lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(C(=O)O)cc3)cc2[C@H](Nc2ccc(S(C)(=O)=O)cc2)C[C@@H]1C
InChIKey: KBDDUZVOHAQRGN-UPCLLVRISA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD4 (1 to 477 aa) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 478.57, ALogP 4.75, HBA 5, HBD 2, PSA 103.78, QED 0.55
Compound (SMILES): COC(=O)c1ccc(-c2ccc3c(c2)[C@H](Nc2ccc(S(C)(=O)=O)cc2)C[C@H](C)N3C(C)=O)cc1
InChIKey: UBIAANPPYMMVSI-SSOJOUAXSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD4 (1 to 477 aa) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 492.6, ALogP 4.84, HBA 6, HBD 1, PSA 92.78, QED 0.51
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(C(=O)O)cc3)cc2[C@H](Nc2ccc(C)cc2)C[C@@H]1C
InChIKey: PXXDOEMDQBOWHE-BXKMTCNYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD3 (1 to 475 aa) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 414.51, ALogP 5.66, HBA 3, HBD 2, PSA 69.64, QED 0.58
Compound (SMILES): COC(=O)c1ccc(-c2ccc3c(c2)[C@H](Nc2ccc(F)cc2)C[C@H](C)N3C(C)=O)cc1
InChIKey: LOCYBPVGKQMTII-UPCLLVRISA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD4 (1 to 477 aa) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 432.5, ALogP 5.58, HBA 4, HBD 1, PSA 58.64, QED 0.55
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(C#N)cc3)cc2[C@H](Nc2cccc(F)c2)C[C@@H]1C
InChIKey: OUZWCWPWAOUTBA-UPCLLVRISA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD4 (1 to 477 aa) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 399.47, ALogP 5.66, HBA 3, HBD 1, PSA 56.13, QED 0.62
Compound (SMILES): COc1cccc(N[C@@H]2C[C@H](C)N(C(C)=O)c3ccc(-c4ccc(C#N)cc4)cc32)c1
InChIKey: WHZNMFZHYFFFQG-SSOJOUAXSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD4 (1 to 477 aa) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 411.51, ALogP 5.53, HBA 4, HBD 1, PSA 65.36, QED 0.61
Compound (SMILES): COc1cccc(N[C@@H]2C[C@H](C)N(C(C)=O)c3ccc(-c4ccc(C(=O)O)cc4)cc32)c1
InChIKey: KPXUTHWBDFMTIF-UPCLLVRISA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD4 (1 to 477 aa) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 430.5, ALogP 5.36, HBA 4, HBD 2, PSA 78.87, QED 0.57
Compound (SMILES): COc1ccccc1N[C@@H]1C[C@H](C)N(C(C)=O)c2ccc(-c3ccc(C(=O)O)cc3)cc21
InChIKey: LWXZPBREHHJQDV-QMHKHESXSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD4 (1 to 477 aa) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 430.5, ALogP 5.36, HBA 4, HBD 2, PSA 78.87, QED 0.57
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(CN4CCCCC4)cc3)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C
InChIKey: RQIIFBZTLQWCIO-KCWXNJEJSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD4 (1 to 477 aa) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 488.08, ALogP 7.29, HBA 3, HBD 1, PSA 35.58, QED 0.41
Compound (SMILES): CC(=O)N1c2ccc(-c3cccc(C(=O)O)c3)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C
InChIKey: VQFWLAVCHMSMML-NPMXOYFQSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD4 (1 to 477 aa) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 434.92, ALogP 6, HBA 3, HBD 2, PSA 69.64, QED 0.53
Compound (SMILES): COC(=O)c1cccc(-c2ccc3c(c2)[C@H](Nc2ccc(Cl)cc2)C[C@H](C)N3C(C)=O)c1
InChIKey: KQMNYLGXKJUKRF-UPCLLVRISA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD4 (1 to 477 aa) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 448.95, ALogP 6.09, HBA 4, HBD 1, PSA 58.64, QED 0.49
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(C(N)=O)cc3)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C
InChIKey: BYXLVMRVUBFJJF-NPMXOYFQSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD4 (1 to 477 aa) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 433.94, ALogP 5.4, HBA 3, HBD 2, PSA 75.43, QED 0.58
Compound (SMILES): CC(=O)N1c2ccc(-c3ccccc3C)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C
InChIKey: HOKBYNWGGRGLKN-BXKMTCNYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD4 (1 to 477 aa) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 404.94, ALogP 6.61, HBA 2, HBD 1, PSA 32.34, QED 0.53
Compound (SMILES): COc1ccc(-c2ccc3c(c2)[C@H](Nc2ccccc2)CCN3C(C)=O)cc1
InChIKey: RQQNIOYWIPRSRO-HSZRJFAPSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD4 (1 to 477 aa) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 372.47, ALogP 5.27, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC1CCCCC1
InChIKey: VVGPBWJARARNSE-XMTFNYHQSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of GBA2 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 345.48, ALogP 0.51, HBA 6, HBD 4, PSA 93.39, QED 0.46
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCOCC12CC3CC(CC(C3)C1)C2
InChIKey: HBNZOGWTAOYFRQ-AEYPVHQJSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of GBA2 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 411.58, ALogP 1.54, HBA 6, HBD 4, PSA 93.39, QED 0.41
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OCCCCCN5C[C@H](O)[C@@H](O)[C@H](O)[C@H]5CO)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RONFUEZMVTVAJF-VDJXWZONSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of GBA2 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 617.96, ALogP 6.34, HBA 6, HBD 4, PSA 93.39, QED 0.14
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC1C2CC3CC(C2)CC1C3
InChIKey: BXIWEAVNUFIVND-MYHHCFDCSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of GBA2 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 397.56, ALogP 1, HBA 6, HBD 4, PSA 93.39, QED 0.43
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccccc1
InChIKey: JLJXOROVAFNSCP-XMTFNYHQSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of GBA2 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 339.43, ALogP 0.13, HBA 6, HBD 4, PSA 93.39, QED 0.48
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc2ccccc2c1
InChIKey: RTNFUFFWGXVOPY-CIAFKFPVSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of GBA2 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 389.49, ALogP 1.29, HBA 6, HBD 4, PSA 93.39, QED 0.48
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc2ccc3cccc4ccc1c2c34
InChIKey: IMYBJLKJUZUZCD-WKWYISCVSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of GBA2 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 463.57, ALogP 3.03, HBA 6, HBD 4, PSA 93.39, QED 0.23
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccccc2)cc1
InChIKey: IYBACZJBAZUVGN-UEQSERJNSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of GBA2 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 415.53, ALogP 1.8, HBA 6, HBD 4, PSA 93.39, QED 0.44
Compound (SMILES): OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC1CCCCC1
InChIKey: VVGPBWJARARNSE-WNRNVDISSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of GBA2 (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 345.48, ALogP 0.51, HBA 6, HBD 4, PSA 93.39, QED 0.46
Compound (SMILES): O=C(CCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO)NC12CC3CC(CC(C3)C1)C2
InChIKey: XWORIPUWULNBFL-ZCRDLLLKSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of GBA2 (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 410.56, ALogP 0.39, HBA 6, HBD 5, PSA 113.26, QED 0.37
Compound (SMILES): OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCOCC12CC3CC(CC(C3)C1)C2
InChIKey: HBNZOGWTAOYFRQ-ZHBFDKFYSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of GBA2 (unknown origin)
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 411.58, ALogP 1.54, HBA 6, HBD 4, PSA 93.39, QED 0.41
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OCCCCCN5C[C@H](O)[C@@H](O)[C@H](O)[C@@H]5CO)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RONFUEZMVTVAJF-VGNYGVJBSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of GBA2 (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 617.96, ALogP 6.34, HBA 6, HBD 4, PSA 93.39, QED 0.14
Compound (SMILES): OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC1C2CC3CC(C2)CC1C3
InChIKey: BXIWEAVNUFIVND-JOJQPZRSSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of GBA2 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 397.56, ALogP 1, HBA 6, HBD 4, PSA 93.39, QED 0.43
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO
InChIKey: NPVJKFWTZRIYHO-ROSHKRJISA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of GBA2 (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 467.69, ALogP 3.74, HBA 6, HBD 4, PSA 93.39, QED 0.2
Compound (SMILES): OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccccc1
InChIKey: JLJXOROVAFNSCP-WNRNVDISSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of GBA2 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 339.43, ALogP 0.13, HBA 6, HBD 4, PSA 93.39, QED 0.48
Compound (SMILES): OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc2ccccc2c1
InChIKey: RTNFUFFWGXVOPY-FNAHDJPLSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of GBA2 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 389.49, ALogP 1.29, HBA 6, HBD 4, PSA 93.39, QED 0.48
Compound (SMILES): OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc2ccc3cccc4ccc1c2c34
InChIKey: IMYBJLKJUZUZCD-KBJUPQRZSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of GBA2 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 463.57, ALogP 3.03, HBA 6, HBD 4, PSA 93.39, QED 0.23
Compound (SMILES): OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccccc2)cc1
InChIKey: IYBACZJBAZUVGN-CJRSTVEYSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of GBA2 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 415.53, ALogP 1.8, HBA 6, HBD 4, PSA 93.39, QED 0.44
Compound (SMILES): Cc1ccc(-c2ccc(COCCCCCN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)cc2)cc1
InChIKey: YMWWYTOTURKGDE-ZFFYZDHPSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of GBA2 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 429.56, ALogP 2.11, HBA 6, HBD 4, PSA 93.39, QED 0.43
Compound (SMILES): Cc1cccc(-c2ccc(COCCCCCN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)cc2)c1
InChIKey: GBGOUGJOHMBDPJ-ZFFYZDHPSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of GBA2 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 429.56, ALogP 2.11, HBA 6, HBD 4, PSA 93.39, QED 0.43
Compound (SMILES): Cc1ccccc1-c1ccc(COCCCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)cc1
InChIKey: VZJFARCTRJANNN-ZFFYZDHPSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of GBA2 (unknown origin)
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 429.56, ALogP 2.11, HBA 6, HBD 4, PSA 93.39, QED 0.43
Compound (SMILES): COc1ccc(-c2ccc(COCCCCCN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)cc2)cc1
InChIKey: BSXLSTWHMGWCHH-ZFFYZDHPSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of GBA2 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 445.56, ALogP 1.81, HBA 7, HBD 4, PSA 102.62, QED 0.39
Compound (SMILES): COc1cccc(-c2ccc(COCCCCCN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)cc2)c1
InChIKey: KSCBNPOXGKLPEB-ZFFYZDHPSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of GBA2 (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 445.56, ALogP 1.81, HBA 7, HBD 4, PSA 102.62, QED 0.39
Compound (SMILES): COc1ccccc1-c1ccc(COCCCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)cc1
InChIKey: XEZREDYRCTYQGC-PEISPCAHSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of GBA2 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 445.56, ALogP 1.81, HBA 7, HBD 4, PSA 102.62, QED 0.39
Compound (SMILES): N#Cc1ccc(-c2ccc(COCCCCCN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)cc2)cc1
InChIKey: CHMJMOCFEUVONE-ZFFYZDHPSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of GBA2 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 440.54, ALogP 1.67, HBA 7, HBD 4, PSA 117.18, QED 0.42
Compound (SMILES): N#Cc1cccc(-c2ccc(COCCCCCN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)cc2)c1
InChIKey: PASBETRJWMRBPP-ZFFYZDHPSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of GBA2 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 440.54, ALogP 1.67, HBA 7, HBD 4, PSA 117.18, QED 0.42
Compound (SMILES): N#Cc1ccccc1-c1ccc(COCCCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)cc1
InChIKey: UPTPKEASQZRVIR-ZFFYZDHPSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of GBA2 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 440.54, ALogP 1.67, HBA 7, HBD 4, PSA 117.18, QED 0.42
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccc(F)cc2)cc1
InChIKey: PGOGHEZNHFQKSP-UEQSERJNSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of GBA2 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 433.52, ALogP 1.94, HBA 6, HBD 4, PSA 93.39, QED 0.43
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2cccc(F)c2)cc1
InChIKey: VYGIZBXHTDCYFB-UEQSERJNSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of GBA2 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 433.52, ALogP 1.94, HBA 6, HBD 4, PSA 93.39, QED 0.43
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccccc2F)cc1
InChIKey: UTSWRZLFROEVIR-UEQSERJNSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of GBA2 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 433.52, ALogP 1.94, HBA 6, HBD 4, PSA 93.39, QED 0.43
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: WHMRDWKWVDYZNI-UEQSERJNSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of GBA2 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 449.98, ALogP 2.45, HBA 6, HBD 4, PSA 93.39, QED 0.42
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: OKDRGJWUVVWQBR-UEQSERJNSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of GBA2 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 483.53, ALogP 2.82, HBA 6, HBD 4, PSA 93.39, QED 0.39
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIKey: QNRQAUQEJQHXSC-UEQSERJNSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of GBA2 (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 551.52, ALogP 3.84, HBA 6, HBD 4, PSA 93.39, QED 0.27
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccc3c(c2)OCO3)cc1
InChIKey: CJZGTRIZBSILBI-RRJCBXKSSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of GBA2 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 459.54, ALogP 1.53, HBA 8, HBD 4, PSA 111.85, QED 0.4
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccc3c(c2)OCCO3)cc1
InChIKey: GMGNEDCNRHODKX-USXZWKKNSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of GBA2 (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 473.57, ALogP 1.57, HBA 8, HBD 4, PSA 111.85, QED 0.39
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccc3c(c2)OCCCO3)cc1
InChIKey: FGUXCOMLHUOVQN-QGNCETNGSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of GBA2 (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 487.59, ALogP 1.96, HBA 8, HBD 4, PSA 111.85, QED 0.38
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccncc2)cc1
InChIKey: UREFFIFWVQKFRH-KAOXLYBCSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of GBA2 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 416.52, ALogP 1.19, HBA 7, HBD 4, PSA 106.28, QED 0.43
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2cccnc2)cc1
InChIKey: AMLQENSKNMNTMM-KAOXLYBCSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of GBA2 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 416.52, ALogP 1.19, HBA 7, HBD 4, PSA 106.28, QED 0.43
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2cncnc2)cc1
InChIKey: ZHWSUXPSLGCZQT-CIAFKFPVSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of GBA2 (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 417.51, ALogP 0.59, HBA 8, HBD 4, PSA 119.17, QED 0.41
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccnc(F)c2)cc1
InChIKey: JTKFISWXXXQDSQ-IRMYBRCSSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of GBA2 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 434.51, ALogP 1.33, HBA 7, HBD 4, PSA 106.28, QED 0.33
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccc(F)nc2)cc1
InChIKey: DEQNMNQGJBQUJM-IRMYBRCSSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of GBA2 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 434.51, ALogP 1.33, HBA 7, HBD 4, PSA 106.28, QED 0.33
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccccc1-c1ccccc1
InChIKey: MDUCWMYLNVPTNV-UEQSERJNSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of GBA2 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 415.53, ALogP 1.8, HBA 6, HBD 4, PSA 93.39, QED 0.44
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1cccc(-c2ccccc2)c1
InChIKey: JWYVFZRNNGAAIG-UEQSERJNSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of GBA2 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 415.53, ALogP 1.8, HBA 6, HBD 4, PSA 93.39, QED 0.44
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccccc2)cn1
InChIKey: BGTJHDMTRWMJKT-KAOXLYBCSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of GBA2 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 416.52, ALogP 1.19, HBA 7, HBD 4, PSA 106.28, QED 0.43
Compound (SMILES): CCCCC1CCN(CCCN2C(=O)CCc3ccccc32)CC1
InChIKey: PHMGZAICAOYEAF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3 receptor expressed in CHO cells by microplate scintillation counting based radioligand binding assay
Measurement: Ki = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 328.5, ALogP 4.26, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCC2CCN(CCCN3C(=O)CCc4ccccc43)CC2)C1
InChIKey: QTQLWKLZSPZQTO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3 receptor expressed in CHO cells by microplate scintillation counting based radioligand binding assay
Measurement: Ki = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 509.72, ALogP 4.5, HBA 7, HBD 0, PSA 61.8, QED 0.44
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCCC2CCN(CCCN3C(=O)CCc4ccccc43)CC2)C1
InChIKey: JOMFXRAREZYSMG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3 receptor expressed in CHO cells by microplate scintillation counting based radioligand binding assay
Measurement: Ki = 4.677 nM (pChEMBL 8.329999923706055)
Descriptors: MW 537.77, ALogP 5.28, HBA 7, HBD 0, PSA 61.8, QED 0.34
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCCCCC2CCN(CCCN3C(=O)CCc4ccccc43)CC2)C1
InChIKey: WTRLYZUEDFZGKI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3 receptor expressed in CHO cells by microplate scintillation counting based radioligand binding assay
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 565.83, ALogP 6.06, HBA 7, HBD 0, PSA 61.8, QED 0.26
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCCCCCCC2CCN(CCCN3C(=O)CCc4ccccc43)CC2)C1
InChIKey: PFSPMYHTZUFJQW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3 receptor expressed in CHO cells by microplate scintillation counting based radioligand binding assay
Measurement: Ki = 1.096 nM (pChEMBL 8.960000038146973)
Descriptors: MW 593.88, ALogP 6.84, HBA 7, HBD 0, PSA 61.8, QED 0.2
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCCCCCCCCC2CCN(CCCN3C(=O)CCc4ccccc43)CC2)C1
InChIKey: SQVWTVHVWIHOSU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3 receptor expressed in CHO cells by microplate scintillation counting based radioligand binding assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 621.94, ALogP 7.62, HBA 7, HBD 0, PSA 61.8, QED 0.16
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCCCCCCCCCCC2CCN(CCCN3C(=O)CCc4ccccc43)CC2)C1
InChIKey: FNCJWKNHUAURLL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3 receptor expressed in CHO cells by microplate scintillation counting based radioligand binding assay
Measurement: Ki = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 649.99, ALogP 8.4, HBA 7, HBD 0, PSA 61.8, QED 0.13
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCC(CCCO)CC1
InChIKey: FKIOAWWWCGUPIH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3 receptor expressed in CHO cells by microplate scintillation counting based radioligand binding assay
Measurement: Ki = 11748.98 nM (pChEMBL 4.929999828338623)
Descriptors: MW 330.47, ALogP 2.84, HBA 3, HBD 1, PSA 43.78, QED 0.84
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCC(CCCCCO)CC1
InChIKey: QKTOQRPNKITPLN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3 receptor expressed in CHO cells by microplate scintillation counting based radioligand binding assay
Measurement: Ki = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 358.53, ALogP 3.62, HBA 3, HBD 1, PSA 43.78, QED 0.69
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCC(CCCCCCCO)CC1
InChIKey: WOWRXMYCLGLRFQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3 receptor expressed in CHO cells by microplate scintillation counting based radioligand binding assay
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 386.58, ALogP 4.4, HBA 3, HBD 1, PSA 43.78, QED 0.57
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCC(CCCCCCCCCO)CC1
InChIKey: AWEBVNCNTLOVSN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3 receptor expressed in CHO cells by microplate scintillation counting based radioligand binding assay
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 414.63, ALogP 5.18, HBA 3, HBD 1, PSA 43.78, QED 0.45
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCC(CCCCCCCCCCCO)CC1
InChIKey: GKFAOGATDDYRDQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3 receptor expressed in CHO cells by microplate scintillation counting based radioligand binding assay
Measurement: Ki = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 442.69, ALogP 5.96, HBA 3, HBD 1, PSA 43.78, QED 0.34
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCC(CCCCCCCCCCCCCO)CC1
InChIKey: ZOEYTLRCDGNMCU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3 receptor expressed in CHO cells by microplate scintillation counting based radioligand binding assay
Measurement: Ki = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 470.74, ALogP 6.74, HBA 3, HBD 1, PSA 43.78, QED 0.26
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCC(CCCCCCCCCC2CCN(CCCN3C(=O)CCc4ccccc43)CC2)CC1
InChIKey: LOOAMMHLLVGAEL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3 receptor expressed in CHO cells by microplate scintillation counting based radioligand binding assay
Measurement: Ki = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 669.01, ALogP 8.66, HBA 4, HBD 0, PSA 47.1, QED 0.15
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccccc2)cn1
InChIKey: QTRXSDAPWFBZQU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 74.6 nM (pChEMBL 7.130000114440918)
Descriptors: MW 356.39, ALogP 0.24, HBA 6, HBD 3, PSA 148.32, QED 0.71
Compound (SMILES): Cc1ccccc1S(=O)(=O)NC(=O)Nc1ccc(S(N)(=O)=O)nc1
InChIKey: FSPCZTCUVKLQSU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 370.41, ALogP 0.55, HBA 6, HBD 3, PSA 148.32, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)cn1
InChIKey: OBPYYKUIAZWAFC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 390.83, ALogP 0.89, HBA 6, HBD 3, PSA 148.32, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccc(F)cc2)cn1
InChIKey: IQSPZQMMEJIGTG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 374.38, ALogP 0.38, HBA 6, HBD 3, PSA 148.32, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccccc2Cl)cn1
InChIKey: FTPGKSNIJAXUPQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 390.83, ALogP 0.89, HBA 6, HBD 3, PSA 148.32, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)NS(=O)(=O)c2ccccc2)cc1
InChIKey: SQXYLHZXDLACGK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 383.45, ALogP 0.56, HBA 5, HBD 3, PSA 135.43, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: CBPORDHWPIQEPF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 397.48, ALogP 0.87, HBA 5, HBD 3, PSA 135.43, QED 0.66
Compound (SMILES): Cc1ccccc1S(=O)(=O)NC(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: RUIXHHNQGLOXQR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 397.48, ALogP 0.87, HBA 5, HBD 3, PSA 135.43, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: RMXMEYFYOQAPCS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 417.9, ALogP 1.22, HBA 5, HBD 3, PSA 135.43, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: PGNNDKVPLPZKTP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 68.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 401.44, ALogP 0.7, HBA 5, HBD 3, PSA 135.43, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)NS(=O)(=O)c2ccccc2Cl)cc1
InChIKey: MWHYVLJBLOXGJG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 78.9 nM (pChEMBL 7.099999904632568)
Descriptors: MW 417.9, ALogP 1.22, HBA 5, HBD 3, PSA 135.43, QED 0.65
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)NS(=O)(=O)c3ccccc3)ccc12
InChIKey: RGMGLZVBKZSCTM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 90.7 nM (pChEMBL 7.039999961853027)
Descriptors: MW 358.38, ALogP 2.61, HBA 5, HBD 2, PSA 105.48, QED 0.7
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc3c(C)cc(=O)oc3c2)cc1
InChIKey: GNOQGZBRNYQEDY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 372.4, ALogP 2.92, HBA 5, HBD 2, PSA 105.48, QED 0.69
Compound (SMILES): Cc1ccccc1S(=O)(=O)NC(=O)Nc1ccc2c(C)cc(=O)oc2c1
InChIKey: UXEFZRWOVYCBEB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 89.2 nM (pChEMBL 7.050000190734863)
Descriptors: MW 372.4, ALogP 2.92, HBA 5, HBD 2, PSA 105.48, QED 0.69
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)NS(=O)(=O)c3ccc(Cl)cc3)ccc12
InChIKey: SWXYKOCCFQXDLP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 8160 nM (pChEMBL 5.090000152587891)
Descriptors: MW 392.82, ALogP 3.27, HBA 5, HBD 2, PSA 105.48, QED 0.67
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)NS(=O)(=O)c3ccc(F)cc3)ccc12
InChIKey: JDBAVTHSLBRRSD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 376.37, ALogP 2.75, HBA 5, HBD 2, PSA 105.48, QED 0.68
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)NS(=O)(=O)c3ccccc3Cl)ccc12
InChIKey: TWOJSRNSOHPSFO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 392.82, ALogP 3.27, HBA 5, HBD 2, PSA 105.48, QED 0.67
Compound (SMILES): C[C@@H]1OC(=O)[C@@H]1NC(=O)OCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: UCQSXFHFXRBIKX-MEDUHNTESA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of NAAA in Sprague-Dawley rat lung assessed as inhibition of hydrolysis of 10-cis-heptadecenoylethanolamide by UPLC/MS method
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 379.33, ALogP 3.91, HBA 4, HBD 1, PSA 64.63, QED 0.82
Compound (SMILES): CCn1c(NC2CCCC2)nc2c(-c3ccc(N4CCOCC4)nc3)csc2c1=O
InChIKey: JUTYAJADZTZCBP-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human PDE7A1 expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 425.56, ALogP 3.73, HBA 8, HBD 1, PSA 72.28, QED 0.67
Compound (SMILES): Cc1cc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2)nc(N[C@@H](C)CO)n1
InChIKey: SMUCRZPXLSRBNU-LBPRGKRZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R mutant (unknown origin) by high-throughput biochemical screening
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 447.33, ALogP 4.28, HBA 7, HBD 4, PSA 112.06, QED 0.43
Compound (SMILES): O=C(Nc1ccnc(Nc2ccnc(N3CCC(O)CC3)n2)c1)c1c(Cl)cccc1Cl
InChIKey: HVZGFFSZTJCIAQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R mutant (unknown origin) by high-throughput biochemical screening
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 459.34, ALogP 4.14, HBA 7, HBD 3, PSA 103.27, QED 0.53
Compound (SMILES): COC1CCN(c2nccc(Nc3cc(NC(=O)c4c(Cl)cccc4Cl)ccn3)n2)CC1
InChIKey: BZYZLWXWWROSRX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R mutant (unknown origin) by high-throughput biochemical screening
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 473.36, ALogP 4.79, HBA 7, HBD 2, PSA 92.27, QED 0.53
Compound (SMILES): COC1CCN(c2nccc(Nc3cc4[nH]c(-c5cn[nH]c5)nc4cn3)n2)CC1
InChIKey: CBLSWPLVIPVELR-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin)
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 391.44, ALogP 2.5, HBA 8, HBD 3, PSA 120.53, QED 0.47
Compound (SMILES): COC1CCN(c2nccc(Nc3cc4[nH]c(-c5cn[nH]c5)cc4cn3)n2)CC1
InChIKey: ZYQLGVMUVCWJRA-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin)
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 390.45, ALogP 3.1, HBA 7, HBD 3, PSA 107.64, QED 0.48
Compound (SMILES): COC1CCN(c2nccc(Nc3cc4c(cn3)cc(-c3cn[nH]c3)n4C(C)C)n2)CC1
InChIKey: GZCREURYZWXRHS-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin)
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 432.53, ALogP 4.16, HBA 8, HBD 2, PSA 96.78, QED 0.47
Compound (SMILES): COC1CCN(c2nccc(Nc3cc4c(ccn4C(C)C)cn3)n2)CC1
InChIKey: FQXIPYVUOFUNCY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R mutant (unknown origin) by high-throughput biochemical screening
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 366.47, ALogP 3.77, HBA 7, HBD 1, PSA 68.1, QED 0.74
Compound (SMILES): COC1CCN(c2nccc(Nc3cc4c(ccn4C4CCCC4)cn3)n2)CC1
InChIKey: BYMFSZLMPVZBJV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R mutant (unknown origin) by high-throughput biochemical screening
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 392.51, ALogP 4.3, HBA 7, HBD 1, PSA 68.1, QED 0.7
Compound (SMILES): COC1CCN(c2nccc(Nc3cc4c(cn3)ncn4C(C)C)n2)CC1
InChIKey: GUKYWSVRGDINLN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R mutant (unknown origin) by high-throughput biochemical screening
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 367.46, ALogP 3.16, HBA 8, HBD 1, PSA 80.99, QED 0.74
Compound (SMILES): COC1CCN(c2nccc(Nc3cc4c(cn3)c(N)nn4C(C)C)n2)CC1
InChIKey: GRRRTSYISZLDQL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R mutant (unknown origin) by high-throughput biochemical screening
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 382.47, ALogP 2.74, HBA 9, HBD 2, PSA 107.01, QED 0.69
Compound (SMILES): COC1CCN(c2nccc(Nc3cc4c(C(C)C)n[nH]c4cn3)n2)CC1
InChIKey: GKMHWPHQBQHBKR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R mutant (unknown origin) by high-throughput biochemical screening
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 367.46, ALogP 3.23, HBA 7, HBD 2, PSA 91.85, QED 0.72
Compound (SMILES): COC1CCN(c2nccc(Nc3cc4c(cn3)[nH]c(=O)n4C(C)C)n2)CC1
InChIKey: WZDSFVPXEYTOHO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R mutant (unknown origin) by high-throughput biochemical screening
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 383.46, ALogP 2.45, HBA 8, HBD 2, PSA 100.96, QED 0.7
Compound (SMILES): COC1CCN(c2nccc(Nc3cc4c(cn3)CCN4C(C)C)n2)CC1
InChIKey: CAVDETKDHRPSQK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R mutant (unknown origin) by high-throughput biochemical screening
Measurement: Ki = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 368.49, ALogP 3, HBA 7, HBD 1, PSA 66.41, QED 0.87
Compound (SMILES): COC1CCN(c2nccc(Nc3cc4c(ccc(=O)n4C(C)C)cn3)n2)CC1
InChIKey: KWQYBCWWSJELFO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R mutant (unknown origin) by high-throughput biochemical screening
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 394.48, ALogP 3.13, HBA 8, HBD 1, PSA 85.17, QED 0.71
Compound (SMILES): CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC(=O)Nc3ccc4ccccc4n3)C2)C1=O
InChIKey: HAYVUYMTLMAYFA-WMEWVQGBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1-mediated amyloid beta 40 production in HEK293-APPswe/lon cells by whole cell assay
Measurement: EC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 504.68, ALogP 5.4, HBA 4, HBD 4, PSA 110.21, QED 0.4
Compound (SMILES): COc1ccc(-c2nc(CS(=O)(=O)c3cccc(Cl)c3)nc3ccsc23)cn1
InChIKey: KBMWPOLIYQYLRJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin) after 3 mins by LC-MS/MS analysis
Measurement: IC50 = 6710 nM (pChEMBL 5.170000076293945)
Descriptors: MW 431.93, ALogP 4.39, HBA 7, HBD 0, PSA 82.04, QED 0.47
Compound (SMILES): Cc1cc(NC(=O)c2ccc(C)c(Nc3ncccc3-c3ncnc4[nH]cnc34)c2)ccc1Cl
InChIKey: CJHJDHMTGXCQIJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant in human A375 cells assessed as reduction in ERK1/2 phosphorylation incubated for 90 mins by Western blotting method
Measurement: IC50 = 7.13 nM (pChEMBL 8.149999618530273)
Descriptors: MW 469.94, ALogP 5.68, HBA 6, HBD 3, PSA 108.48, QED 0.31
Compound (SMILES): N#Cc1ccccc1CSc1nnc2c3ccccc3n(C(=O)C3CCCCC3)c2n1
InChIKey: HNXRZHIUZWTFDP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1R expressed in CHO cells
Measurement: Ki > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 427.53, ALogP 5.36, HBA 7, HBD 0, PSA 84.46, QED 0.41
Compound (SMILES): COC(=O)CCC(=O)n1c2ccccc2c2nnc(SCc3ccccc3C#N)nc21
InChIKey: LGVMMZRPBJAHAY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1R expressed in CHO cells
Measurement: Ki > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 431.48, ALogP 3.74, HBA 9, HBD 0, PSA 110.76, QED 0.34
Compound (SMILES): N#Cc1ccccc1CSc1nnc2c3ccccc3n(C(=O)c3ccccc3)c2n1
InChIKey: DCJJUWTYVQFMDI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1R expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 421.49, ALogP 4.83, HBA 7, HBD 0, PSA 84.46, QED 0.39
Compound (SMILES): O=C(c1ccccc1)n1c2ccccc2c2nnc(SCc3ccccc3[N+](=O)[O-])nc21
InChIKey: XRNVPANNLDYYFO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1R expressed in CHO cells
Measurement: Ki > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 441.47, ALogP 4.87, HBA 8, HBD 0, PSA 103.81, QED 0.22
Compound (SMILES): N#Cc1ccccc1CSc1nnc2c3ccccc3n(C(=O)c3ccc(OC(F)(F)F)cc3)c2n1
InChIKey: NMJAKBRUZRZHTP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1R expressed in CHO cells
Measurement: Ki > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 505.48, ALogP 5.73, HBA 8, HBD 0, PSA 93.69, QED 0.28
Compound (SMILES): N#Cc1ccccc1CSc1nnc2c3ccccc3n(C(=O)c3ccco3)c2n1
InChIKey: DGNXZYVSYSEDGV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1R expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 411.45, ALogP 4.42, HBA 8, HBD 0, PSA 97.6, QED 0.4
Compound (SMILES): N#Cc1ccccc1CSc1nnc2c3ccccc3n(C(=O)c3ccno3)c2n1
InChIKey: DRIBOKZNLIGADO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1R expressed in CHO cells
Measurement: Ki > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 412.43, ALogP 3.82, HBA 9, HBD 0, PSA 110.49, QED 0.41
Compound (SMILES): COc1ccc(-c2cnco2)cc1
InChIKey: WWTDBJIWQKDBSY-UHFFFAOYSA-N
Target: D-aspartate oxidase 1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: O45307
Assay: Inhibition of Caenorhabditis elegans DDO2 incubated for 10 mins
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 175.19, ALogP 2.35, HBA 3, HBD 0, PSA 35.26, QED 0.7
Compound (SMILES): Oc1ccc(-c2cnco2)cc1
InChIKey: DKJOJWMIGCSJKJ-UHFFFAOYSA-N
Target: D-aspartate oxidase 1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: O45307
Assay: Inhibition of Caenorhabditis elegans DDO2 incubated for 10 mins
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 161.16, ALogP 2.05, HBA 3, HBD 1, PSA 46.26, QED 0.7
Compound (SMILES): COc1ccc(C(=O)NCC(=O)NCC#N)cc1C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1
InChIKey: MXZCYVQMFRKLKM-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant Cathepsin L using fluorogenic peptide substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 462.33, ALogP 3.53, HBA 5, HBD 2, PSA 108.29, QED 0.46
Compound (SMILES): CN(C)CCOc1ccc(C(=O)NCC(=O)NCC#N)cc1C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1
InChIKey: LUHJTZQBKQQNIT-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant Cathepsin K using fluorogenic peptide substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 519.43, ALogP 3.46, HBA 6, HBD 2, PSA 111.53, QED 0.35
Compound (SMILES): COc1ccc(C(=O)NCc2ccnc(C#N)n2)cc1C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1
InChIKey: WCQQOAFZCDVMEP-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant Cathepsin K using fluorogenic peptide substrate
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 483.36, ALogP 4.75, HBA 6, HBD 1, PSA 104.97, QED 0.49