lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCCN(C(C)=O)CC4)cc3OC)ncc2SC)c1
InChIKey: MTXGVGJDJNQPCL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R mutant (unknown origin) expressed in baculovirus expression system after 1 hr by ELISA
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 548.67, ALogP 4.93, HBA 9, HBD 2, PSA 108.92, QED 0.28
Compound (SMILES): CN(C)C(=O)c1cccc(-c2cnc(N)c(-c3nc4cccc(N5CCNCC5)c4[nH]3)n2)c1
InChIKey: CBAKEHNEEJTUGB-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of N-terminal 6His-tagged recombinant human full length wild type MNK2b using biotin-SGSGKRREILSRRPSYR-NH2 as substrate after 1 hr by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 442.53, ALogP 2.38, HBA 7, HBD 3, PSA 116.06, QED 0.44
Compound (SMILES): CN(C)C(=O)c1cccc(-c2cnc(N)c(-c3nc4cccc(N5CCNCC5)c4n3C)n2)c1
InChIKey: JONIGSIXPCHLPF-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of N-terminal 6His-tagged recombinant human full length wild type MNK2b using biotin-SGSGKRREILSRRPSYR-NH2 as substrate after 1 hr by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 456.55, ALogP 2.39, HBA 8, HBD 2, PSA 105.2, QED 0.49
Compound (SMILES): C[C@H]1CN(c2cccc3nc(-c4nc(-c5cccc(C(=O)N(C)C)c5)cnc4N)n(C)c23)CCN1
InChIKey: DHFSWODVDVUGGC-INIZCTEOSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of N-terminal 6His-tagged recombinant human full length wild type MNK2b using biotin-SGSGKRREILSRRPSYR-NH2 as substrate after 1 hr by HTRF assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 470.58, ALogP 2.78, HBA 8, HBD 2, PSA 105.2, QED 0.47
Compound (SMILES): C[C@H]1CN(c2cccc3nc(-c4nc(-c5cc(C(=O)N(C)C)ccn5)cnc4N)n(C)c23)CCN1
InChIKey: FBTRDJIPJVBTHV-HNNXBMFYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of N-terminal 6His-tagged recombinant human full length wild type MNK2b using biotin-SGSGKRREILSRRPSYR-NH2 as substrate after 1 hr by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 471.57, ALogP 2.17, HBA 9, HBD 2, PSA 118.09, QED 0.47
Compound (SMILES): Nc1ncccc1-c1nc2ccccc2[nH]1
InChIKey: DXSFSGMRGCIRSG-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of N-terminal 6His-tagged recombinant human full length wild type MNK2b using biotin-SGSGKRREILSRRPSYR-NH2 as substrate after 1 hr by HTRF assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 210.24, ALogP 2.21, HBA 3, HBD 2, PSA 67.59, QED 0.65
Compound (SMILES): N#Cc1csc(NC(=O)C2c3ccccc3Oc3ccccc32)n1
InChIKey: PWRHYRPHBVYXDN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Positive allosteric modulation of rat mGlu1 receptor assessed as increase in glutamate-induced calcium mobilization
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 333.37, ALogP 3.89, HBA 5, HBD 1, PSA 75.01, QED 0.77
Compound (SMILES): CC(C)c1csc(NC(=O)C2c3ccccc3Oc3ccccc32)n1
InChIKey: QHEBYEMECQRJMC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Positive allosteric modulation of rat mGlu1 receptor assessed as increase in glutamate-induced calcium mobilization
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 350.44, ALogP 5.14, HBA 4, HBD 1, PSA 51.22, QED 0.71
Compound (SMILES): O=C(Nc1nccs1)C1c2ccccc2Oc2ccccc21
InChIKey: OHPWCFZNMSTUHB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Positive allosteric modulation of rat mGlu1 receptor assessed as increase in glutamate-induced calcium mobilization
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 308.36, ALogP 4.02, HBA 4, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): Cc1nsc(NC(=O)C2c3ccccc3Oc3ccccc32)n1
InChIKey: VKVSPUYFUNMMQD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor assessed as increase in glutamate-induced calcium mobilization
Measurement: EC50 = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 323.38, ALogP 3.72, HBA 5, HBD 1, PSA 64.11, QED 0.78
Compound (SMILES): O=C(Nc1ccccn1)C1c2ccccc2Oc2ccccc21
InChIKey: FAQVVLJYPHZSEG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor assessed as increase in glutamate-induced calcium mobilization
Measurement: EC50 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 302.33, ALogP 3.96, HBA 3, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): O=C(COc1nn(-c2ccccc2F)c2ccc(F)cc12)N1CCOCC1
InChIKey: FFXBKKBNWGBOAE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293F cells measured at -65 mV holding potential by Qpatch clamp method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 373.36, ALogP 2.54, HBA 5, HBD 0, PSA 56.59, QED 0.71
Compound (SMILES): CC(Oc1nn(-c2ccccc2F)c2ccc(F)cc12)C(=O)N1CCOCC1
InChIKey: VEUTYUARWSZCHF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human Nav1.7 expressed in HEK293F cells preincubated for 40 mins followed by DiSBAC2 substrate addition measured after 90 mins by FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 387.39, ALogP 2.93, HBA 5, HBD 0, PSA 56.59, QED 0.69
Compound (SMILES): O=C1NCCN1CCOc1nn(-c2ccccc2F)c2ccc(F)cc12
InChIKey: CNIKHLHYNGKNJM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293F cells measured at -65 mV holding potential by Qpatch clamp method
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 358.35, ALogP 2.71, HBA 4, HBD 1, PSA 59.39, QED 0.76
Compound (SMILES): O=c1[nH]ccn1CCOc1nn(-c2ccccc2F)c2ccc(F)cc12
InChIKey: SNNPFJPSCXRCFL-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells by whole cell-patch clamp method
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 356.33, ALogP 2.87, HBA 5, HBD 1, PSA 64.84, QED 0.6
Compound (SMILES): Fc1ccc2c(c1)c(OCCn1ccnc1)nn2-c1ccccc1F
InChIKey: QLEMAKXGMGBFET-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293F cells measured at -65 mV holding potential by Qpatch clamp method
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 340.33, ALogP 3.58, HBA 5, HBD 0, PSA 44.87, QED 0.56
Compound (SMILES): CN1CCN(CCOc2nn(-c3ccccc3F)c3ccc(F)cc23)C1=O
InChIKey: MFXGWJILJOSHLE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293F cells measured at -65 mV holding potential by Qpatch clamp method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 372.38, ALogP 3.05, HBA 4, HBD 0, PSA 50.6, QED 0.69
Compound (SMILES): O=C1NCCN1CCOc1nn(-c2ccc(F)cc2F)c2ccc(F)cc12
InChIKey: JGWFEASWZPTQCO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293F cells measured at -65 mV holding potential by Qpatch clamp method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 376.34, ALogP 2.85, HBA 4, HBD 1, PSA 59.39, QED 0.75
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2cccc3c2cnn3-c2ccccc2F)C1=O
InChIKey: WGXUOYQUTHHSEZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293F cells measured at -65 mV holding potential by Qpatch clamp method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 396.42, ALogP 4.34, HBA 5, HBD 0, PSA 67.67, QED 0.65
Compound (SMILES): NC(=O)CN1CCN(c2cccc3c2cnn3-c2ccccc2F)C1=O
InChIKey: KKEDIYUEGVYWPE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293F cells measured at -65 mV holding potential by Qpatch clamp method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 353.36, ALogP 1.89, HBA 4, HBD 1, PSA 84.46, QED 0.78
Compound (SMILES): O=C(CN1CCN(c2cccc3c2cnn3-c2ccccc2F)C1=O)NC1CC1
InChIKey: RTLVFTLHWCSMKT-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293F cells measured at -65 mV holding potential by Qpatch clamp method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 393.42, ALogP 2.69, HBA 4, HBD 1, PSA 70.47, QED 0.72
Compound (SMILES): O=C(CN1CCN(c2cccc3c2cnn3-c2ccccc2F)C1=O)N1CCCC1
InChIKey: WDZXHUWJTRJVTF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293F cells measured at -65 mV holding potential by Qpatch clamp method
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 407.45, ALogP 3.03, HBA 4, HBD 0, PSA 61.68, QED 0.67
Compound (SMILES): O=C(CN1CCN(c2cccc3c2cnn3-c2ccccc2F)C1=O)N1CC[C@H](F)C1
InChIKey: VVMSTQZOIKYVBV-HNNXBMFYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293F cells measured at -65 mV holding potential by voltage-patch clamp method
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 425.44, ALogP 2.98, HBA 4, HBD 0, PSA 61.68, QED 0.65
Compound (SMILES): O=C(CN1CCN(c2cccc3c2cnn3-c2ccccc2F)C1=O)N1CC[C@H](O)C1
InChIKey: GROVRLXOCLXUMV-HNNXBMFYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293F cells measured at -65 mV holding potential by Qpatch clamp method
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 423.45, ALogP 2, HBA 5, HBD 1, PSA 81.91, QED 0.7
Compound (SMILES): O=C(CN1CCN(c2cccc3c2cnn3-c2ccccc2F)C1=O)N1CCC[C@H](F)C1
InChIKey: XCKOJHQDQVQSMM-INIZCTEOSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells by whole cell-patch clamp method
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 439.47, ALogP 3.37, HBA 4, HBD 0, PSA 61.68, QED 0.63
Compound (SMILES): CC(C)CC(=O)CN1CCN(c2cccc3c2cnn3-c2ccccc2F)C1=O
InChIKey: XTPMCCMBFJVEOA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293F cells measured at -65 mV holding potential by Qpatch clamp method
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 394.45, ALogP 4.02, HBA 4, HBD 0, PSA 58.44, QED 0.63
Compound (SMILES): O=C1N(Cc2ncco2)CCN1c1cccc2c1cnn2-c1ccccc1F
InChIKey: CWIZVJATUFGKBM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293F cells measured at -65 mV holding potential by Qpatch clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.38, ALogP 3.59, HBA 5, HBD 0, PSA 67.4, QED 0.55
Compound (SMILES): Cc1cncc(CN2CCN(c3cccc4c3cnn4-c3ccccc3F)C2=O)n1
InChIKey: WSFXDIIZYMRFBH-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells by whole cell-patch clamp method
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 402.43, ALogP 3.71, HBA 5, HBD 0, PSA 67.15, QED 0.52
Compound (SMILES): O=C1N(c2ccncc2)CCN1c1cccc2c1cnn2-c1ccccc1F
InChIKey: RPGAGCSEOOCHRH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293F cells measured at -65 mV holding potential by Qpatch clamp method
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 373.39, ALogP 4.01, HBA 4, HBD 0, PSA 54.26, QED 0.55
Compound (SMILES): O=C1CN(c2cccc3c2cnn3-c2ccccc2F)CCN1CC(=O)N1CC[C@H](F)C1
InChIKey: SYLLWFIHDZDGIO-INIZCTEOSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293F cells measured at -65 mV holding potential by Qpatch clamp method
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 439.47, ALogP 2.38, HBA 5, HBD 0, PSA 61.68, QED 0.63
Compound (SMILES): O=C1C2CN(Cc3ccccc3)CC2CN1c1cccc2c1cnn2-c1ccccc1F
InChIKey: MNFGXJGJVQMIQT-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells by whole cell-patch clamp method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 426.5, ALogP 4.26, HBA 4, HBD 0, PSA 41.37, QED 0.49
Compound (SMILES): CC(C)(O)CC(=O)N1C[C@H]2CN(c3cccc4c3cnn4-c3ccccc3F)C(=O)[C@H]2C1
InChIKey: RLXGMHWKXRLKHB-RDJZCZTQSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293F cells measured at -65 mV holding potential by voltage-patch clamp method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 436.49, ALogP 2.75, HBA 5, HBD 1, PSA 78.67, QED 0.68
Compound (SMILES): CC(C)(O)CC(=O)N1CC[C@H]2CN(c3cccc4c3cnn4-c3ccccc3F)C(=O)[C@H]21
InChIKey: VGPVZPALXCWXDX-NYHFZMIOSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells by whole cell-patch clamp method
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 436.49, ALogP 2.89, HBA 5, HBD 1, PSA 78.67, QED 0.68
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3nc(NC(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)sc3c2)ccn1
InChIKey: OEUFEFKBLXBIRS-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human C-RAF measured after 40 mins by scintillation counting
Measurement: IC50 = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 540.45, ALogP 6.13, HBA 6, HBD 2, PSA 93.21, QED 0.3
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3nc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)sc3c2)ccn1
InChIKey: IOTROVDBTOGLFR-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human C-RAF measured after 40 mins by scintillation counting
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 521.91, ALogP 6.16, HBA 6, HBD 3, PSA 105.24, QED 0.29
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3nc(NC(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)sc3c2)ccn1
InChIKey: OSDKCMJIQPHNPE-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human C-RAF measured after 40 mins by scintillation counting
Measurement: IC50 = 566 nM (pChEMBL 6.25)
Descriptors: MW 555.46, ALogP 6.52, HBA 6, HBD 3, PSA 105.24, QED 0.24
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3nc(NC(=O)Nc4ccc(Cl)c(Cl)c4)sc3c2)ccn1
InChIKey: KNOQVYGPDZKJHQ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human C-RAF measured after 40 mins by scintillation counting
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 488.36, ALogP 5.79, HBA 6, HBD 3, PSA 105.24, QED 0.33
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C(=O)C(C)C)CC4)cc3OC)ncc2SC)c1
InChIKey: YXBJKXUKIDUKIH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R mutant (unknown origin) expressed in baculovirus expression system after 1 hr by ELISA
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 562.7, ALogP 5.17, HBA 9, HBD 2, PSA 108.92, QED 0.26
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C(=O)CC)CC4)cc3OC)ncc2SC)c1
InChIKey: WAZLQAVHYOQHHY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R mutant (unknown origin) expressed in baculovirus expression system after 1 hr by ELISA
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 548.67, ALogP 4.93, HBA 9, HBD 2, PSA 108.92, QED 0.27
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C(=O)C(C)(C)C)CC4)cc3OC)ncc2SC)c1
InChIKey: XJCBAYFIITUVDS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R mutant (unknown origin) expressed in baculovirus expression system after 1 hr by ELISA
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 576.72, ALogP 5.56, HBA 9, HBD 2, PSA 108.92, QED 0.25
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C(=O)C(F)(F)F)CC4)cc3OC)ncc2SC)c1
InChIKey: LYCJWVRLAGIQEB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R mutant (unknown origin) expressed in baculovirus expression system after 1 hr by ELISA
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 588.61, ALogP 5.08, HBA 9, HBD 2, PSA 108.92, QED 0.26
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC(F)F)ncc2SC)c1
InChIKey: UUAOWKSAEYOOIY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R mutant (unknown origin) expressed in baculovirus expression system after 1 hr by ELISA
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 570.62, ALogP 5.13, HBA 9, HBD 2, PSA 108.92, QED 0.25
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C(=O)CC)CC4)cc3OC(F)F)ncc2SC)c1
InChIKey: YDWRFDRHSNTINI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R mutant (unknown origin) expressed in baculovirus expression system after 1 hr by ELISA
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 584.65, ALogP 5.52, HBA 9, HBD 2, PSA 108.92, QED 0.22
Compound (SMILES): Nc1cccnc1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1
InChIKey: XBKGMJNNALFSAJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulator activity at rat mGlu4 receptor
Measurement: EC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 392.8, ALogP 3.37, HBA 5, HBD 2, PSA 105.39, QED 0.66
Compound (SMILES): Nc1cccnc1C(=O)Nc1ccc(N2Cc3ccccc3CC2=O)c(Cl)c1
InChIKey: LEFGYKMJSALQBS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor expressed in CHO cells expressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 392.85, ALogP 3.66, HBA 4, HBD 2, PSA 88.32, QED 0.71
Compound (SMILES): Nc1cccnc1C(=O)Nc1ccc(N2CCc3ccccc3C2=O)c(Cl)c1
InChIKey: ZWSPYAIDAOBFID-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor expressed in CHO cells expressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 392.85, ALogP 3.77, HBA 4, HBD 2, PSA 88.32, QED 0.71
Compound (SMILES): Cc1cccc2c1C(=O)N(c1ccc(NC(=O)c3ncccc3N)cc1Cl)C2=O
InChIKey: GMUKIZAUXWBOSI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor expressed in CHO cells expressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 406.83, ALogP 3.68, HBA 5, HBD 2, PSA 105.39, QED 0.65
Compound (SMILES): Nc1cccnc1C(=O)Nc1ccc(N2Cc3ccccc3C2=O)c(Cl)c1
InChIKey: WLGIWTZAMCZKNC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor expressed in CHO cells expressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 378.82, ALogP 3.73, HBA 4, HBD 2, PSA 88.32, QED 0.73
Compound (SMILES): CC1c2ccccc2C(=O)N1c1ccc(NC(=O)c2ncccc2N)cc1Cl
InChIKey: QBPZOMXQDOXIOW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor expressed in CHO cells expressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 392.85, ALogP 4.29, HBA 4, HBD 2, PSA 88.32, QED 0.7
Compound (SMILES): Nc1cccnc1C(=O)Nc1ccc(N2Cc3ccc(Cl)cc3C2=O)c(Cl)c1
InChIKey: BSFSWQDELBLJJG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor expressed in CHO cells expressing Gqi5 by calcium mobilization assay
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 413.26, ALogP 4.38, HBA 4, HBD 2, PSA 88.32, QED 0.67
Compound (SMILES): COc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)c3ncccc3N)cc1Cl)C2
InChIKey: LXZKLGATLUDYKW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor expressed in CHO cells expressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 408.85, ALogP 3.74, HBA 5, HBD 2, PSA 97.55, QED 0.68
Compound (SMILES): Nc1cccnc1C(=O)Nc1ccc(N2Cc3ncccc3C2=O)c(Cl)c1
InChIKey: OVNPZKKOYABVCD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor expressed in CHO cells expressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 379.81, ALogP 3.12, HBA 5, HBD 2, PSA 101.21, QED 0.73
Compound (SMILES): Nc1cccnc1C(=O)Nc1ccc(N2CCCC2=O)c(Cl)c1
InChIKey: IDYFBSUTCWBHIY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor expressed in CHO cells expressing Gqi5 by calcium mobilization assay
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 330.78, ALogP 2.7, HBA 4, HBD 2, PSA 88.32, QED 0.91
Compound (SMILES): CC1(C)CC(=O)N(c2ccc(NC(=O)c3ncccc3N)cc2Cl)C1
InChIKey: JQAIPFMSOMFXNR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor expressed in CHO cells expressing Gqi5 by calcium mobilization assay
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 358.83, ALogP 3.33, HBA 4, HBD 2, PSA 88.32, QED 0.88
Compound (SMILES): CC1(C2CC2)CC(=O)N(c2ccc(NC(=O)c3ncccc3N)cc2Cl)C1
InChIKey: YTEJXIUUQRGICI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor expressed in CHO cells expressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 384.87, ALogP 3.72, HBA 4, HBD 2, PSA 88.32, QED 0.84
Compound (SMILES): Nc1cccnc1C(=O)Nc1ccc(N2CC(c3c(F)cccc3Cl)CC2=O)c(Cl)c1
InChIKey: SPXQSYJYZYXNHW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor expressed in CHO cells expressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 459.31, ALogP 4.88, HBA 4, HBD 2, PSA 88.32, QED 0.58
Compound (SMILES): Nc1cccnc1C(=O)Nc1ccc(N2CC(c3cccnc3)CC2=O)c(Cl)c1
InChIKey: OSQZJSCWIYLIPZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor expressed in CHO cells expressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 407.86, ALogP 3.49, HBA 5, HBD 2, PSA 101.21, QED 0.69
Compound (SMILES): Nc1cccnc1C(=O)Nc1ccc(N2CC(Cc3ccccc3)CC2=O)c(Cl)c1
InChIKey: GMARWYTUKIGILU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor expressed in CHO cells expressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 420.9, ALogP 4.17, HBA 4, HBD 2, PSA 88.32, QED 0.65
Compound (SMILES): CC(C)CC1CC(=O)N(c2ccc(NC(=O)c3ncccc3N)cc2Cl)C1
InChIKey: WQSLMUFBNLLTHV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor expressed in CHO cells expressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 386.88, ALogP 3.97, HBA 4, HBD 2, PSA 88.32, QED 0.81
Compound (SMILES): Nc1cccnc1C(=O)Nc1ccc(N2CC3(CCCC3)CC2=O)c(Cl)c1
InChIKey: CRSGVGNUNMJTOK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor expressed in CHO cells expressing Gqi5 by calcium mobilization assay
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 384.87, ALogP 3.87, HBA 4, HBD 2, PSA 88.32, QED 0.84
Compound (SMILES): Nc1cccnc1C(=O)Nc1ccc(N2CC3(CCCCC3)CC2=O)c(Cl)c1
InChIKey: LJJDQIXCCNCEGV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor expressed in CHO cells expressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 398.89, ALogP 4.26, HBA 4, HBD 2, PSA 88.32, QED 0.81
Compound (SMILES): Nc1cccnc1C(=O)Nc1ccc(N2C(=O)C3CCC2C3)c(Cl)c1
InChIKey: YFJMQCAHONJBTO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor expressed in CHO cells expressing Gqi5 by calcium mobilization assay
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 356.81, ALogP 3.08, HBA 4, HBD 2, PSA 88.32, QED 0.88
Compound (SMILES): CCc1cnc(Oc2ccc(NC(=O)c3ncccc3N)cc2Cl)nc1
InChIKey: PPXUWNRZEJBIOV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulator activity at rat mGlu4 receptor
Measurement: EC50 = 46.6 nM (pChEMBL 7.329999923706055)
Descriptors: MW 369.81, ALogP 3.71, HBA 6, HBD 2, PSA 103.02, QED 0.71
Compound (SMILES): Cc1ncc(Oc2ccc(NC(=O)c3ncccc3N)cc2Cl)cn1
InChIKey: NPWXHVJMCNCZDA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor expressed in CHO cells expressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 355.79, ALogP 3.46, HBA 6, HBD 2, PSA 103.02, QED 0.74
Compound (SMILES): Fc1ccc(Nc2n[nH]c3cccnc23)cc1Cl
InChIKey: SBDWTBISUBYOMI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor expressed in CHO cells expressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 262.68, ALogP 3.49, HBA 3, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): Nc1cccnc1C(=O)Nc1cccc(Cl)c1
InChIKey: JPOAMVOESKRGJG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor expressed in CHO cells expressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 247.69, ALogP 2.57, HBA 3, HBD 2, PSA 68.01, QED 0.86
Compound (SMILES): COc1cc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1OCCCc1ccccc1
InChIKey: PNROEQYQIZJINW-VWLOTQADSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta2 receptor expressed in CHO cells
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 488.58, ALogP 4.12, HBA 6, HBD 4, PSA 103.81, QED 0.22
Compound (SMILES): COc1cc(CCNC[C@@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1OCCCc1ccccc1
InChIKey: PNROEQYQIZJINW-RUZDIDTESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta2 receptor expressed in CHO cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 488.58, ALogP 4.12, HBA 6, HBD 4, PSA 103.81, QED 0.22
Compound (SMILES): COc1cc(CCNCCc2ccc(O)c3[nH]c(=O)ccc23)ccc1OCCCc1ccccc1
InChIKey: ROTBWFGDDNEYCJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta2 receptor expressed in CHO cells
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 472.59, ALogP 4.63, HBA 5, HBD 3, PSA 83.58, QED 0.26
Compound (SMILES): COc1cc(CCNC[C@H](O)c2ccc(O)c(O)c2)ccc1OCCCc1ccccc1
InChIKey: PGSGTPNUOJTSEM-DEOSSOPVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta2 receptor expressed in CHO cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 437.54, ALogP 3.98, HBA 6, HBD 4, PSA 91.18, QED 0.25
Compound (SMILES): COc1cc(CCNC[C@@H](O)c2ccc(O)c(O)c2)ccc1OCCCc1ccccc1
InChIKey: PGSGTPNUOJTSEM-XMMPIXPASA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta2 receptor expressed in CHO cells
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 437.54, ALogP 3.98, HBA 6, HBD 4, PSA 91.18, QED 0.25
Compound (SMILES): COc1cc(CCNCCc2ccc(O)c(O)c2)ccc1OCCCc1ccccc1
InChIKey: FNDYKBLJPFQMEN-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta2 receptor expressed in CHO cells
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 421.54, ALogP 4.49, HBA 5, HBD 3, PSA 70.95, QED 0.3
Compound (SMILES): COc1cc(CCNC[C@H](O)c2ccc(O)c3c2OCC(=O)N3)ccc1OCCCc1ccccc1
InChIKey: VAGMAHDJGBPZIB-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta2 receptor expressed in CHO cells
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 492.57, ALogP 3.61, HBA 7, HBD 4, PSA 109.28, QED 0.23
Compound (SMILES): COc1cc(CCNC[C@@H](O)c2ccc(O)c3c2OCC(=O)N3)ccc1OCCCc1ccccc1
InChIKey: VAGMAHDJGBPZIB-HSZRJFAPSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta2 receptor expressed in CHO cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 492.57, ALogP 3.61, HBA 7, HBD 4, PSA 109.28, QED 0.23
Compound (SMILES): COc1cc(CCNCCc2ccc(O)c3c2OCC(=O)N3)ccc1OCCCc1ccccc1
InChIKey: XFQRGEPJIICUBL-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta2 receptor expressed in CHO cells
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 476.57, ALogP 4.12, HBA 6, HBD 3, PSA 89.05, QED 0.27
Compound (SMILES): COc1ccccc1OCCNC[C@H](O)c1ccc(O)c(O)c1
InChIKey: AFWAVLNIGSUCHI-HNNXBMFYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at beta2-adrenergic receptor (unknown origin) expressed in HEK293T cells harboring GFP/Rluc2-tagged beta-arrestin2 assessed as increase in beta-arrestin2 recruitment incubated for 5 mins in presence of GSK2 and coelenterazine 400a by BRET assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 319.36, ALogP 1.81, HBA 6, HBD 4, PSA 91.18, QED 0.44
Compound (SMILES): COc1ccccc1OCCNC[C@@H](O)c1ccc(O)c(O)c1
InChIKey: AFWAVLNIGSUCHI-OAHLLOKOSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta2 receptor expressed in CHO cells
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 319.36, ALogP 1.81, HBA 6, HBD 4, PSA 91.18, QED 0.44
Compound (SMILES): COc1ccccc1OCCNCCc1ccc(O)c(O)c1
InChIKey: RNAXJKKVCJEZIO-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta2 receptor expressed in CHO cells
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 303.36, ALogP 2.32, HBA 5, HBD 3, PSA 70.95, QED 0.52
Compound (SMILES): COc1ccccc1OCCNC[C@H](O)COc1cccc2[nH]c3ccccc3c12
InChIKey: OGHNVEJMJSYVRP-KRWDZBQOSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-CGP-12177 from human beta2-adrenergic receptor expressed in CHO cells after 60 mins by radioligand competition binding assay
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 406.48, ALogP 3.74, HBA 5, HBD 3, PSA 75.74, QED 0.35
Compound (SMILES): COc1ccccc1OCCNC[C@@H](O)COc1cccc2[nH]c3ccccc3c12
InChIKey: OGHNVEJMJSYVRP-QGZVFWFLSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [125I]-orexin A from human OX1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 406.48, ALogP 3.74, HBA 5, HBD 3, PSA 75.74, QED 0.35
Compound (SMILES): O=c1ccn(-c2ccnc(-c3ccccc3)n2)cc1O
InChIKey: DCYPJOHMDYMBFX-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of recombinant human C-terminal His6-tagged MB-COMT expressed in Bacmid using SAM/dopamine as substrate preincubated for 2 hrs followed by substrate addition measured after 25 mins by SAC TAMRA tracer-based fluorescence polarization assay
Measurement: IC50 = 706 nM (pChEMBL 6.150000095367432)
Descriptors: MW 265.27, ALogP 2, HBA 5, HBD 1, PSA 68.01, QED 0.77
Compound (SMILES): O=c1ccn(-c2nc(-c3ccccn3)cs2)cc1O
InChIKey: SETOWHMDBVRTNM-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of recombinant human C-terminal His6-tagged MB-COMT expressed in Bacmid using SAM/dopamine as substrate preincubated for 2 hrs followed by substrate addition measured after 25 mins by SAC TAMRA tracer-based fluorescence polarization assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 271.3, ALogP 2.06, HBA 6, HBD 1, PSA 68.01, QED 0.77
Compound (SMILES): O=c1ccn(-c2ccnc(-c3ccccc3)c2)cc1O
InChIKey: KXAJMJGOUYGYIO-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of recombinant human C-terminal His6-tagged MB-COMT expressed in Bacmid using SAM/dopamine as substrate preincubated for 2 hrs followed by substrate addition measured after 25 mins by SAC TAMRA tracer-based fluorescence polarization assay
Measurement: IC50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 264.28, ALogP 2.61, HBA 4, HBD 1, PSA 55.12, QED 0.77
Compound (SMILES): O=c1ccn(-c2cccc(-c3ccccc3)n2)cc1O
InChIKey: CLXASNPRYTUWKJ-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of recombinant human C-terminal His6-tagged MB-COMT expressed in Bacmid using SAM/dopamine as substrate preincubated for 2 hrs followed by substrate addition measured after 25 mins by SAC TAMRA tracer-based fluorescence polarization assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 264.28, ALogP 2.61, HBA 4, HBD 1, PSA 55.12, QED 0.77
Compound (SMILES): O=c1ccn(-c2nccc(-c3ccccc3)c2F)cc1O
InChIKey: GQWSHXNJDYQBLO-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of recombinant human C-terminal His6-tagged MB-COMT expressed in Bacmid using SAM/dopamine as substrate preincubated for 2 hrs followed by substrate addition measured after 25 mins by SAC TAMRA tracer-based fluorescence polarization assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 282.27, ALogP 2.74, HBA 4, HBD 1, PSA 55.12, QED 0.79
Compound (SMILES): O=c1ccn(-c2cc(-c3ccccc3)ccn2)cc1O
InChIKey: QWTHMOHMTPERDO-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of recombinant human C-terminal His6-tagged soluble COMT transfected in Escherichia coli BL21-Gold (DE3) using SAM/dopamine as substrate preincubated for 2 hrs followed by substrate addition measured after 25 mins by SAC TAMRA tracer-based fluorescence polarization assay
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 264.28, ALogP 2.61, HBA 4, HBD 1, PSA 55.12, QED 0.77
Compound (SMILES): O=c1ccn(-c2ncccc2-c2ccccc2)cc1O
InChIKey: KIGXDPHWDLSPPT-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of recombinant human C-terminal His6-tagged MB-COMT expressed in Bacmid using SAM/dopamine as substrate preincubated for 2 hrs followed by substrate addition measured after 25 mins by SAC TAMRA tracer-based fluorescence polarization assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 264.28, ALogP 2.61, HBA 4, HBD 1, PSA 55.12, QED 0.77
Compound (SMILES): O=c1ccn(-c2nccc3ccccc23)cc1O
InChIKey: BJNVFSFELJUUTA-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of recombinant human C-terminal His6-tagged MB-COMT expressed in Bacmid using SAM/dopamine as substrate preincubated for 2 hrs followed by substrate addition measured after 25 mins by SAC TAMRA tracer-based fluorescence polarization assay
Measurement: IC50 = 962 nM (pChEMBL 6.019999980926514)
Descriptors: MW 238.25, ALogP 2.09, HBA 4, HBD 1, PSA 55.12, QED 0.71
Compound (SMILES): Cc1cn2nc(-n3ccc(=O)c(O)c3)ccc2n1
InChIKey: KMEGPWBXUHODAZ-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of recombinant human C-terminal His6-tagged MB-COMT expressed in Bacmid using SAM/dopamine as substrate preincubated for 2 hrs followed by substrate addition measured after 25 mins by SAC TAMRA tracer-based fluorescence polarization assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 242.24, ALogP 0.89, HBA 6, HBD 1, PSA 72.42, QED 0.69
Compound (SMILES): CC(C)(C)c1nc(-c2ccnc(-n3ccc(=O)c(O)c3)c2)cs1
InChIKey: RVUOQRLYPUULTH-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of recombinant rat C-terminal His10-tagged MB-COMT transfected in Escherichia coli BL21-CodonPlus(DE3)-RIPL using SAM/dopamine as substrate preincubated for 2 hrs followed by substrate addition measured after 25 mins by SAC TAMRA tracer-based fluorescence polarization assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 327.41, ALogP 3.36, HBA 6, HBD 1, PSA 68.01, QED 0.78
Compound (SMILES): O=c1ccn(-c2cc(-c3cnn(Cc4ccccc4)c3)ccn2)cc1O
InChIKey: ZGZVBPHOEZGAFJ-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of recombinant rat C-terminal His10-tagged MB-COMT transfected in Escherichia coli BL21-CodonPlus(DE3)-RIPL using SAM/dopamine as substrate preincubated for 2 hrs followed by substrate addition measured after 25 mins by SAC TAMRA tracer-based fluorescence polarization assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 344.37, ALogP 2.85, HBA 6, HBD 1, PSA 72.94, QED 0.62
Compound (SMILES): O=c1ccn(-c2cc(-c3ccc(Cl)c(Cl)c3)ccn2)cc1O
InChIKey: GWOKGPRSSNNVTF-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of recombinant rat C-terminal His10-tagged MB-COMT transfected in Escherichia coli BL21-CodonPlus(DE3)-RIPL using SAM/dopamine as substrate preincubated for 2 hrs followed by substrate addition measured after 25 mins by SAC TAMRA tracer-based fluorescence polarization assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 333.17, ALogP 3.91, HBA 4, HBD 1, PSA 55.12, QED 0.77
Compound (SMILES): O=c1ccn(-c2cc(-c3cccc(C(F)(F)F)n3)ccn2)cc1O
InChIKey: WWKARKUYQXYXAW-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of recombinant rat C-terminal His10-tagged MB-COMT transfected in Escherichia coli BL21-CodonPlus(DE3)-RIPL using SAM/dopamine as substrate preincubated for 2 hrs followed by substrate addition measured after 25 mins by SAC TAMRA tracer-based fluorescence polarization assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 333.27, ALogP 3.02, HBA 5, HBD 1, PSA 68.01, QED 0.78
Compound (SMILES): COc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)Cc1ccccc1
InChIKey: JFUMZUDCYQISOE-ZSPCPPPXSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of estrone sulfatase (unknown origin) transfected in HEK293 cells using E1S as substrate
Measurement: IC50 = 0.024 nM (pChEMBL 10.619999885559082)
Descriptors: MW 471.62, ALogP 4.11, HBA 5, HBD 2, PSA 98.85, QED 0.68
Compound (SMILES): COC(=O)c1cc(S(=O)(=O)NC[C@H]2OC(O)[C@H](NC(=O)c3cccc(Br)c3)[C@@H](O)[C@@H]2O)oc1C
InChIKey: GGUKCWIKTZNCOC-YFAUVBGMSA-N
Target: Hexokinase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52789
Assay: Inhibition of His-tagged human HK2 (17 to 916 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo assay in presence of MgATP
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 563.38, ALogP -0.35, HBA 10, HBD 5, PSA 184.63, QED 0.28
Compound (SMILES): Cc1oc(S(=O)(=O)NC[C@H]2OC(O)[C@H](NC(=O)c3cccc(Br)c3)[C@@H](O)[C@@H]2O)cc1C(=O)O
InChIKey: GEVMYBPXLUPCSS-VGFLMNAYSA-N
Target: Hexokinase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52789
Assay: Inhibition of His-tagged human HK2 (17 to 916 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo assay in presence of MgATP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 549.35, ALogP -0.44, HBA 9, HBD 6, PSA 195.63, QED 0.26
Compound (SMILES): COc1cc(C(=O)N[C@H]2C(O)O[C@H](CNS(=O)(=O)c3cccc(Cl)c3Cl)[C@@H](O)[C@@H]2O)cc(-c2ccc(C#N)cc2)c1
InChIKey: HBGMCCARHCLDCH-AREUJWMLSA-N
Target: Hexokinase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52789
Assay: Inhibition of His-tagged human HK2 (17 to 916 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo assay in presence of MgATP
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 622.48, ALogP 2.06, HBA 9, HBD 5, PSA 178.21, QED 0.25
Compound (SMILES): O=C(N[C@H]1C(O)O[C@H](CNS(=O)(=O)c2cccc(Cl)c2Cl)[C@@H](O)[C@@H]1O)c1ccc(Cl)s1
InChIKey: CVQFRAYLNRYJHG-HBVMVRLTSA-N
Target: Hexokinase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52789
Assay: Inhibition of His-tagged human HK2 (17 to 916 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo assay in presence of MgATP
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 531.82, ALogP 1.22, HBA 8, HBD 5, PSA 145.19, QED 0.38
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)N[C@H]2C(O)O[C@H](CNS(=O)(=O)c3cccc(Cl)c3Cl)[C@@H](O)[C@@H]2O)c1
InChIKey: OLXVEYIVRFXMOJ-BCSBAJJNSA-N
Target: Hexokinase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52789
Assay: Inhibition of His-tagged human HK2 (17 to 916 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo assay in presence of MgATP
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 572.4, ALogP -0.03, HBA 10, HBD 5, PSA 205.4, QED 0.21
Compound (SMILES): O=S(=O)(N[C@H]1C(O)O[C@H](CNS(=O)(=O)c2cccc(Cl)c2Cl)[C@@H](O)[C@@H]1O)c1cccc(-c2ccccc2)c1
InChIKey: UPUUSXGZDJAZHZ-ZAYLURJQSA-N
Target: Hexokinase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52789
Assay: Inhibition of His-tagged human HK2 (17 to 916 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo assay in presence of MgATP
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 603.5, ALogP 1.72, HBA 8, HBD 5, PSA 162.26, QED 0.26
Compound (SMILES): O=S(=O)(N[C@H]1C(O)O[C@H](CNS(=O)(=O)c2cccc(Cl)c2Cl)[C@@H](O)[C@@H]1O)c1cccc(-c2ccc(Cl)cc2)c1
InChIKey: CMHAMQNLCYBPRB-ZAYLURJQSA-N
Target: Hexokinase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52789
Assay: Inhibition of His-tagged human HK2 (17 to 916 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo assay in presence of MgATP
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 637.95, ALogP 2.38, HBA 8, HBD 5, PSA 162.26, QED 0.25
Compound (SMILES): O=S(=O)(N[C@H]1C(O)O[C@H](CNS(=O)(=O)c2cccc(Cl)c2Cl)[C@@H](O)[C@@H]1O)c1ccc(Cl)c(Cl)c1
InChIKey: CEOOHSGXBNPEFD-BCSBAJJNSA-N
Target: Hexokinase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52789
Assay: Inhibition of His-tagged human HK2 (17 to 916 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo assay in presence of MgATP
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 596.29, ALogP 1.36, HBA 8, HBD 5, PSA 162.26, QED 0.32
Compound (SMILES): O=S(=O)(N[C@H]1C(O)O[C@H](CNS(=O)(=O)c2cccc(Cl)c2Cl)[C@@H](O)[C@@H]1O)c1ccc(Cl)s1
InChIKey: JSGQKFVOQQZRFN-DPLLHVDMSA-N
Target: Hexokinase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52789
Assay: Inhibition of His-tagged human HK2 (17 to 916 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo assay in presence of MgATP
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 567.88, ALogP 0.77, HBA 9, HBD 5, PSA 162.26, QED 0.33
Compound (SMILES): CO[C@@H](C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(C(F)(F)F)c2)cnc2cc(Cl)nn12
InChIKey: DQAMYCOSCKYKTB-VIFPVBQESA-N
Target: Baculoviral IAP repeat-containing protein 3/Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of cIAP2-MALT1 (unknown origin) expressed in HEK293 cells assessed as inhibition of NFkappaB signaling after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.031 nM (pChEMBL 10.510000228881836)
Descriptors: MW 481.83, ALogP 3.73, HBA 9, HBD 2, PSA 124.15, QED 0.44