lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): [Br-].[Br-].c1ccc2c[n+](Cc3ccc(C[n+]4ccc5ccccc5c4)cc3)ccc2c1
InChIKey: SMOXLVWDPFNFEP-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Lineweaver-Burk plot analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 362.48, ALogP 4.66, HBA 0, HBD 0, PSA 7.76, QED 0.41
Compound (SMILES): [Br-].[Br-].c1ccc2c[n+](Cc3ccc4ccc(C[n+]5ccc6ccccc6c5)cc4c3)ccc2c1
InChIKey: ZHFUMQHTNVXJLM-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Lineweaver-Burk plot analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 412.54, ALogP 5.82, HBA 0, HBD 0, PSA 7.76, QED 0.32
Compound (SMILES): O=C(NCCCO)c1noc(-c2ccc(C(F)(F)F)cc2)c1Cl
InChIKey: UJOSGWHRTMRQKI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx by fluorimetric assay
Measurement: IC50 = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 348.71, ALogP 3.13, HBA 4, HBD 2, PSA 75.36, QED 0.81
Compound (SMILES): O=C(NCCCCO)c1noc(-c2ccc(C(F)(F)F)cc2)c1Cl
InChIKey: XDELYWOQWCKCQO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx by fluorimetric assay
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 362.74, ALogP 3.52, HBA 4, HBD 2, PSA 75.36, QED 0.77
Compound (SMILES): COCCCNC(=O)c1noc(-c2ccc(C(F)(F)F)cc2)c1Cl
InChIKey: CCDQECPACULVJC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx by fluorimetric assay
Measurement: IC50 = 2212 nM (pChEMBL 5.659999847412109)
Descriptors: MW 362.74, ALogP 3.78, HBA 4, HBD 1, PSA 64.36, QED 0.79
Compound (SMILES): O=C(c1noc(-c2ccc(C(F)(F)F)cc2)c1Cl)N1CCC(O)CC1
InChIKey: CZUCFJFFPOZNMO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in CHO cells assessed as capsaicin-induced calcium influx by fluorimetric assay
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 374.75, ALogP 3.61, HBA 4, HBD 1, PSA 66.57, QED 0.87
Compound (SMILES): O=C(NC1CCC1)c1noc(-c2ccc(C(F)(F)F)cc2)c1Cl
InChIKey: WCBABDOVZCPOKE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx by fluorimetric assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 344.72, ALogP 4.3, HBA 3, HBD 1, PSA 55.13, QED 0.9
Compound (SMILES): O=C(NC1CCCCC1)c1noc(-c2ccc(C(F)(F)F)cc2)c1Cl
InChIKey: CMGSPERGYLNBBU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx by fluorimetric assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 372.77, ALogP 5.08, HBA 3, HBD 1, PSA 55.13, QED 0.82
Compound (SMILES): O=C(NC1CCOCC1)c1noc(-c2ccc(C(F)(F)F)cc2)c1Cl
InChIKey: LIDGBRAZRUHROL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx by fluorimetric assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 374.75, ALogP 3.92, HBA 4, HBD 1, PSA 64.36, QED 0.88
Compound (SMILES): O=C(N[C@H]1CC[C@H](O)CC1)c1noc(-c2ccc(C(F)(F)F)cc2)c1Cl
InChIKey: XHNHZYYEGAEZLU-HAQNSBGRSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx by fluorimetric assay
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 388.77, ALogP 4.05, HBA 4, HBD 2, PSA 75.36, QED 0.83
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](O)C1)c1noc(-c2ccc(C(F)(F)F)cc2)c1Cl
InChIKey: OIGAFTWBRBUMAJ-GHMZBOCLSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx by fluorimetric assay
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 374.75, ALogP 3.66, HBA 4, HBD 2, PSA 75.36, QED 0.86
Compound (SMILES): O=C(N[C@H]1CC[C@H](O)C1)c1noc(-c2ccc(C(F)(F)F)cc2)c1Cl
InChIKey: OIGAFTWBRBUMAJ-QWRGUYRKSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx by fluorimetric assay
Measurement: IC50 = 762 nM (pChEMBL 6.119999885559082)
Descriptors: MW 374.75, ALogP 3.66, HBA 4, HBD 2, PSA 75.36, QED 0.86
Compound (SMILES): O=C(N[C@@H]1CC[C@H](O)C1)c1noc(-c2ccc(C(F)(F)F)cc2)c1Cl
InChIKey: OIGAFTWBRBUMAJ-MNOVXSKESA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx by fluorimetric assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 374.75, ALogP 3.66, HBA 4, HBD 2, PSA 75.36, QED 0.86
Compound (SMILES): O=C(N[C@H]1CC[C@@H](O)C1)c1noc(-c2ccc(C(F)(F)F)cc2)c1Cl
InChIKey: OIGAFTWBRBUMAJ-WDEREUQCSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx by fluorimetric assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 374.75, ALogP 3.66, HBA 4, HBD 2, PSA 75.36, QED 0.86
Compound (SMILES): O=C(N[C@H]1CCCC[C@H]1O)c1noc(-c2ccc(C(F)(F)F)cc2)c1Cl
InChIKey: XGTCOQJJUQPLBV-NWDGAFQWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx by fluorimetric assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 388.77, ALogP 4.05, HBA 4, HBD 2, PSA 75.36, QED 0.83
Compound (SMILES): O=C(N[C@H]1CCC[C@@H](O)C1)c1noc(-c2ccc(C(F)(F)F)cc2)c1Cl
InChIKey: ZMKULNNAJKQJNK-NWDGAFQWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx by fluorimetric assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 388.77, ALogP 4.05, HBA 4, HBD 2, PSA 75.36, QED 0.83
Compound (SMILES): O=C(N[C@@H]1CCC[C@H](O)C1)c1noc(-c2ccc(C(F)(F)F)cc2)c1Cl
InChIKey: ZMKULNNAJKQJNK-NEPJUHHUSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx by fluorimetric assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 388.77, ALogP 4.05, HBA 4, HBD 2, PSA 75.36, QED 0.83
Compound (SMILES): O=C(N[C@H]1CCC[C@H](O)C1)c1noc(-c2ccc(C(F)(F)F)cc2)c1Cl
InChIKey: ZMKULNNAJKQJNK-RYUDHWBXSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx by fluorimetric assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 388.77, ALogP 4.05, HBA 4, HBD 2, PSA 75.36, QED 0.83
Compound (SMILES): O=C(N[C@@H]1C[C@H](O)C[C@H](O)C1)c1noc(-c2ccc(C(F)(F)F)cc2)c1Cl
InChIKey: IXOZIDGWAVNOFU-ZSBIGDGJSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx by fluorimetric assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 404.77, ALogP 3.02, HBA 5, HBD 3, PSA 95.59, QED 0.73
Compound (SMILES): O=C(N[C@@H]1CCCC[C@@H]1CO)c1noc(-c2ccc(C(F)(F)F)cc2)c1Cl
InChIKey: SNMGRCYWZKLHMB-DGCLKSJQSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx by fluorimetric assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 402.8, ALogP 4.29, HBA 4, HBD 2, PSA 75.36, QED 0.8
Compound (SMILES): O=C(Nc1cccc(O)c1)c1noc(-c2ccc(C(F)(F)F)cc2)c1Cl
InChIKey: GKCADXGQKUQVGX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx by fluorimetric assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 382.73, ALogP 4.97, HBA 4, HBD 2, PSA 75.36, QED 0.67
Compound (SMILES): O=C(N[C@@H]1CC[C@H](O)C1)c1noc(-c2ccc(F)cc2)c1Cl
InChIKey: NPYDABASBGPJSZ-MNOVXSKESA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx by fluorimetric assay
Measurement: IC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 324.74, ALogP 2.78, HBA 4, HBD 2, PSA 75.36, QED 0.91
Compound (SMILES): O=C(N[C@@H]1CC[C@H](O)C1)c1noc(-c2ccc(F)c(F)c2)c1Cl
InChIKey: MVLHTVAMAHQSAI-BDAKNGLRSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx by fluorimetric assay
Measurement: IC50 = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 342.73, ALogP 2.92, HBA 4, HBD 2, PSA 75.36, QED 0.9
Compound (SMILES): O=C(N[C@@H]1CCC[C@H](O)C1)c1noc(-c2ccc(F)cc2)c1Cl
InChIKey: DQLAUWNFVBOPJZ-NEPJUHHUSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx by fluorimetric assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 338.77, ALogP 3.17, HBA 4, HBD 2, PSA 75.36, QED 0.9
Compound (SMILES): O=C(N[C@@H]1CCC[C@H](O)C1)c1noc(-c2ccc(F)c(F)c2)c1Cl
InChIKey: HPPGBVIWAXUVQK-ZJUUUORDSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx by fluorimetric assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 356.76, ALogP 3.31, HBA 4, HBD 2, PSA 75.36, QED 0.88
Compound (SMILES): O=C(NC1CCCC1)c1noc(-c2cccc(Cl)c2)c1Br
InChIKey: RCPHTZSHFQKRLN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx by fluorimetric assay
Measurement: IC50 = 4222 nM (pChEMBL 5.369999885559082)
Descriptors: MW 369.65, ALogP 4.43, HBA 3, HBD 1, PSA 55.13, QED 0.87
Compound (SMILES): O=C(NC1CCCC1)c1noc(-c2ccc(Cl)cc2)c1Br
InChIKey: LFULHXXPVXGKHE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx by fluorimetric assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 369.65, ALogP 4.43, HBA 3, HBD 1, PSA 55.13, QED 0.87
Compound (SMILES): O=C(NC1CCCC1)c1noc(-c2ccc(F)cc2)c1Br
InChIKey: JKXZVPMYUXNSNS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx by fluorimetric assay
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 353.19, ALogP 3.92, HBA 3, HBD 1, PSA 55.13, QED 0.91
Compound (SMILES): O=C(NC1CCCC1)c1noc(-c2ccc(Br)cc2)c1Br
InChIKey: SHBGWSIPKFLWGC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx by fluorimetric assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 414.1, ALogP 4.54, HBA 3, HBD 1, PSA 55.13, QED 0.8
Compound (SMILES): O=C(NC1CCCC1)c1noc(-c2ccc(OC(F)(F)F)cc2)c1Br
InChIKey: BUKJFZKNQOTMCQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx by fluorimetric assay
Measurement: IC50 = 1252 nM (pChEMBL 5.900000095367432)
Descriptors: MW 419.2, ALogP 4.68, HBA 4, HBD 1, PSA 64.36, QED 0.78
Compound (SMILES): O=C(NC1CCCC1)c1noc(-c2ccc(C(F)(F)F)cc2)c1Br
InChIKey: YVNWJVBYLAVLEP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx by fluorimetric assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 403.2, ALogP 4.8, HBA 3, HBD 1, PSA 55.13, QED 0.8
Compound (SMILES): O=C(NC1CCCC1)c1cc(-c2ccc(C(F)(F)F)cc2)on1
InChIKey: NFQMKOSKIMNXQV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx by fluorimetric assay
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 324.3, ALogP 4.03, HBA 3, HBD 1, PSA 55.13, QED 0.93
Compound (SMILES): O=C(NC1CCCC1)c1noc(-c2ccc(C(F)(F)F)cc2)c1F
InChIKey: MRRGWDHQTLHWIH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx by fluorimetric assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 342.29, ALogP 4.17, HBA 3, HBD 1, PSA 55.13, QED 0.85
Compound (SMILES): O=C(NC1CCCC1)c1noc(-c2ccc(C(F)(F)F)cc2)c1Cl
InChIKey: XDJMSSUIBXVTQT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx by fluorimetric assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 358.75, ALogP 4.69, HBA 3, HBD 1, PSA 55.13, QED 0.87
Compound (SMILES): CN1CCN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3cccc(O)c3)CC4)c(Cl)cn2)CC1
InChIKey: CUSFVIQRVHXXSC-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2 in human PBMC
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 558.04, ALogP 3.49, HBA 8, HBD 3, PSA 129.61, QED 0.34
Compound (SMILES): Cn1cc(CN2CCN(c3cc(C(=O)Nc4ccc5c(c4)-c4c(c(C(N)=O)nn4-c4ccc(F)cc4)CC5)c(Cl)cn3)CC2)cn1
InChIKey: RWLMRUAGDQJUMI-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2 in human PBMC
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 640.12, ALogP 4.23, HBA 9, HBD 2, PSA 127.2, QED 0.27
Compound (SMILES): Cc1ccc(-n2nc(C(N)=O)c3c2-c2cc(NC(=O)c4cc(N5CCN(C)CC5)ncc4Cl)ccc2CC3)cc1
InChIKey: TVIAIQMAKWUOMB-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2 in human PBMC
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 556.07, ALogP 4.1, HBA 7, HBD 2, PSA 109.38, QED 0.38
Compound (SMILES): CC1CN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc(F)cc3)CC4)c(Cl)cn2)CCN1Cc1cnn(C)c1
InChIKey: RGKGYCJQMZSRIW-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2 in human PBMC
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 654.15, ALogP 4.62, HBA 9, HBD 2, PSA 127.2, QED 0.26
Compound (SMILES): CN(C)CCCn1cc(CN2CCN(c3cc(C(=O)Nc4ccc5c(c4)-c4c(c(C(N)=O)nn4-c4ccc(F)cc4)CC5)c(Cl)cn3)CC2)cn1
InChIKey: XUUJEVQPTANGLC-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2 in human PBMC
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 711.25, ALogP 4.65, HBA 10, HBD 2, PSA 130.44, QED 0.2
Compound (SMILES): CN1CCN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3cccc(F)c3)CC4)c(Cl)cn2)CC1
InChIKey: ZOVDJSBYZCCKTL-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2 in human PBMC
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 560.03, ALogP 3.93, HBA 7, HBD 2, PSA 109.38, QED 0.38
Compound (SMILES): CN1CCN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc(F)c(F)c3)CC4)c(Cl)cn2)CC1
InChIKey: FURWSAGJNCIHCJ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2 in human PBMC
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 578.02, ALogP 4.07, HBA 7, HBD 2, PSA 109.38, QED 0.37
Compound (SMILES): CN1CCN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc(O)cc3)CC4)c(Cl)cn2)CC1
InChIKey: KFZFPSARGDYHAQ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2 in human PBMC
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 558.04, ALogP 3.49, HBA 8, HBD 3, PSA 129.61, QED 0.34
Compound (SMILES): CN1CCN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc(O)c(Cl)c3)CC4)c(Cl)cn2)CC1
InChIKey: VEROCBVJOISPBA-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2 in human PBMC
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 592.49, ALogP 4.15, HBA 8, HBD 3, PSA 129.61, QED 0.32
Compound (SMILES): CN1CCN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc(Cl)c(O)c3)CC4)c(Cl)cn2)CC1
InChIKey: KZGCOQDKUAUUHD-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2 in human PBMC
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 592.49, ALogP 4.15, HBA 8, HBD 3, PSA 129.61, QED 0.32
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3c2-c2cc(NC(=O)c4cc(N5CCN(C)CC5)ncc4Cl)ccc2CC3)cc1
InChIKey: KAXKMTNJRBHOPY-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2 in human PBMC
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 572.07, ALogP 3.8, HBA 8, HBD 2, PSA 118.61, QED 0.36
Compound (SMILES): NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCc1ccc(NC(=O)c3cc(N4CCC(O)CC4)ncc3Cl)cc1-2
InChIKey: VEUHFDMUUZUYTH-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2 in human PBMC
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 561.02, ALogP 4.14, HBA 7, HBD 3, PSA 126.37, QED 0.34
Compound (SMILES): COCCNc1cc(C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc(F)cc2)CC3)c(Cl)cn1
InChIKey: IKDWXBUNBCWEPJ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2 in human PBMC
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 534.98, ALogP 4.23, HBA 7, HBD 3, PSA 124.16, QED 0.29
Compound (SMILES): Cn1cc(CN2CCN(c3cc(C(=O)Nc4ccc5c(c4)-c4c(c(C(N)=O)nn4-c4cccc(F)c4)CC5)c(Cl)cn3)CC2)cn1
InChIKey: YDDFKZTYOAIFBV-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2 in human PBMC
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 640.12, ALogP 4.23, HBA 9, HBD 2, PSA 127.2, QED 0.27
Compound (SMILES): CCOC(=O)Cn1cc(CN2CCN(c3cc(C(=O)Nc4ccc5c(c4)-c4c(c(C(N)=O)nn4-c4ccc(F)cc4)CC5)c(Cl)cn3)CC2)cn1
InChIKey: ULNPMBOQFCHIKJ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2 in human PBMC
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 712.19, ALogP 4.26, HBA 11, HBD 2, PSA 153.5, QED 0.2
Compound (SMILES): CCOC(=O)Cn1cc(CN2CCN(c3cc(C(=O)Nc4ccc5c(c4)-c4c(c(C(N)=O)nn4-c4cccc(F)c4)CC5)c(Cl)cn3)CC2)cn1
InChIKey: PMKDMVAXGHVCHH-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2 in human PBMC
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 712.19, ALogP 4.26, HBA 11, HBD 2, PSA 153.5, QED 0.2
Compound (SMILES): Cc1nn(C)cc1CN1CCN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc(F)cc3)CC4)c(Cl)cn2)CC1
InChIKey: PBIWOIYTMAPOIG-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2 in human PBMC
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 654.15, ALogP 4.54, HBA 9, HBD 2, PSA 127.2, QED 0.26
Compound (SMILES): Cc1c(CN2CCN(c3cc(C(=O)Nc4ccc5c(c4)-c4c(c(C(N)=O)nn4-c4ccc(F)cc4)CC5)c(Cl)cn3)CC2)cnn1C
InChIKey: AXEFUXRYGBWMKE-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2 in human PBMC
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 654.15, ALogP 4.54, HBA 9, HBD 2, PSA 127.2, QED 0.26
Compound (SMILES): Cn1cc(CN2CCN(c3cc(C(=O)Nc4ccc5c(c4)-c4c(c(C(N)=O)nn4-c4ccc(F)cc4)CC5)c(Cl)cn3)C(C(=O)O)C2)cn1
InChIKey: JGNDWBJCLJKHCC-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2 in human PBMC
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 684.13, ALogP 3.69, HBA 10, HBD 3, PSA 164.5, QED 0.22
Compound (SMILES): Cn1cc(CN2CCN(c3cc(C(=O)Nc4ccc5c(c4)-c4c(c(C(N)=O)nn4-c4ccc(F)cc4)CC5)c(Cl)cn3)CC2C(=O)O)cn1
InChIKey: YZGWZCOIRRVTDL-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2 in human PBMC
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 684.13, ALogP 3.69, HBA 10, HBD 3, PSA 164.5, QED 0.22
Compound (SMILES): NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCc1ccc(NC(=O)c3cc(N4CCN(Cc5cn[nH]c5)CC4)ncc3Cl)cc1-2
InChIKey: BMRYPRODGMJMLQ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2 in human PBMC
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 626.1, ALogP 4.22, HBA 8, HBD 3, PSA 138.06, QED 0.25
Compound (SMILES): CCn1cc(CN2CCN(c3cc(C(=O)Nc4ccc5c(c4)-c4c(c(C(N)=O)nn4-c4ccc(F)cc4)CC5)c(Cl)cn3)CC2)cn1
InChIKey: PDTASMQWNXCFCF-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2 in human PBMC
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 654.15, ALogP 4.72, HBA 9, HBD 2, PSA 127.2, QED 0.25
Compound (SMILES): N#CCCn1cc(CN2CCN(c3cc(C(=O)Nc4ccc5c(c4)-c4c(c(C(N)=O)nn4-c4ccc(F)cc4)CC5)c(Cl)cn3)CC2)cn1
InChIKey: OIYVSSYOSBYGKT-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2 in human PBMC
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 679.16, ALogP 4.61, HBA 10, HBD 2, PSA 150.99, QED 0.23
Compound (SMILES): O=C1OCC(Cc2ccc(O)cc2)=C1c1ccc(O)cc1
InChIKey: ULAOSFXVLZDDJW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by luminescent assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 282.3, ALogP 2.65, HBA 4, HBD 2, PSA 66.76, QED 0.85
Compound (SMILES): O=C1OCC(Cc2ccc(O)c(O)c2)=C1c1ccc(O)cc1
InChIKey: BIFVRZJCZAIDEH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by luminescent assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 298.29, ALogP 2.36, HBA 5, HBD 3, PSA 86.99, QED 0.6
Compound (SMILES): O=C1OCC(Cc2ccc(O)cc2)=C1c1cc(O)cc(O)c1
InChIKey: QHJKSEDOBYAWIB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by luminescent assay
Measurement: IC50 = 4080 nM (pChEMBL 5.389999866485596)
Descriptors: MW 298.29, ALogP 2.36, HBA 5, HBD 3, PSA 86.99, QED 0.76
Compound (SMILES): O=C1OCC(Cc2ccc(O)c(O)c2)=C1c1cc(O)cc(O)c1
InChIKey: BMROQCPWMNUZGZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by luminescent assay
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 314.29, ALogP 2.06, HBA 6, HBD 4, PSA 107.22, QED 0.51
Compound (SMILES): COCCCn1cc(CN2CCN(c3cc(C(=O)Nc4ccc5c(c4)-c4c(c(C(N)=O)nn4-c4ccc(F)cc4)CC5)c(Cl)cn3)CC2)cn1
InChIKey: RVOFQQGTWUOYIF-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2 in human PBMC
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 698.2, ALogP 4.73, HBA 10, HBD 2, PSA 136.43, QED 0.19
Compound (SMILES): COCCOCCCn1cc(CN2CCN(c3cc(C(=O)Nc4ccc5c(c4)-c4c(c(C(N)=O)nn4-c4ccc(F)cc4)CC5)c(Cl)cn3)CC2)cn1
InChIKey: ODUFXDQGSUZYEB-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2 in human PBMC
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 742.26, ALogP 4.75, HBA 11, HBD 2, PSA 145.66, QED 0.15
Compound (SMILES): NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCc1ccc(NC(=O)c3cc(N4CCN(Cc5cnn(CCCO)c5)CC4)ncc3Cl)cc1-2
InChIKey: LWGAEQZMVWXORJ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2 in human PBMC
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 684.18, ALogP 4.08, HBA 10, HBD 3, PSA 147.43, QED 0.2
Compound (SMILES): COC(=O)Cn1cc(CN2CCN(c3cc(C(=O)Nc4ccc5c(c4)-c4c(c(C(N)=O)nn4-c4ccc(F)cc4)CC5)c(Cl)cn3)CC2)cn1
InChIKey: CQNOZHKESCJWOZ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2 in human PBMC
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 698.16, ALogP 3.87, HBA 11, HBD 2, PSA 153.5, QED 0.22
Compound (SMILES): COCCOC(=O)Cn1cc(CN2CCN(c3cc(C(=O)Nc4ccc5c(c4)-c4c(c(C(N)=O)nn4-c4ccc(F)cc4)CC5)c(Cl)cn3)CC2)cn1
InChIKey: JXKBVRUZMGWPAL-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2 in human PBMC
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 742.21, ALogP 3.88, HBA 12, HBD 2, PSA 162.73, QED 0.14
Compound (SMILES): CCOC(=O)CCn1cc(CN2CCN(c3cc(C(=O)Nc4ccc5c(c4)-c4c(c(C(N)=O)nn4-c4ccc(F)cc4)CC5)c(Cl)cn3)CC2)cn1
InChIKey: ZSDKMPLTYNOIQU-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2 in human PBMC
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 726.21, ALogP 4.65, HBA 11, HBD 2, PSA 153.5, QED 0.19
Compound (SMILES): NC(=O)Cn1cc(CN2CCN(c3cc(C(=O)Nc4ccc5c(c4)-c4c(c(C(N)=O)nn4-c4ccc(F)cc4)CC5)c(Cl)cn3)CC2)cn1
InChIKey: MRUDFYRAVDNBOV-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2 in human PBMC
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 683.15, ALogP 3.18, HBA 10, HBD 3, PSA 170.29, QED 0.21
Compound (SMILES): CNC(=O)Cn1cc(CN2CCN(c3cc(C(=O)Nc4ccc5c(c4)-c4c(c(C(N)=O)nn4-c4ccc(F)cc4)CC5)c(Cl)cn3)CC2)cn1
InChIKey: QMYHDDOAZHTSGO-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2 in human PBMC
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 697.18, ALogP 3.44, HBA 10, HBD 3, PSA 156.3, QED 0.21
Compound (SMILES): CC(C)NC(=O)Cn1cc(CN2CCN(c3cc(C(=O)Nc4ccc5c(c4)-c4c(c(C(N)=O)nn4-c4ccc(F)cc4)CC5)c(Cl)cn3)CC2)cn1
InChIKey: CHDZQVKEMRHNOW-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2 in human PBMC
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 725.23, ALogP 4.22, HBA 10, HBD 3, PSA 156.3, QED 0.19
Compound (SMILES): CN(C)C(=O)Cn1cc(CN2CCN(c3cc(C(=O)Nc4ccc5c(c4)-c4c(c(C(N)=O)nn4-c4ccc(F)cc4)CC5)c(Cl)cn3)CC2)cn1
InChIKey: FDTCEVMDYIUCHS-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2 in human PBMC
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 711.2, ALogP 3.78, HBA 10, HBD 2, PSA 147.51, QED 0.24
Compound (SMILES): COCCNC(=O)Cn1cc(CN2CCN(c3cc(C(=O)Nc4ccc5c(c4)-c4c(c(C(N)=O)nn4-c4ccc(F)cc4)CC5)c(Cl)cn3)CC2)cn1
InChIKey: GBKYDIXEEGJKTC-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2 in human PBMC
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 741.23, ALogP 3.46, HBA 11, HBD 3, PSA 165.53, QED 0.16
Compound (SMILES): CSCCNC(=O)Cn1cc(CN2CCN(c3cc(C(=O)Nc4ccc5c(c4)-c4c(c(C(N)=O)nn4-c4ccc(F)cc4)CC5)c(Cl)cn3)CC2)cn1
InChIKey: VDTBLQKONVMLGH-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2 in human PBMC
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 757.3, ALogP 4.17, HBA 11, HBD 3, PSA 156.3, QED 0.16
Compound (SMILES): NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCc1ccc(NC(=O)c3cc(N4CCN(Cc5cnn(CC(=O)NCCO)c5)CC4)ncc3Cl)cc1-2
InChIKey: GPBZNMXCLBDNJG-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2 in human PBMC
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 727.2, ALogP 2.8, HBA 11, HBD 4, PSA 176.53, QED 0.16
Compound (SMILES): NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCc1ccc(NC(=O)c3cc(N4CCN(Cc5cnn(CC(=O)N(CCO)CCO)c5)CC4)ncc3Cl)cc1-2
InChIKey: BHHWVKQXKIOMRP-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2 in human PBMC
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 771.25, ALogP 2.51, HBA 12, HBD 4, PSA 187.97, QED 0.14
Compound (SMILES): CN(C)CCCNC(=O)Cn1cc(CN2CCN(c3cc(C(=O)Nc4ccc5c(c4)-c4c(c(C(N)=O)nn4-c4ccc(F)cc4)CC5)c(Cl)cn3)CC2)cn1
InChIKey: WGJQSCOYVYETDZ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2 in human PBMC
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 768.3, ALogP 3.76, HBA 11, HBD 3, PSA 159.54, QED 0.15
Compound (SMILES): NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCc1ccc(NC(=O)c3cc(N4CCN(Cc5cnn(CC(=O)O)c5)CC4)ncc3Cl)cc1-2
InChIKey: JEWAZVAOGBULIN-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2 in human PBMC
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 684.13, ALogP 3.78, HBA 10, HBD 3, PSA 164.5, QED 0.21
Compound (SMILES): OC[C@H]1OC(O[C@H]2[C@H](O)[C@@H](O)[C@H](OCCCCCCCCCCCCS)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: QMFGBEZGNANPPC-VIKDOMDASA-N
Target: Galectin-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56470
Assay: Binding affinity to human galectin-4 component 1 by surface plasmon resonance method
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 542.69, ALogP -0.54, HBA 12, HBD 8, PSA 178.53, QED 0.09
Compound (SMILES): OC[C@H]1O[C@@H](O[C@H]2[C@H](O)C[C@@H](OCCCCCCCCCCCCS)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: XDAYRUFVBXUGIK-XMODHHRKSA-N
Target: Galectin-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56470
Assay: Binding affinity to human galectin-4 component 1 by surface plasmon resonance method
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 526.69, ALogP 0.49, HBA 11, HBD 7, PSA 158.3, QED 0.11
Compound (SMILES): CC(=O)N[C@H]1[C@@H](OCCCCCCCCCCCCS)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
InChIKey: IRUGNGIDNXATAJ-AGTZLAJMSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human galectin-3 by surface plasmon resonance method
Measurement: Kd = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 583.74, ALogP -0.4, HBA 12, HBD 8, PSA 187.4, QED 0.08
Compound (SMILES): COc1cccc(NC(=O)c2ccc(S(=O)(=O)N3CC(C)CC(C)C3)c(F)c2)c1
InChIKey: XCYPPUAPQPUXSG-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Antagonist activity at mouse TAAR1 assessed as reversal of endogenous beta-PEA effect
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 420.51, ALogP 3.75, HBA 4, HBD 1, PSA 75.71, QED 0.8
Compound (SMILES): COc1cccc(NC(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)c1
InChIKey: FZPZGTIAZCNVFY-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Antagonist activity at mouse TAAR1 assessed as reversal of endogenous beta-PEA effect
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 369.42, ALogP 4.09, HBA 5, HBD 1, PSA 84.71, QED 0.63
Compound (SMILES): COc1cccc(NC(=O)c2ccc(Cl)c(Cl)c2)c1
InChIKey: KJPPLOIKMJLXFG-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Inhibition of mouse TAAR1
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 296.15, ALogP 4.25, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1ccc(Cl)c(Cl)c1
InChIKey: RBZVZZUGJGEEON-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Inhibition of mouse TAAR1
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 300.57, ALogP 4.9, HBA 1, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(Cl)c(Cl)c1
InChIKey: CPHJNUHQNATEEF-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Inhibition of mouse TAAR1
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 266.13, ALogP 4.25, HBA 1, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): COc1cccc(NC(=O)c2ccc(N)c([N+](=O)[O-])c2)c1
InChIKey: DEVSAUYUYQOQQU-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Inhibition of mouse TAAR1
Measurement: Ki = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 287.28, ALogP 2.44, HBA 5, HBD 2, PSA 107.49, QED 0.51
Compound (SMILES): CCNc1ccc(C(=O)Nc2cccc(OC)c2)cc1[N+](=O)[O-]
InChIKey: HRMDEJZIVWLYCR-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Antagonist activity at mouse TAAR1 assessed as reversal of endogenous beta-PEA effect
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 315.33, ALogP 3.29, HBA 5, HBD 2, PSA 93.5, QED 0.63
Compound (SMILES): CCCNc1ccc(C(=O)Nc2cccc(OC)c2)cc1[N+](=O)[O-]
InChIKey: BBLFMTCZYCXMQX-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Antagonist activity at mouse TAAR1 assessed as reversal of endogenous beta-PEA effect
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 329.36, ALogP 3.68, HBA 5, HBD 2, PSA 93.5, QED 0.6
Compound (SMILES): COc1cccc(NC(=O)c2ccc(NC(C)C)c([N+](=O)[O-])c2)c1
InChIKey: RMFCRRKPCHWVRO-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Antagonist activity at mouse TAAR1 assessed as reversal of endogenous beta-PEA effect
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 329.36, ALogP 3.68, HBA 5, HBD 2, PSA 93.5, QED 0.62
Compound (SMILES): COc1cccc(NC(=O)c2ccc(NCc3ccccc3)c([N+](=O)[O-])c2)c1
InChIKey: OBEOZMSRMXLBRS-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Antagonist activity at mouse TAAR1 assessed as reversal of endogenous beta-PEA effect
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 377.4, ALogP 4.47, HBA 5, HBD 2, PSA 93.5, QED 0.47
Compound (SMILES): COc1cccc(NC(=O)c2ccc(Nc3ccccc3)c([N+](=O)[O-])c2)c1
InChIKey: VSFOJCIEYOEYDX-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Antagonist activity at mouse TAAR1 assessed as reversal of endogenous beta-PEA effect
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 363.37, ALogP 4.6, HBA 5, HBD 2, PSA 93.5, QED 0.49
Compound (SMILES): COc1cccc(NC(=O)c2ccc(N3CCC3)c([N+](=O)[O-])c2)c1
InChIKey: XXNLUCTUXKALDL-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Antagonist activity at mouse TAAR1 assessed as reversal of endogenous beta-PEA effect
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 327.34, ALogP 3.07, HBA 5, HBD 1, PSA 84.71, QED 0.67
Compound (SMILES): COc1cccc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c1
InChIKey: BFRWUCIWGKGCBL-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Antagonist activity at mouse TAAR1 assessed as reversal of endogenous beta-PEA effect
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 341.37, ALogP 3.46, HBA 5, HBD 1, PSA 84.71, QED 0.66
Compound (SMILES): COc1cccc(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c1
InChIKey: DNBUQRJDGBTTEP-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Antagonist activity at mouse TAAR1 assessed as reversal of endogenous beta-PEA effect
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 355.39, ALogP 3.85, HBA 5, HBD 1, PSA 84.71, QED 0.65
Compound (SMILES): COc1cccc(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1
InChIKey: PDJJMGDWUYGJHS-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Antagonist activity at mouse TAAR1 assessed as reversal of endogenous beta-PEA effect
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 357.37, ALogP 2.69, HBA 6, HBD 1, PSA 93.94, QED 0.65
Compound (SMILES): COc1cccc(NC(=O)c2ccc(N3CCN(C)CC3)c([N+](=O)[O-])c2)c1
InChIKey: LYHDHDQOYKWABN-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Inhibition of mouse TAAR1
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 370.41, ALogP 2.61, HBA 6, HBD 1, PSA 87.95, QED 0.64
Compound (SMILES): COc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIKey: WBUAHBNREGYOCI-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Antagonist activity at mouse TAAR1 assessed as reversal of endogenous beta-PEA effect
Measurement: IC50 = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 272.26, ALogP 2.86, HBA 4, HBD 1, PSA 81.47, QED 0.68
Compound (SMILES): COc1cccc(NC(=O)c2ccc(F)c([N+](=O)[O-])c2)c1
InChIKey: DPHUIOZVHUUCNZ-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Inhibition of mouse TAAR1
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 290.25, ALogP 2.99, HBA 4, HBD 1, PSA 81.47, QED 0.69
Compound (SMILES): COc1cccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIKey: ZDSBHAQXBDRUGV-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Antagonist activity at mouse TAAR1 assessed as reversal of endogenous beta-PEA effect
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 306.71, ALogP 3.51, HBA 4, HBD 1, PSA 81.47, QED 0.69
Compound (SMILES): COc1cccc(NC(=O)c2ccc(Br)c([N+](=O)[O-])c2)c1
InChIKey: UKFSMOUUHNXJTM-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Antagonist activity at mouse TAAR1 assessed as reversal of endogenous beta-PEA effect
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 351.16, ALogP 3.62, HBA 4, HBD 1, PSA 81.47, QED 0.67
Compound (SMILES): COc1cccc(NC(=O)c2ccc(-n3cccn3)c([N+](=O)[O-])c2)c1
InChIKey: MPDAHCBCVNMJKX-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Inhibition of mouse TAAR1
Measurement: Ki = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 338.32, ALogP 3.04, HBA 6, HBD 1, PSA 99.29, QED 0.57
Compound (SMILES): COc1cccc(NC(=O)c2ccc(F)c(C(F)(F)F)c2)c1
InChIKey: CHKPRWOOTQBNPX-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Inhibition of mouse TAAR1
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 313.25, ALogP 4.11, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): COc1cccc(NC(=O)c2ccc(F)c(Br)c2)c1
InChIKey: BTJTYYCNWKCYRL-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Inhibition of mouse TAAR1
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 324.15, ALogP 3.85, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): COc1cccc(NC(=O)c2ccc(F)c(Cl)c2)c1
InChIKey: OYXWPMCKSHEIHI-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Inhibition of mouse TAAR1
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 279.7, ALogP 3.74, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): COc1cccc(NC(=O)c2ccc(F)c(OC(F)(F)F)c2)c1
InChIKey: GHPICZNLHQGEKX-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Inhibition of mouse TAAR1
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 329.25, ALogP 3.99, HBA 3, HBD 1, PSA 47.56, QED 0.86
Compound (SMILES): COc1cccc(NC(=O)c2ccc(F)c(C(C)=O)c2)c1
InChIKey: UTYXNQRGPVMSGN-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Inhibition of mouse TAAR1
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 287.29, ALogP 3.29, HBA 3, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): COc1cccc(NC(=O)c2ccc(F)c(C#N)c2)c1
InChIKey: ILWFIQMTEDJVLX-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Inhibition of mouse TAAR1
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 270.26, ALogP 2.96, HBA 3, HBD 1, PSA 62.12, QED 0.93
Compound (SMILES): COc1cccc(NC(=O)c2ccc(F)c(F)c2)c1
InChIKey: GNIHIUBDWOXMIO-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Inhibition of mouse TAAR1
Measurement: Ki = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 263.24, ALogP 3.23, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): COc1cccc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)c1
InChIKey: TVJAFRCMRMLRQD-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Inhibition of mouse TAAR1
Measurement: Ki = 694 nM (pChEMBL 6.159999847412109)
Descriptors: MW 392.45, ALogP 3.26, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): COc1cccc(NC(=O)c2ccc(F)c(C)c2)c1
InChIKey: BUNFJICIWLZSPG-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Inhibition of mouse TAAR1
Measurement: Ki = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 259.28, ALogP 3.4, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): COc1cccc(NC(=O)c2ccc(F)c(S(N)(=O)=O)c2)c1
InChIKey: JLUIVABUOGACPQ-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Inhibition of mouse TAAR1
Measurement: Ki = 7430 nM (pChEMBL 5.130000114440918)
Descriptors: MW 324.33, ALogP 1.73, HBA 4, HBD 2, PSA 98.49, QED 0.89
Compound (SMILES): COc1cccc(NC(=O)c2cccc(S(C)(=O)=O)c2)c1
InChIKey: JZCWLFVMZXPJJO-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Inhibition of mouse TAAR1
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 305.36, ALogP 2.35, HBA 4, HBD 1, PSA 72.47, QED 0.94
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(N3CCCC3)c(C(F)(F)F)c2)c1
InChIKey: CPHQFWZBQVNLCW-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Antagonist activity at mouse TAAR1 assessed as reversal of endogenous beta-PEA effect
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 348.37, ALogP 4.87, HBA 2, HBD 1, PSA 32.34, QED 0.86