZJE-SOFGYWHQSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 526.01, ALogP 4.36, HBA 7, HBD 2, PSA 88.61, QED 0.38
Compound (SMILES): Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1/C=C(\F)C(=O)NCCN1CCCC1
InChIKey: YJEHFTZFENYBBO-IWIPYMOSSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 528, ALogP 5.42, HBA 6, HBD 2, PSA 79.38, QED 0.34
Compound (SMILES): Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1/C=C(\F)C(=O)NCCS(C)(=O)=O
InChIKey: YLFPZRPXZQPKNI-MTJSOVHGSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 536.99, ALogP 4.37, HBA 7, HBD 2, PSA 110.28, QED 0.37
Compound (SMILES): CCN1CCN(C(=O)/C(F)=C/c2c(C)ncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)CC1
InChIKey: DDUXEFVABXYEDJ-IWIPYMOSSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 528, ALogP 5.37, HBA 6, HBD 1, PSA 70.59, QED 0.4
Compound (SMILES): Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#CCCN1CCOCC1
InChIKey: TXIRDIAXSNWNPA-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 480.97, ALogP 4.97, HBA 6, HBD 1, PSA 59.51, QED 0.48
Compound (SMILES): Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#CCN1CCOCC1
InChIKey: DAPDIOHPATXXKN-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 5380 nM (pChEMBL 5.269999980926514)
Descriptors: MW 466.94, ALogP 4.58, HBA 6, HBD 1, PSA 59.51, QED 0.54
Compound (SMILES): Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#C/C=N/OCCN1CCOCC1
InChIKey: DBDJGLFOLVMUOF-QILCKVHPSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 524, ALogP 4.59, HBA 8, HBD 1, PSA 81.1, QED 0.19
Compound (SMILES): Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#CCCCN1CCCC1
InChIKey: XRGMUYHNNJZTJU-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 479, ALogP 6.13, HBA 5, HBD 1, PSA 50.28, QED 0.31
Compound (SMILES): CCN1CCN(CCCC#Cc2c(C)ncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)CC1
InChIKey: NHXPKHTXOWBCBM-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 522.07, ALogP 5.67, HBA 6, HBD 1, PSA 53.52, QED 0.29
Compound (SMILES): Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#CCCNCc1ccccc1
InChIKey: RAFDIVJEOBJAIO-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 501.01, ALogP 6.43, HBA 5, HBD 2, PSA 59.07, QED 0.2
Compound (SMILES): CCCN1CCc2cccc3c2C1Cc1cccc(OCc2cn(CCCN4CCN(c5ccccc5OC)CC4)nn2)c1-3
InChIKey: HGSQOYNWHXVVJS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 1203 nM (pChEMBL 5.920000076293945)
Descriptors: MW 592.79, ALogP 5.61, HBA 8, HBD 0, PSA 58.89, QED 0.22
Compound (SMILES): CCCN1CCc2cccc3c2C1Cc1cccc(OCc2cn(CCCN4CCN(c5cccc(Cl)c5Cl)CC4)nn2)c1-3
InChIKey: HHPXXUVAVCXMQF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 2007 nM (pChEMBL 5.699999809265137)
Descriptors: MW 631.65, ALogP 6.91, HBA 7, HBD 0, PSA 49.66, QED 0.19
Compound (SMILES): CCCN1CCc2cccc3c2C1Cc1cccc(OCc2cn(CCCCN4CCN(c5ccccc5OC)CC4)nn2)c1-3
InChIKey: OXHFCAMGABAVGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 9.68 nM (pChEMBL 8.010000228881836)
Descriptors: MW 606.81, ALogP 6, HBA 8, HBD 0, PSA 58.89, QED 0.18
Compound (SMILES): CCCN1CCc2cccc3c2C1Cc1cccc(OCCCn2cc(CCCCN4CCN(c5ccccc5OC)CC4)nn2)c1-3
InChIKey: LKMTURFCSVFFPV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 634.87, ALogP 6.43, HBA 8, HBD 0, PSA 58.89, QED 0.15
Compound (SMILES): CC(N)C1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: XAXLSVQFDZVYNG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human recombinant SERT expressed in LLC-PK1 cells by liquid scintillation counting
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 272.22, ALogP 4.54, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): CCC(N)C1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: JKRXUDRMEIXFBV-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human recombinant NET expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 286.25, ALogP 4.93, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): CC(C)CC(N)C1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: CDXVXAPUCWBZKN-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human recombinant NET expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 314.3, ALogP 5.57, HBA 1, HBD 1, PSA 26.02, QED 0.77
Compound (SMILES): CNC(C)C1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: ZJNJPYFFMXVAGY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human recombinant SERT expressed in LLC-PK1 cells by liquid scintillation counting
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 286.25, ALogP 4.8, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CNC(CC(C)C)C1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: POKCWLLPLOIIOW-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human recombinant NET expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 328.33, ALogP 5.83, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): CC(N(C)C)C1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: OBWKCACUZGJXHN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human recombinant SERT expressed in LLC-PK1 cells by liquid scintillation counting
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 300.27, ALogP 5.15, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CC(C)CC(N(C)C)C1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: PKNHHRUELROULR-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human recombinant NET expressed in HEK293 cells by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.35, ALogP 6.17, HBA 1, HBD 0, PSA 3.24, QED 0.62
Compound (SMILES): CC(N)C1(c2cccc3ccccc23)CCCCC1
InChIKey: UKMRWNNKRBSVIH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human recombinant NET expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 253.39, ALogP 4.39, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): CC(N)C1(c2ccc3ccccc3c2)CCCCC1
InChIKey: GXDMUUDAPHURSU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human recombinant SERT expressed in LLC-PK1 cells by liquid scintillation counting
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 253.39, ALogP 4.39, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): CC(N)C1(c2ccc(OC(F)(F)F)cc2)CCCCC1
InChIKey: VRVDHYBVMARMIQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human recombinant NET expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 287.32, ALogP 4.13, HBA 2, HBD 1, PSA 35.25, QED 0.91
Compound (SMILES): CC(N)C1(c2ccc(OC(C)(C)C)cc2)CCCCC1
InChIKey: HULJRWTYZFVYPA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human recombinant NET expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 275.44, ALogP 4.41, HBA 2, HBD 1, PSA 35.25, QED 0.89
Compound (SMILES): CC(N)C1(c2cccs2)CCCCC1
InChIKey: OLMZNNJAFQDNIY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human recombinant NET expressed in HEK293 cells by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 209.36, ALogP 3.3, HBA 2, HBD 1, PSA 26.02, QED 0.79
Compound (SMILES): CC(N)C1(c2ccc(-c3ccccc3)cc2)CCCCC1
InChIKey: CELRKOSFIVSEBS-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human recombinant NET expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 279.43, ALogP 4.9, HBA 1, HBD 1, PSA 26.02, QED 0.85
Compound (SMILES): CNC(C)C1(c2ccc3ccccc3c2)CCCCC1
InChIKey: WISXSHNMYCUZHH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human recombinant SERT expressed in LLC-PK1 cells by liquid scintillation counting
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 267.42, ALogP 4.65, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CNC(C)C1(c2ccc(Cl)c(Cl)c2)CCCCC1.Cl
InChIKey: JWGAGXNBADXJOE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 286.25, ALogP 4.8, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CC(N(C)C)C1(c2ccc(Cl)c(Cl)c2)CCCCC1.Cl
InChIKey: OTPNHPXNYRVULV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 300.27, ALogP 5.15, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CC(N(C)C)C1(c2ccc3ccccc3c2)CCCCC1.Cl
InChIKey: YQDMPWIZQSYQGP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 281.44, ALogP 4.99, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): Cn1cnc2c(c(Nc3ccc(I)cc3F)cc(=O)n2C)c1=O
InChIKey: KZRPLGCWNHYBDB-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Enzyme Assay: The inhibitory properties of compounds relative to MEK1 or MEK2 may be determined using a black 384-well-plate format under the following reaction conditions: 50 mM HEPES pH 7.3, 10 mM NaCl, 10 mM MgCl2, 0.01% Brij35, 1 nM MEK1 or 4 nM MEK2, 25 nM ERK1, 400 μM ATP, 500 nM IPTTPITTYFFFK-5FAM-COOH (FI-Erktide), and 1% DMSO. Reaction product is determined quantitatively by fluorescent polarization using progressive IMAP beads from Molecular Devices. The assay reaction may be initiated as follows: 2 μl of the mixture of 1.5 μM FI-Erktide and 75 nM ERK with 2 Î¼l of inhibitor (2 fold serial dilutions for 11 data points for each inhibitor) containing 3% DMSO were added to each well of the plate, followed by the addition of 2 μl of the mixture of 3 nM MEK1 or 12 nM MEK2 and 1200 μM ATP to initiate the reaction (final enzyme concentration was 1 nM for MEK1 or 4 nM for MEK2). The reaction mixture may then be incubated at room temperature for 22 min, and quenched and developed by addition of 20 μl of 1:200 dilution of progressive IMAP beads (Molecular Devices) in 80% buffer A, 20% bufferB and 0.003% Tween 20. Fluorescence polarization of the resulting reaction mixtures may be measured after a 1 hour incubation at room temperature.
Measurement: IC50 > 16 nM (pChEMBL 7.796000003814697)
Descriptors: MW 426.19, ALogP 2.12, HBA 6, HBD 1, PSA 68.92, QED 0.64
Compound (SMILES): Cn1c(=O)cc(Nc2ccc(I)cc2F)c2c(=O)n(CCCO)cnc21
InChIKey: SLEMCKVYWPSXMR-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Enzyme Assay: The inhibitory properties of compounds relative to MEK1 or MEK2 may be determined using a black 384-well-plate format under the following reaction conditions: 50 mM HEPES pH 7.3, 10 mM NaCl, 10 mM MgCl2, 0.01% Brij35, 1 nM MEK1 or 4 nM MEK2, 25 nM ERK1, 400 μM ATP, 500 nM IPTTPITTYFFFK-5FAM-COOH (FI-Erktide), and 1% DMSO. Reaction product is determined quantitatively by fluorescent polarization using progressive IMAP beads from Molecular Devices. The assay reaction may be initiated as follows: 2 μl of the mixture of 1.5 μM FI-Erktide and 75 nM ERK with 2 Î¼l of inhibitor (2 fold serial dilutions for 11 data points for each inhibitor) containing 3% DMSO were added to each well of the plate, followed by the addition of 2 μl of the mixture of 3 nM MEK1 or 12 nM MEK2 and 1200 μM ATP to initiate the reaction (final enzyme concentration was 1 nM for MEK1 or 4 nM for MEK2). The reaction mixture may then be incubated at room temperature for 22 min, and quenched and developed by addition of 20 μl of 1:200 dilution of progressive IMAP beads (Molecular Devices) in 80% buffer A, 20% bufferB and 0.003% Tween 20. Fluorescence polarization of the resulting reaction mixtures may be measured after a 1 hour incubation at room temperature.
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 470.24, ALogP 1.96, HBA 7, HBD 2, PSA 89.15, QED 0.56
Compound (SMILES): Cn1c(=O)cc(Nc2ccc(I)cc2F)c2c(=O)n(C[C@@H](O)CO)cnc21
InChIKey: DCUAYYWRCHOBBW-SNVBAGLBSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Enzyme Assay: The inhibitory properties of compounds relative to MEK1 or MEK2 may be determined using a black 384-well-plate format under the following reaction conditions: 50 mM HEPES pH 7.3, 10 mM NaCl, 10 mM MgCl2, 0.01% Brij35, 1 nM MEK1 or 4 nM MEK2, 25 nM ERK1, 400 μM ATP, 500 nM IPTTPITTYFFFK-5FAM-COOH (FI-Erktide), and 1% DMSO. Reaction product is determined quantitatively by fluorescent polarization using progressive IMAP beads from Molecular Devices. The assay reaction may be initiated as follows: 2 μl of the mixture of 1.5 μM FI-Erktide and 75 nM ERK with 2 Î¼l of inhibitor (2 fold serial dilutions for 11 data points for each inhibitor) containing 3% DMSO were added to each well of the plate, followed by the addition of 2 μl of the mixture of 3 nM MEK1 or 12 nM MEK2 and 1200 μM ATP to initiate the reaction (final enzyme concentration was 1 nM for MEK1 or 4 nM for MEK2). The reaction mixture may then be incubated at room temperature for 22 min, and quenched and developed by addition of 20 μl of 1:200 dilution of progressive IMAP beads (Molecular Devices) in 80% buffer A, 20% bufferB and 0.003% Tween 20. Fluorescence polarization of the resulting reaction mixtures may be measured after a 1 hour incubation at room temperature.
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 486.24, ALogP 0.94, HBA 8, HBD 3, PSA 109.38, QED 0.46
Compound (SMILES): Cn1c(=O)cc(Nc2ccc(I)cc2F)c2c(=O)n(C[C@H](O)CO)cnc21
InChIKey: DCUAYYWRCHOBBW-JTQLQIEISA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Enzyme Assay: The inhibitory properties of compounds relative to MEK1 or MEK2 may be determined using a black 384-well-plate format under the following reaction conditions: 50 mM HEPES pH 7.3, 10 mM NaCl, 10 mM MgCl2, 0.01% Brij35, 1 nM MEK1 or 4 nM MEK2, 25 nM ERK1, 400 μM ATP, 500 nM IPTTPITTYFFFK-5FAM-COOH (FI-Erktide), and 1% DMSO. Reaction product is determined quantitatively by fluorescent polarization using progressive IMAP beads from Molecular Devices. The assay reaction may be initiated as follows: 2 μl of the mixture of 1.5 μM FI-Erktide and 75 nM ERK with 2 Î¼l of inhibitor (2 fold serial dilutions for 11 data points for each inhibitor) containing 3% DMSO were added to each well of the plate, followed by the addition of 2 μl of the mixture of 3 nM MEK1 or 12 nM MEK2 and 1200 μM ATP to initiate the reaction (final enzyme concentration was 1 nM for MEK1 or 4 nM for MEK2). The reaction mixture may then be incubated at room temperature for 22 min, and quenched and developed by addition of 20 μl of 1:200 dilution of progressive IMAP beads (Molecular Devices) in 80% buffer A, 20% bufferB and 0.003% Tween 20. Fluorescence polarization of the resulting reaction mixtures may be measured after a 1 hour incubation at room temperature.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 486.24, ALogP 0.94, HBA 8, HBD 3, PSA 109.38, QED 0.46
Compound (SMILES): Cn1c(=O)cc(Nc2ccc(I)cc2F)c2c(=O)n(C[C@@H](O)CCO)cnc21
InChIKey: WPALJTYHKKAQQB-NSHDSACASA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Enzyme Assay: The inhibitory properties of compounds relative to MEK1 or MEK2 may be determined using a black 384-well-plate format under the following reaction conditions: 50 mM HEPES pH 7.3, 10 mM NaCl, 10 mM MgCl2, 0.01% Brij35, 1 nM MEK1 or 4 nM MEK2, 25 nM ERK1, 400 μM ATP, 500 nM IPTTPITTYFFFK-5FAM-COOH (FI-Erktide), and 1% DMSO. Reaction product is determined quantitatively by fluorescent polarization using progressive IMAP beads from Molecular Devices. The assay reaction may be initiated as follows: 2 μl of the mixture of 1.5 μM FI-Erktide and 75 nM ERK with 2 Î¼l of inhibitor (2 fold serial dilutions for 11 data points for each inhibitor) containing 3% DMSO were added to each well of the plate, followed by the addition of 2 μl of the mixture of 3 nM MEK1 or 12 nM MEK2 and 1200 μM ATP to initiate the reaction (final enzyme concentration was 1 nM for MEK1 or 4 nM for MEK2). The reaction mixture may then be incubated at room temperature for 22 min, and quenched and developed by addition of 20 μl of 1:200 dilution of progressive IMAP beads (Molecular Devices) in 80% buffer A, 20% bufferB and 0.003% Tween 20. Fluorescence polarization of the resulting reaction mixtures may be measured after a 1 hour incubation at room temperature.
Measurement: IC50 > 16 nM (pChEMBL 7.796000003814697)
Descriptors: MW 500.27, ALogP 1.33, HBA 8, HBD 3, PSA 109.38, QED 0.44
Compound (SMILES): CN(C)CCn1cnc2c(c(Nc3ccc(I)cc3F)cc(=O)n2C)c1=O
InChIKey: NGAGTHBIDDBJIY-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Enzyme Assay: The inhibitory properties of compounds relative to MEK1 or MEK2 may be determined using a black 384-well-plate format under the following reaction conditions: 50 mM HEPES pH 7.3, 10 mM NaCl, 10 mM MgCl2, 0.01% Brij35, 1 nM MEK1 or 4 nM MEK2, 25 nM ERK1, 400 μM ATP, 500 nM IPTTPITTYFFFK-5FAM-COOH (FI-Erktide), and 1% DMSO. Reaction product is determined quantitatively by fluorescent polarization using progressive IMAP beads from Molecular Devices. The assay reaction may be initiated as follows: 2 μl of the mixture of 1.5 μM FI-Erktide and 75 nM ERK with 2 Î¼l of inhibitor (2 fold serial dilutions for 11 data points for each inhibitor) containing 3% DMSO were added to each well of the plate, followed by the addition of 2 μl of the mixture of 3 nM MEK1 or 12 nM MEK2 and 1200 μM ATP to initiate the reaction (final enzyme concentration was 1 nM for MEK1 or 4 nM for MEK2). The reaction mixture may then be incubated at room temperature for 22 min, and quenched and developed by addition of 20 μl of 1:200 dilution of progressive IMAP beads (Molecular Devices) in 80% buffer A, 20% bufferB and 0.003% Tween 20. Fluorescence polarization of the resulting reaction mixtures may be measured after a 1 hour incubation at room temperature.
Measurement: IC50 > 16 nM (pChEMBL 7.796000003814697)
Descriptors: MW 483.29, ALogP 2.14, HBA 7, HBD 1, PSA 72.16, QED 0.56
Compound (SMILES): Cc1c(Nc2ccc(I)cc2F)c2c(=O)n(C[C@@H](O)CO)cnc2n(C)c1=O
InChIKey: BUNLJQFWCXRHOQ-LLVKDONJSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Enzyme Assay: The inhibitory properties of compounds relative to MEK1 or MEK2 may be determined using a black 384-well-plate format under the following reaction conditions: 50 mM HEPES pH 7.3, 10 mM NaCl, 10 mM MgCl2, 0.01% Brij35, 1 nM MEK1 or 4 nM MEK2, 25 nM ERK1, 400 μM ATP, 500 nM IPTTPITTYFFFK-5FAM-COOH (FI-Erktide), and 1% DMSO. Reaction product is determined quantitatively by fluorescent polarization using progressive IMAP beads from Molecular Devices. The assay reaction may be initiated as follows: 2 μl of the mixture of 1.5 μM FI-Erktide and 75 nM ERK with 2 Î¼l of inhibitor (2 fold serial dilutions for 11 data points for each inhibitor) containing 3% DMSO were added to each well of the plate, followed by the addition of 2 μl of the mixture of 3 nM MEK1 or 12 nM MEK2 and 1200 μM ATP to initiate the reaction (final enzyme concentration was 1 nM for MEK1 or 4 nM for MEK2). The reaction mixture may then be incubated at room temperature for 22 min, and quenched and developed by addition of 20 μl of 1:200 dilution of progressive IMAP beads (Molecular Devices) in 80% buffer A, 20% bufferB and 0.003% Tween 20. Fluorescence polarization of the resulting reaction mixtures may be measured after a 1 hour incubation at room temperature.
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 500.27, ALogP 1.24, HBA 8, HBD 3, PSA 109.38, QED 0.46