lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3cccc(OC)c3)C2)CC1
InChIKey: CNCZYARBRUPEET-QGZVFWFLSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Agonist activity at rat muscarinic M1 receptor expressed in CHO cells
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 389.5, ALogP 2.51, HBA 5, HBD 1, PSA 71.11, QED 0.84
Compound (SMILES): CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3ccc(F)c(F)c3)C2)CC1
InChIKey: IJQXDFSCRFNWAM-OAHLLOKOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Agonist activity at rat muscarinic M1 receptor expressed in CHO cells
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 395.45, ALogP 2.78, HBA 4, HBD 1, PSA 61.88, QED 0.85
Compound (SMILES): CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3ccc(C)cc3)C2)CC1
InChIKey: JKJPQSZAVSDSPV-GOSISDBHSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Agonist activity at rat muscarinic M1 receptor expressed in CHO cells
Measurement: EC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 373.5, ALogP 2.81, HBA 4, HBD 1, PSA 61.88, QED 0.88
Compound (SMILES): CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)C3CCCCC3)C2)CC1
InChIKey: NWXCHPFLJBTGEW-QGZVFWFLSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Agonist activity at rat muscarinic M1 receptor expressed in CHO cells
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 365.52, ALogP 2.77, HBA 4, HBD 1, PSA 61.88, QED 0.83
Compound (SMILES): CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3cccs3)C2)CC1
InChIKey: NQGIVGGFNIKUAD-CQSZACIVSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Agonist activity at rat muscarinic M1 receptor expressed in CHO cells
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 365.5, ALogP 2.56, HBA 5, HBD 1, PSA 61.88, QED 0.89
Compound (SMILES): CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3ccc(OC)cc3)C2)CC1
InChIKey: PJYBLQXVAYMXHC-QGZVFWFLSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Agonist activity at rat muscarinic M1 receptor expressed in CHO cells
Measurement: EC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 389.5, ALogP 2.51, HBA 5, HBD 1, PSA 71.11, QED 0.84
Compound (SMILES): CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3ccccc3Cl)C2)CC1
InChIKey: VSYRZNVEBYAZBF-OAHLLOKOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Agonist activity at rat muscarinic M1 receptor expressed in CHO cells
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 393.92, ALogP 3.16, HBA 4, HBD 1, PSA 61.88, QED 0.85
Compound (SMILES): CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)C3CCCC3)C2)CC1
InChIKey: NTSQDFWSCSUPSQ-MRXNPFEDSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Agonist activity at rat muscarinic M1 receptor expressed in CHO cells
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 351.49, ALogP 2.38, HBA 4, HBD 1, PSA 61.88, QED 0.84
Compound (SMILES): CC(=O)N[C@H]1C(C)(C)[C@H](Oc2ccc(C#N)c(C#N)c2)C1(C)C
InChIKey: JDCPEMFDVNKJIM-WKILWMFISA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR overexpressed in human LNCAP cells by luciferase reporter gene assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 311.39, ALogP 2.75, HBA 4, HBD 1, PSA 85.91, QED 0.93
Compound (SMILES): CC(=O)N[C@H]1C(C)(C)[C@H](Oc2ccc(C#N)c(Cl)c2)C1(C)C
InChIKey: ZFUFVCZHRACWKR-SHTZXODSSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR overexpressed in human LNCAP cells by luciferase reporter gene assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 320.82, ALogP 3.53, HBA 3, HBD 1, PSA 62.12, QED 0.93
Compound (SMILES): CC(=O)N[C@H]1C(C)(C)[C@H](Oc2ccc(C#N)c(C)c2)C1(C)C
InChIKey: OQYHYFVZXHZEGJ-WKILWMFISA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR overexpressed in human LNCAP cells by luciferase reporter gene assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 300.4, ALogP 3.18, HBA 3, HBD 1, PSA 62.12, QED 0.93
Compound (SMILES): CC(=O)N[C@H]1C(C)(C)[C@H](Oc2ccc(C#N)c(C(F)(F)F)c2)C1(C)C
InChIKey: URADNFWSEYDNBU-SHTZXODSSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR overexpressed in human LNCAP cells by luciferase reporter gene assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 354.37, ALogP 3.9, HBA 3, HBD 1, PSA 62.12, QED 0.9
Compound (SMILES): CC(=O)N[C@H]1C(C)(C)[C@H](Oc2ccc(C#N)cc2Cl)C1(C)C
InChIKey: APXJIEYWEBMQHD-SHTZXODSSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR overexpressed in human LNCAP cells by luciferase reporter gene assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 320.82, ALogP 3.53, HBA 3, HBD 1, PSA 62.12, QED 0.93
Compound (SMILES): CC(=O)N[C@H]1C(C)(C)[C@H](Oc2ccc(C#N)c(C)n2)C1(C)C
InChIKey: QNZOJVVHJFVPAF-SHTZXODSSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR overexpressed in human LNCAP cells by luciferase reporter gene assay
Measurement: IC50 = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 301.39, ALogP 2.58, HBA 4, HBD 1, PSA 75.01, QED 0.93
Compound (SMILES): CC1(C)[C@H](NC(=O)c2cnccn2)C(C)(C)[C@H]1Oc1ccc(C#N)c(Cl)c1
InChIKey: UJGHHBVDUKXUCV-IYARVYRRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR overexpressed in human LNCAP cells by luciferase reporter gene assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 384.87, ALogP 3.61, HBA 5, HBD 1, PSA 87.9, QED 0.87
Compound (SMILES): CC1(C)[C@H](NC(=O)c2cc[nH]n2)C(C)(C)[C@H]1Oc1ccc(C#N)c(Cl)c1
InChIKey: XOFDRIAHHHTIGT-QAQDUYKDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR overexpressed in human LNCAP cells by luciferase reporter gene assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 372.86, ALogP 3.55, HBA 4, HBD 2, PSA 90.8, QED 0.86
Compound (SMILES): CC1(C)[C@H](NC(=O)c2cn[nH]c2)C(C)(C)[C@H]1Oc1ccc(C#N)c(Cl)c1
InChIKey: OXXAYEVCIGATTD-QAQDUYKDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR overexpressed in human LNCAP cells by luciferase reporter gene assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 372.86, ALogP 3.55, HBA 4, HBD 2, PSA 90.8, QED 0.86
Compound (SMILES): Cn1cc(C(=O)N[C@H]2C(C)(C)[C@H](Oc3ccc(C#N)c(Cl)c3)C2(C)C)cn1
InChIKey: FKULQAVJJAYQIS-IYARVYRRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR overexpressed in human LNCAP cells by luciferase reporter gene assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 386.88, ALogP 3.56, HBA 5, HBD 1, PSA 79.94, QED 0.87
Compound (SMILES): Cc1cc(C(=O)N[C@H]2C(C)(C)[C@H](Oc3ccc(C#N)c(Cl)c3)C2(C)C)nn1C
InChIKey: LWPHEGPKWIUWHE-WGSAOQKQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR overexpressed in human LNCAP cells by luciferase reporter gene assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 400.91, ALogP 3.87, HBA 5, HBD 1, PSA 79.94, QED 0.84
Compound (SMILES): Cc1nnc(C(=O)N[C@H]2C(C)(C)[C@H](Oc3ccc(C#N)c(Cl)c3)C2(C)C)o1
InChIKey: KQSSBUAGCHWZQA-QAQDUYKDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR overexpressed in human LNCAP cells by luciferase reporter gene assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 388.86, ALogP 3.52, HBA 6, HBD 1, PSA 101.04, QED 0.86
Compound (SMILES): CC1(C)[C@H](NC(=O)c2cnc3ncccn23)C(C)(C)[C@H]1Oc1ccc(C#N)c(Cl)c1
InChIKey: BPBNRBPFAJMRAQ-WGSAOQKQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR overexpressed in human LNCAP cells by luciferase reporter gene assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 423.9, ALogP 3.87, HBA 6, HBD 1, PSA 92.31, QED 0.69
Compound (SMILES): Cc1nc2ncccn2c1C(=O)N[C@H]1C(C)(C)[C@H](Oc2ccc(C#N)c(Cl)c2)C1(C)C
InChIKey: RTYRPBCRONQBGK-MXVIHJGJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR overexpressed in human LNCAP cells by luciferase reporter gene assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 437.93, ALogP 4.17, HBA 6, HBD 1, PSA 92.31, QED 0.66
Compound (SMILES): COCCn1ccc(C(=O)N[C@H]2C(C)(C)[C@H](Oc3ccc(C#N)c(Cl)c3)C2(C)C)n1
InChIKey: XYFZEIFUYSVWKD-MXVIHJGJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR overexpressed in human LNCAP cells by luciferase reporter gene assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 430.94, ALogP 3.67, HBA 6, HBD 1, PSA 89.17, QED 0.72
Compound (SMILES): CC1(C)[C@H](NC(=O)c2ccn(CCO)n2)C(C)(C)[C@H]1Oc1ccc(C#N)c(Cl)c1
InChIKey: HHRVRIGYVNQMQH-WGSAOQKQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR overexpressed in human LNCAP cells by luciferase reporter gene assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 416.91, ALogP 3.01, HBA 6, HBD 2, PSA 100.17, QED 0.75
Compound (SMILES): CC1(C)[C@H](NC(=O)c2cnn(CCO)c2)C(C)(C)[C@H]1Oc1ccc(C#N)c(Cl)c1
InChIKey: HJJNHDLYWZTKGQ-WGSAOQKQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR overexpressed in human LNCAP cells by luciferase reporter gene assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 416.91, ALogP 3.01, HBA 6, HBD 2, PSA 100.17, QED 0.75
Compound (SMILES): CC1(C)[C@H](NC(=O)c2ccn(CCC#N)n2)C(C)(C)[C@H]1Oc1ccc(C#N)c(Cl)c1
InChIKey: PKZKNOIUSVWNMX-MXVIHJGJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR overexpressed in human LNCAP cells by luciferase reporter gene assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 425.92, ALogP 3.93, HBA 6, HBD 1, PSA 103.73, QED 0.75
Compound (SMILES): CNC(=O)Cn1ccc(C(=O)N[C@H]2C(C)(C)[C@H](Oc3ccc(C#N)c(Cl)c3)C2(C)C)n1
InChIKey: QZVUDGBPCSXUBE-MXVIHJGJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR overexpressed in human LNCAP cells by luciferase reporter gene assay
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 443.94, ALogP 2.77, HBA 6, HBD 2, PSA 109.04, QED 0.71
Compound (SMILES): CN(C)C(=O)Cn1ccc(C(=O)N[C@H]2C(C)(C)[C@H](Oc3ccc(C#N)c(Cl)c3)C2(C)C)n1
InChIKey: BQRYLDCZCTUJSL-MEMLXQNLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR overexpressed in human LNCAP cells by luciferase reporter gene assay
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 457.96, ALogP 3.11, HBA 6, HBD 1, PSA 100.25, QED 0.72
Compound (SMILES): CCCC(CC)NC(=O)c1cnn(-c2ccccc2)c1NS(=O)(=O)c1ccc(C)cc1
InChIKey: CSXJDDPSJQGTQW-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at human FPR1 in human neutrophils assessed as inhibition of fMLF-stimulated intracellular calcium mobilisation by FLIPR assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 440.57, ALogP 4.29, HBA 5, HBD 2, PSA 93.09, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2c(C(=O)NC3CCOCC3)cnn2-c2ccccc2)cc1
InChIKey: XUICATCWRHDGPN-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at human FPR1 in human neutrophils assessed as inhibition of fMLF-stimulated intracellular calcium mobilisation by FLIPR assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 440.53, ALogP 2.89, HBA 6, HBD 2, PSA 102.32, QED 0.61
Compound (SMILES): CCC(CC)NC(=O)c1cnn(-c2ccccc2)c1NS(=O)(=O)c1ccccc1C
InChIKey: UBIPXJMGZGJHMU-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at human FPR1 in human neutrophils assessed as inhibition of fMLF-stimulated intracellular calcium mobilisation by FLIPR assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 426.54, ALogP 3.9, HBA 5, HBD 2, PSA 93.09, QED 0.57
Compound (SMILES): CCC(CC)NC(=O)c1cnn(-c2ccccc2)c1NS(=O)(=O)c1ccccc1
InChIKey: PLSACLAQHRXXAE-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at human FPR1 in human neutrophils assessed as inhibition of fMLF-stimulated intracellular calcium mobilisation by FLIPR assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 412.52, ALogP 3.59, HBA 5, HBD 2, PSA 93.09, QED 0.59
Compound (SMILES): CCC(CC)NC(=O)c1cnn(-c2ccccc2)c1NS(=O)(=O)C1CCCC1
InChIKey: DIYQHXAHSSLPHW-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at human FPR1 in human neutrophils assessed as inhibition of fMLF-stimulated intracellular calcium mobilisation by FLIPR assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 404.54, ALogP 3.48, HBA 5, HBD 2, PSA 93.09, QED 0.7
Compound (SMILES): CCC(CC)NC(=O)c1nnn(-c2ccccc2)c1NS(=O)(=O)c1ccc(C)cc1
InChIKey: ZAEOSRJQGLBEGF-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at human FPR1 in human neutrophils assessed as inhibition of fMLF-stimulated intracellular calcium mobilisation by FLIPR assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 427.53, ALogP 3.29, HBA 6, HBD 2, PSA 105.98, QED 0.57
Compound (SMILES): CCC(CC)NC(=O)c1ncn(-c2ccccc2)c1NS(=O)(=O)c1ccc(C)cc1
InChIKey: PGVDOQBTJPQKAP-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at human FPR1 in human neutrophils assessed as inhibition of fMLF-stimulated intracellular calcium mobilisation by FLIPR assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 426.54, ALogP 3.9, HBA 5, HBD 2, PSA 93.09, QED 0.57
Compound (SMILES): CCC(CC)NC(=O)c1cn(-c2ccccc2)nc1NS(=O)(=O)c1ccc(C)cc1
InChIKey: QZDKZPDCVTYPII-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at human FPR1 in human neutrophils assessed as inhibition of fMLF-stimulated intracellular calcium mobilisation by FLIPR assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 426.54, ALogP 3.9, HBA 5, HBD 2, PSA 93.09, QED 0.57
Compound (SMILES): CCC(CC)NC(=O)c1cnn(-c2ccccc2Cl)c1NS(=O)(=O)c1ccc(C)cc1
InChIKey: GZGDVCWRIYBOCH-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at human FPR1 in human neutrophils assessed as inhibition of fMLF-stimulated intracellular calcium mobilisation by FLIPR assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 460.99, ALogP 4.55, HBA 5, HBD 2, PSA 93.09, QED 0.52
Compound (SMILES): CCC(CC)NC(=O)c1cnn(-c2ccc(C#N)cc2)c1NS(=O)(=O)c1ccc(C)cc1
InChIKey: NNKKPKVDEZSGOL-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at human FPR1 in human neutrophils assessed as inhibition of fMLF-stimulated intracellular calcium mobilisation by FLIPR assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 451.55, ALogP 3.77, HBA 6, HBD 2, PSA 116.88, QED 0.54
Compound (SMILES): CCC(CC)NC(=O)c1cnn(-c2ccccn2)c1NS(=O)(=O)c1ccc(C)cc1
InChIKey: JESJFQSTKPDBFW-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at human FPR1 in human neutrophils assessed as inhibition of fMLF-stimulated intracellular calcium mobilisation by FLIPR assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 427.53, ALogP 3.29, HBA 6, HBD 2, PSA 105.98, QED 0.57
Compound (SMILES): CCC(CC)NC(=O)c1cnn(Cc2ccccc2)c1NS(=O)(=O)c1ccc(C)cc1
InChIKey: VAHWUGMTTGPDQF-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at human FPR1 in human neutrophils assessed as inhibition of fMLF-stimulated intracellular calcium mobilisation by FLIPR assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 440.57, ALogP 3.96, HBA 5, HBD 2, PSA 93.09, QED 0.53
Compound (SMILES): CCC(CC)NC(=O)c1cnn(C(C)C)c1NS(=O)(=O)c1ccc(C)cc1
InChIKey: RRTBFOFYBPHDKZ-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at human FPR1 in human neutrophils assessed as inhibition of fMLF-stimulated intracellular calcium mobilisation by FLIPR assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 392.53, ALogP 3.49, HBA 5, HBD 2, PSA 93.09, QED 0.72
Compound (SMILES): CCC(CC)NC(=O)c1cnn(-c2ccccc2)c1NS(=O)(=O)c1ccc(-c2cnco2)cc1
InChIKey: JTNZAVDOINZQTL-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at human FPR1 in human neutrophils assessed as inhibition of fMLF-stimulated intracellular calcium mobilisation by FLIPR assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 479.56, ALogP 4.25, HBA 7, HBD 2, PSA 119.12, QED 0.37
Compound (SMILES): CCN(C(=O)c1cnn(-c2ccccc2)c1NS(=O)(=O)c1ccc(-c2cnco2)cc1)C1CCCCC1
InChIKey: RVIAYIHTJMJVOV-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at human FPR1 in human neutrophils assessed as inhibition of fMLF-stimulated intracellular calcium mobilisation by FLIPR assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 519.63, ALogP 5.12, HBA 7, HBD 1, PSA 110.33, QED 0.35
Compound (SMILES): CCC(CC)NC(=O)c1c(C)nn(-c2ccccc2)c1NS(=O)(=O)c1ccc(C)cc1
InChIKey: ZTQBRVRSKFXKGM-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at human FPR1 in human neutrophils assessed as inhibition of fMLF-stimulated intracellular calcium mobilisation by FLIPR assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 440.57, ALogP 4.21, HBA 5, HBD 2, PSA 93.09, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2c(C(=O)NC(C)C)c(C)nn2-c2ccccc2)cc1
InChIKey: ZHZJHDVPDAOZPP-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at human FPR1 in human neutrophils assessed as inhibition of fMLF-stimulated intracellular calcium mobilisation by FLIPR assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 412.52, ALogP 3.43, HBA 5, HBD 2, PSA 93.09, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2c(C(=O)NC3CCCCC3)c(C)nn2-c2ccccc2)cc1
InChIKey: NDPIIMOHNSUYSI-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at human FPR1 in human neutrophils assessed as inhibition of fMLF-stimulated intracellular calcium mobilisation by FLIPR assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 452.58, ALogP 4.35, HBA 5, HBD 2, PSA 93.09, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2c(C(=O)N(C)C3CCCCC3)c(C)nn2-c2ccccc2)cc1
InChIKey: LZJNFCVJVFKBPQ-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at human FPR1 in human neutrophils assessed as inhibition of fMLF-stimulated intracellular calcium mobilisation by FLIPR assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 466.61, ALogP 4.69, HBA 5, HBD 1, PSA 84.3, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2c(C(=O)NC3CCCCC3C)cnn2-c2ccccc2)cc1
InChIKey: AYPVPRGQTUGNOF-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at human FPR1 in human neutrophils assessed as inhibition of fMLF-stimulated intracellular calcium mobilisation by FLIPR assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 452.58, ALogP 4.29, HBA 5, HBD 2, PSA 93.09, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2c(C(=O)NC3CCCCC3C)c(C)nn2-c2ccccc2)cc1
InChIKey: JAPAWFOXYMNESA-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at human FPR1 in human neutrophils assessed as inhibition of fMLF-stimulated intracellular calcium mobilisation by FLIPR assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 466.61, ALogP 4.6, HBA 5, HBD 2, PSA 93.09, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2c(C(=O)NC3CCOCC3)c(C)nn2-c2ccccc2)cc1
InChIKey: QYEMDTRCNOFDPK-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at human FPR1 in human neutrophils assessed as inhibition of fMLF-stimulated intracellular calcium mobilisation by FLIPR assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 454.55, ALogP 3.2, HBA 6, HBD 2, PSA 102.32, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2c(C(=O)NCC(C)(C)C)c(C)nn2-c2ccccc2)cc1
InChIKey: LXYSCROSLDLXCB-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at human FPR1 in human neutrophils assessed as inhibition of fMLF-stimulated intracellular calcium mobilisation by FLIPR assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 440.57, ALogP 4.07, HBA 5, HBD 2, PSA 93.09, QED 0.6
Compound (SMILES): CCC(C)NC(=O)c1c(C)nn(-c2ccccc2)c1NS(=O)(=O)c1ccc(C)cc1
InChIKey: WFJBUKXLKMXFQU-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at human FPR1 in human neutrophils assessed as inhibition of fMLF-stimulated intracellular calcium mobilisation by FLIPR assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 426.54, ALogP 3.82, HBA 5, HBD 2, PSA 93.09, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2c(C(=O)NC(C)C(C)(C)C)c(C)nn2-c2ccccc2)cc1
InChIKey: MYHHDENZOVCZAX-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at human FPR1 in human neutrophils assessed as inhibition of fMLF-stimulated intracellular calcium mobilisation by FLIPR assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 454.6, ALogP 4.45, HBA 5, HBD 2, PSA 93.09, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2-c2ccccc2)cc1
InChIKey: MYHHDENZOVCZAX-SFHVURJKSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at human FPR1 in human neutrophils assessed as inhibition of fMLF-stimulated intracellular calcium mobilisation by FLIPR assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 454.6, ALogP 4.45, HBA 5, HBD 2, PSA 93.09, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@H](C)C(C)(C)C)c(C)nn2-c2ccccc2)cc1
InChIKey: MYHHDENZOVCZAX-GOSISDBHSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at human FPR1 in human neutrophils assessed as inhibition of fMLF-stimulated intracellular calcium mobilisation by FLIPR assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 454.6, ALogP 4.45, HBA 5, HBD 2, PSA 93.09, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C(F)(F)F)nn2-c2ccccc2)cc1
InChIKey: XILJXRVCHJZZBR-INIZCTEOSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at human FPR1 in human neutrophils assessed as inhibition of fMLF-stimulated intracellular calcium mobilisation by FLIPR assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 508.57, ALogP 5.16, HBA 5, HBD 2, PSA 93.09, QED 0.48
Compound (SMILES): Cc1nn(-c2ccccc2)c(NS(=O)(=O)C2CCCCC2)c1C(=O)N[C@@H](C)C(C)(C)C
InChIKey: OXMJHPPXJIHMMG-KRWDZBQOSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at human FPR1 in human neutrophils assessed as inhibition of fMLF-stimulated intracellular calcium mobilisation by FLIPR assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 446.62, ALogP 4.42, HBA 5, HBD 2, PSA 93.09, QED 0.69
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c(NS(=O)(=O)c2cccnc2)c1C(=O)N[C@@H](C)C(C)(C)C
InChIKey: WJHDCBQZDWBYKV-HNNXBMFYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at human FPR1 in human neutrophils assessed as inhibition of fMLF-stimulated intracellular calcium mobilisation by FLIPR assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 459.55, ALogP 3.68, HBA 6, HBD 2, PSA 105.98, QED 0.58
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c(NS(=O)(=O)c2ccc(C#N)cc2)c1C(=O)N[C@@H](C)C(C)(C)C
InChIKey: VTFOIOURAFZEDM-INIZCTEOSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at human FPR1 in human neutrophils assessed as inhibition of fMLF-stimulated intracellular calcium mobilisation by FLIPR assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 483.57, ALogP 4.16, HBA 6, HBD 2, PSA 116.88, QED 0.55
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1C(=O)N[C@@H](C)C(C)(C)C
InChIKey: UATKNSLTWCCYOI-HNNXBMFYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at human FPR1 in human neutrophils assessed as inhibition of fMLF-stimulated intracellular calcium mobilisation by FLIPR assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 526.56, ALogP 5.3, HBA 5, HBD 2, PSA 93.09, QED 0.43
Compound (SMILES): CCCOCCn1c(=O)nc(NCCOC(C)C)c2cnc(-c3ccc(OC)nc3)cc21
InChIKey: WVANLBXFBJNOKP-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 441.53, ALogP 3.13, HBA 9, HBD 1, PSA 100.39, QED 0.43
Compound (SMILES): CCCOCCn1c(=O)nc(NCCN2CCOCC2)c2cnc(-c3ccc(OC)nc3)cc21
InChIKey: ABTIHTROPWQMAF-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 468.56, ALogP 2.03, HBA 10, HBD 1, PSA 103.63, QED 0.42
Compound (SMILES): CCCOCCn1c(=O)c(NC2CCC(O)CC2)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: IVZATIQZZIVIQL-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 453.54, ALogP 3, HBA 9, HBD 2, PSA 111.39, QED 0.48
Compound (SMILES): CCCOCCn1c(=O)nc(NC2CCC(O)CC2)c2cnc(-c3ccc(OC)nc3)cc21
InChIKey: DIKWUZAOOTTXDI-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 453.54, ALogP 3, HBA 9, HBD 2, PSA 111.39, QED 0.48
Compound (SMILES): CCCOCCn1c(=O)nc(NC2CCC(O)CC2)c2ncc(-c3ccc(OC)nc3)cc21
InChIKey: YKZVLVJAMFIQMA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 453.54, ALogP 3, HBA 9, HBD 2, PSA 111.39, QED 0.48
Compound (SMILES): CCCOCCn1c(=O)nc(N2CCN(CCO)CC2)c2cnc(-c3ccc(OC)nc3)cc21
InChIKey: MSUPBXMQAKEHAA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 468.56, ALogP 1.4, HBA 10, HBD 1, PSA 105.84, QED 0.44
Compound (SMILES): CCCOCCn1c(=O)c(N2CCN(CCO)CC2)nc2ncc(-c3ccc(OC)nc3)cc21
InChIKey: CFWDSLFSDBENIB-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 468.56, ALogP 1.4, HBA 10, HBD 1, PSA 105.84, QED 0.44
Compound (SMILES): CCCOCCn1c(=O)nc(N2CCN(CCO)CC2)c2ncc(-c3ccc(OC)nc3)cc21
InChIKey: OWEKBXGGJZLUPI-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 1.64 nM (pChEMBL 8.789999961853027)
Descriptors: MW 468.56, ALogP 1.4, HBA 10, HBD 1, PSA 105.84, QED 0.44
Compound (SMILES): CCCOCCn1c(=O)nc(NCCN2CCOCC2)c2nnc(-c3ccc(OC)nc3)cc21
InChIKey: QSQABPYUTGVXQA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 469.55, ALogP 1.43, HBA 11, HBD 1, PSA 116.52, QED 0.41
Compound (SMILES): CCCOCCn1c(=O)nc(NC2CCNCC2)c2nnc(-c3ccc(OC)nc3)cc21
InChIKey: PKBCIHXZPJHTCZ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 1.31 nM (pChEMBL 8.880000114440918)
Descriptors: MW 439.52, ALogP 1.85, HBA 10, HBD 2, PSA 116.08, QED 0.48
Compound (SMILES): CCCOCCn1c(=O)nc(NCCO)c2nnc(-c3ccc(OC)nc3)cc21
InChIKey: PALJVDOUOJINDI-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 400.44, ALogP 1.09, HBA 10, HBD 2, PSA 124.28, QED 0.48
Compound (SMILES): CCCOCCn1c(=O)nc(N2CCC(O)CC2)c2nnc(-c3ccc(OC)nc3)cc21
InChIKey: ZUWZPDPVBJJOHJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 440.5, ALogP 1.64, HBA 10, HBD 1, PSA 115.49, QED 0.52
Compound (SMILES): CCCOCCn1c(=O)nc(NCCC(=O)O)c2nnc(-c3ccc(OC)nc3)cc21
InChIKey: ILHUWTQRYGXRKO-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 428.45, ALogP 1.57, HBA 10, HBD 2, PSA 141.35, QED 0.43
Compound (SMILES): CCCOCCn1c(=O)nc(N2CCN(CCO)CC2)c2nnc(-c3ccc(OC)nc3)cc21
InChIKey: OTIOONZQDKPXKA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 469.55, ALogP 0.8, HBA 11, HBD 1, PSA 118.73, QED 0.43
Compound (SMILES): C[C@H](CC(=O)[C@@]1([C@H](C)C(=O)O)CO1)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](OC(=O)CC(=O)O)C(C)(C)[C@@H]1CC3
InChIKey: UOZTWTULJLBLLH-YOHNSYMGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1-mediated amyloid precursor protein cleavage after 16 hrs by chemiluminescent enzyme-fragment complementation assay
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 586.77, ALogP 6.21, HBA 6, HBD 2, PSA 130.5, QED 0.14
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(CC1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: IWDLRGADTXVFSB-MRXNPFEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 440.92, ALogP 4.11, HBA 3, HBD 1, PSA 80.47, QED 0.66
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(CC1CCCC1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HWCUUYTXPDRXJK-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 426.89, ALogP 3.72, HBA 3, HBD 1, PSA 80.47, QED 0.69
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(CC1CCC1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: GXWRGDCHUYWDPZ-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 412.86, ALogP 3.33, HBA 3, HBD 1, PSA 80.47, QED 0.71
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1CCCCO1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VBMYTMZKJLTLPO-UKRRQHHQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 7.97 nM (pChEMBL 8.100000381469727)
Descriptors: MW 442.89, ALogP 3.1, HBA 4, HBD 1, PSA 89.7, QED 0.67
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(C[C@@H]1CCCCO1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VBMYTMZKJLTLPO-DZGCQCFKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 442.89, ALogP 3.1, HBA 4, HBD 1, PSA 89.7, QED 0.67
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1CCCOC1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LPLQFQASZSTOMW-IUODEOHRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 442.89, ALogP 2.95, HBA 4, HBD 1, PSA 89.7, QED 0.67
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(C[C@@H]1CCCOC1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LPLQFQASZSTOMW-SWLSCSKDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 45.2 nM (pChEMBL 7.340000152587891)
Descriptors: MW 442.89, ALogP 2.95, HBA 4, HBD 1, PSA 89.7, QED 0.67
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(CC1CCOCC1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: NAUFYJYYOZPDMK-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 8.58 nM (pChEMBL 8.069999694824219)
Descriptors: MW 442.89, ALogP 2.95, HBA 4, HBD 1, PSA 89.7, QED 0.67
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(C[C@@H]1COCCO1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XYIIXAYNGQSWLK-TZMCWYRMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 5.25 nM (pChEMBL 8.279999732971191)
Descriptors: MW 444.86, ALogP 1.94, HBA 5, HBD 1, PSA 98.93, QED 0.66
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1COCCO1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XYIIXAYNGQSWLK-GXTWGEPZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 7.53 nM (pChEMBL 8.119999885559082)
Descriptors: MW 444.86, ALogP 1.94, HBA 5, HBD 1, PSA 98.93, QED 0.66
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1CCCO1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YAILMRBXCAGDMY-TZMCWYRMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 5.51 nM (pChEMBL 8.260000228881836)
Descriptors: MW 428.86, ALogP 2.71, HBA 4, HBD 1, PSA 89.7, QED 0.69
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(C[C@@H]1CCCO1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YAILMRBXCAGDMY-GXTWGEPZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 44.5 nM (pChEMBL 7.349999904632568)
Descriptors: MW 428.86, ALogP 2.71, HBA 4, HBD 1, PSA 89.7, QED 0.69
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1CCOC1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ZFSWKYURMTXPDV-BXUZGUMPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 428.86, ALogP 2.56, HBA 4, HBD 1, PSA 89.7, QED 0.69
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(C[C@@H]1CCOC1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ZFSWKYURMTXPDV-SMDDNHRTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 428.86, ALogP 2.56, HBA 4, HBD 1, PSA 89.7, QED 0.69
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(C[C@@H]1CCO1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: AUVYIYPXJRILLE-WCQYABFASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 7.99 nM (pChEMBL 8.100000381469727)
Descriptors: MW 414.83, ALogP 2.32, HBA 4, HBD 1, PSA 89.7, QED 0.71
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1CCO1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: AUVYIYPXJRILLE-DGCLKSJQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 414.83, ALogP 2.32, HBA 4, HBD 1, PSA 89.7, QED 0.71
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(CC1COC1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HSYVIRSKJLZWQT-CYBMUJFWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 414.83, ALogP 2.17, HBA 4, HBD 1, PSA 89.7, QED 0.71
Compound (SMILES): C[C@H]1C[C@@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)O1
InChIKey: YAYPZOSESAPDFR-VHRBIJSZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 428.86, ALogP 2.7, HBA 4, HBD 1, PSA 89.7, QED 0.69
Compound (SMILES): C[C@@H]1C[C@@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)O1
InChIKey: YAYPZOSESAPDFR-SCDSUCTJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 6.46 nM (pChEMBL 8.1899995803833)
Descriptors: MW 428.86, ALogP 2.7, HBA 4, HBD 1, PSA 89.7, QED 0.69
Compound (SMILES): CC1(C)C[C@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)O1
InChIKey: MEIBAUIZWBBTLF-TZMCWYRMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 72.4 nM (pChEMBL 7.139999866485596)
Descriptors: MW 442.89, ALogP 3.09, HBA 4, HBD 1, PSA 89.7, QED 0.67
Compound (SMILES): CC1(C)C[C@@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)O1
InChIKey: MEIBAUIZWBBTLF-GXTWGEPZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 442.89, ALogP 3.09, HBA 4, HBD 1, PSA 89.7, QED 0.67
Compound (SMILES): CC1(C)CO[C@@H]1CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: MNURMQZMJMYZFQ-ZIAGYGMSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 442.89, ALogP 2.95, HBA 4, HBD 1, PSA 89.7, QED 0.67
Compound (SMILES): CC1(C)CO[C@H]1CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: MNURMQZMJMYZFQ-KGLIPLIRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 49.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 442.89, ALogP 2.95, HBA 4, HBD 1, PSA 89.7, QED 0.67
Compound (SMILES): O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCCOP(=O)(O)O[C@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O
InChIKey: RJXBLUZDTDSCBC-ZZGUJYOASA-N
Target: Cytohesin-3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97696
Assay: Binding affinity to recombinant rat brain Grp1 PH domain (amino acids 1 to 120) after 10 mins by pull-down assay
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 825.55, ALogP -0.94, HBA 14, HBD 12, PSA 366.73, QED 0.04
Compound (SMILES): O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCCOP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O
InChIKey: BQVUUMBKNRDWRD-TUDGDOFTSA-N
Target: Cytohesin-3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97696
Assay: Binding affinity to recombinant rat brain Grp1 PH domain (amino acids 1 to 120) by SPR analysis
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 745.57, ALogP -1.06, HBA 13, HBD 11, PSA 320.2, QED 0.04
Compound (SMILES): O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCCOP(=O)(O)O[C@@H]1[C@@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](O)[C@@H]1O
InChIKey: BQVUUMBKNRDWRD-RKXUFORYSA-N
Target: Cytohesin-3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97696
Assay: Binding affinity to recombinant rat brain Grp1 PH domain (amino acids 1 to 120) by SPR analysis
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 745.57, ALogP -1.06, HBA 13, HBD 11, PSA 320.2, QED 0.04
Compound (SMILES): Cc1ccccc1-c1nccc2c(-c3ccc(F)cc3F)ccnc12
InChIKey: VHNQLSBSUPITCK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha MAP kinase after 1 hr by FRET analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 332.35, ALogP 5.55, HBA 2, HBD 0, PSA 25.78, QED 0.48
Compound (SMILES): Cc1ccccc1-c1c2nccc(-c3ccc(F)cc3F)c2cc[n+]1[O-]
InChIKey: BSZQSLWNMVTKJT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha MAP kinase after 1 hr by FRET analysis
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 348.35, ALogP 4.79, HBA 2, HBD 0, PSA 39.83, QED 0.39
Compound (SMILES): COc1ccccc1-c1c2nccc(-c3ccc(F)cc3F)c2cc[n+]1[O-]
InChIKey: ODGPMGCGKPOHFA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha MAP kinase after 1 hr by FRET analysis
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 364.35, ALogP 4.49, HBA 3, HBD 0, PSA 49.06, QED 0.4
Compound (SMILES): [O-][n+]1ccc2c(-c3ccc(F)cc3F)ccnc2c1-c1ccccc1Cl
InChIKey: JKDZPMYNOISXOZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha MAP kinase after 1 hr by FRET analysis
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 368.77, ALogP 5.13, HBA 2, HBD 0, PSA 39.83, QED 0.36
Compound (SMILES): [O-][n+]1ccc2c(-c3ccc(F)cc3F)ccnc2c1-c1ccccc1F
InChIKey: JPUMCKSXTCQYOX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha MAP kinase after 1 hr by FRET analysis
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 352.32, ALogP 4.62, HBA 2, HBD 0, PSA 39.83, QED 0.39
Compound (SMILES): Cc1cccc(C)c1-c1c2nccc(-c3ccc(F)cc3F)c2cc[n+]1[O-]
InChIKey: OYTNRUXGIFGYKR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha MAP kinase after 1 hr by FRET analysis
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 362.38, ALogP 5.1, HBA 2, HBD 0, PSA 39.83, QED 0.37
Compound (SMILES): COc1cccc(OC)c1-c1c2nccc(-c3ccc(F)cc3F)c2cc[n+]1[O-]
InChIKey: XWAAUXLCOGNSMI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha MAP kinase after 1 hr by FRET analysis
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 394.38, ALogP 4.5, HBA 4, HBD 0, PSA 58.29, QED 0.38
Compound (SMILES): [O-][n+]1ccc2c(-c3ccc(F)cc3F)ccnc2c1-c1c(Cl)cccc1Cl
InChIKey: ZLOLCVBDRAYNPI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha MAP kinase after 1 hr by FRET analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 403.21, ALogP 5.79, HBA 2, HBD 0, PSA 39.83, QED 0.31
Compound (SMILES): [O-][n+]1ccc2c(-c3ccc(F)cc3F)ccnc2c1-c1c(F)cccc1F
InChIKey: XJDUVFXYJLNYBZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha MAP kinase after 1 hr by FRET analysis
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 370.31, ALogP 4.76, HBA 2, HBD 0, PSA 39.83, QED 0.29