lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(=O)N2CCC3CCCCC3C2)cc1S(=O)(=O)Nc1ccccc1
InChIKey: PWIBKEWBERRHGJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP level
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 412.56, ALogP 4.45, HBA 3, HBD 1, PSA 66.48, QED 0.81
Compound (SMILES): Cc1ccc(C(=O)N2CCC3CCCCC3C2)cc1S(=O)(=O)NC(C)C
InChIKey: KXZFUKFUOLAZPJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP level
Measurement: EC50 = 2284 nM (pChEMBL 5.639999866485596)
Descriptors: MW 378.54, ALogP 3.33, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): Cc1ccc(C(=O)N2CCC3CCCCC3C2)cc1S(=O)(=O)NCC(C)C
InChIKey: IZFWOHHOFRLNKJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP level
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 392.57, ALogP 3.58, HBA 3, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): COC(=O)N1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1C=CC(c2ccccc2)CC1
InChIKey: GYKATPWJHDSXEC-FQECFTEESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Binding affinity to ADAM10
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 413.47, ALogP 2.26, HBA 5, HBD 2, PSA 99.18, QED 0.59
Compound (SMILES): CSc1nc2ccccc2n1Cc1ccc([C@]2(N)CCN([C@H](CC(C)C)C(=O)NO)C2=O)cc1
InChIKey: CFGDWDJLEQTCJQ-PXDATVDWSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of semi purified pig TACE
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 481.62, ALogP 3.11, HBA 7, HBD 3, PSA 113.48, QED 0.26
Compound (SMILES): CSc1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)NO)cc1
InChIKey: SDNMPMDMJTYOAW-AZUAARDMSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of semi purified pig TACE
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 525.63, ALogP 3.28, HBA 8, HBD 3, PSA 125.79, QED 0.26
Compound (SMILES): CC(C)COC(=O)N1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1C=CC(c2ccccc2)CC1
InChIKey: PEAOAVRAGQRJEO-AKQSQHNNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Binding affinity to ADAM10
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 455.56, ALogP 3.28, HBA 5, HBD 2, PSA 99.18, QED 0.52
Compound (SMILES): CSc1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CNC[C@@H]2C(=O)NO)cc1
InChIKey: XUGIQJJECDDGBH-DOTOQJQBSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of semi purified pig TACE
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 425.51, ALogP 1.63, HBA 7, HBD 4, PSA 108.28, QED 0.27
Compound (SMILES): Cc1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)NO)cc1
InChIKey: WMWPLQAXVKBJIC-PZJWPPBQSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of semi purified pig TACE
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 493.56, ALogP 2.86, HBA 7, HBD 3, PSA 125.79, QED 0.37
Compound (SMILES): Cc1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CNC[C@@H]2C(=O)NO)cc1
InChIKey: CHOIXTQDKMNYCU-FUHWJXTLSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of semi purified pig TACE
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 393.45, ALogP 1.22, HBA 6, HBD 4, PSA 108.28, QED 0.39
Compound (SMILES): CC(C)c1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)NO)cc1
InChIKey: HWRTYSUSQVJAGF-RBBKRZOGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of semi purified pig TACE
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 521.62, ALogP 3.68, HBA 7, HBD 3, PSA 125.79, QED 0.34
Compound (SMILES): CC(C)c1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CNC[C@@H]2C(=O)NO)cc1
InChIKey: UCCRPMLKYDMJAV-PKOBYXMFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of semi purified pig TACE
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 421.5, ALogP 2.03, HBA 6, HBD 4, PSA 108.28, QED 0.36
Compound (SMILES): Cc1ccc(C(=O)N2CCC3CCCCC3C2)cc1S(=O)(=O)N1CCCC1
InChIKey: QLUZPMQUFTWCST-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP level
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 390.55, ALogP 3.43, HBA 3, HBD 0, PSA 57.69, QED 0.79
Compound (SMILES): CC(C)c1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CCC[C@@H]2C(=O)NO)cc1
InChIKey: XNUPVUIWOKTWNU-RBUKOAKNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of semi purified pig TACE
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 420.51, ALogP 3.61, HBA 5, HBD 3, PSA 96.25, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)N2CCC3CCCCC3C2)cc1S(=O)(=O)N1CCC1
InChIKey: VZJCDUVIHBZYEA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP level
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 376.52, ALogP 3.04, HBA 3, HBD 0, PSA 57.69, QED 0.81
Compound (SMILES): O=C(N[C@@H]1CCC[C@@H]1C(=O)NO)c1ccc(Cn2c(C3CC3)nc3ccccc32)cc1
InChIKey: FXFZIKOEGYQWSD-RBUKOAKNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of semi purified pig TACE
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 418.5, ALogP 3.37, HBA 5, HBD 3, PSA 96.25, QED 0.42
Compound (SMILES): C#CCN1C[C@H](C(=O)NO)[C@H](NC(=O)c2ccc(Cn3c(C(C)C)nc4ccccc43)cc2)C1
InChIKey: BYIUYAJXVDVGFA-RBBKRZOGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of semi purified pig TACE
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 459.55, ALogP 2.38, HBA 6, HBD 3, PSA 99.49, QED 0.29
Compound (SMILES): C#CCN1C[C@H](C(=O)NO)[C@H](NC(=O)c2ccc(Cn3c(C(C)(C)C)nc4ccccc43)cc2)C1
InChIKey: UVQRQVBDZDEEBU-RBBKRZOGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of semi purified pig TACE
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 473.58, ALogP 2.55, HBA 6, HBD 3, PSA 99.49, QED 0.29
Compound (SMILES): CC(C)c1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2C[C@@]3(CCCO3)C[C@@H]2C(=O)NO)cc1
InChIKey: JFELXNYVJCRVPT-ZVUIFXONSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of semi purified pig TACE
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 476.58, ALogP 3.77, HBA 6, HBD 3, PSA 105.48, QED 0.37
Compound (SMILES): O=C(N[C@@H]1C[C@@]2(CCCO2)C[C@@H]1C(=O)NO)c1ccc(Cn2c(C3CC3)nc3ccccc32)cc1
InChIKey: OHKVFVLOLOFCQJ-ZVUIFXONSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of semi purified pig TACE
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 474.56, ALogP 3.53, HBA 6, HBD 3, PSA 105.48, QED 0.37
Compound (SMILES): O=C(NO)[C@H]1CC2(CC2)CN(C(=O)OCc2ccccc2)[C@@H]1C(=O)N1C=CC(c2ccccc2)CC1
InChIKey: XZAGAORJLXBQCC-VYCPFJESSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Binding affinity to ADAM10
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 489.57, ALogP 3.83, HBA 5, HBD 2, PSA 99.18, QED 0.49
Compound (SMILES): CC(C)(C)c1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2C[C@@]3(CCCO3)C[C@@H]2C(=O)NO)cc1
InChIKey: HTUGJHMFYMFUPL-IKCVQBBRSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of semi purified pig TACE
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 490.6, ALogP 3.95, HBA 6, HBD 3, PSA 105.48, QED 0.37
Compound (SMILES): CC(C)(F)c1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2C[C@@]3(CCCO3)C[C@@H]2C(=O)NO)cc1
InChIKey: BEHWVPRIGLRXIG-LPOPLRKUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of semi purified pig TACE
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 494.57, ALogP 3.85, HBA 6, HBD 3, PSA 105.48, QED 0.36
Compound (SMILES): CC(C)c1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)cc1
InChIKey: IYGKJIOIZXNZOC-RBUKOAKNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of semi purified pig TACE
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 436.51, ALogP 2.85, HBA 6, HBD 3, PSA 105.48, QED 0.41
Compound (SMILES): CC(=O)N1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1C=CC(c2ccccc2)CC1
InChIKey: ZOHXHAYMXURWLP-MNNMKWMVSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Binding affinity to ADAM10
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 397.48, ALogP 2.04, HBA 4, HBD 2, PSA 89.95, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)N2CCC3CCCCC3C2)cc1S(=O)(=O)N1CCCCCC1
InChIKey: KYFRIZCSHPMESO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP level
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 418.6, ALogP 4.21, HBA 3, HBD 0, PSA 57.69, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)N2CCC3CCCCC3C2)cc1S(=O)(=O)N1CCOCC1
InChIKey: MESGGVIOXKQJDG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP level
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 406.55, ALogP 2.67, HBA 4, HBD 0, PSA 66.92, QED 0.77
Compound (SMILES): CC(C)(F)c1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)cc1
InChIKey: NYOFYADPNAWQIO-ZWKOTPCHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of semi purified pig TACE
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 454.5, ALogP 2.93, HBA 6, HBD 3, PSA 105.48, QED 0.39
Compound (SMILES): Cc1ccc(C(=O)N2CCC3CCCCC3C2)cc1S(=O)(=O)N1CCSCC1
InChIKey: OATYLTNFHNGZCS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP level
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 422.62, ALogP 3.38, HBA 4, HBD 0, PSA 57.69, QED 0.75
Compound (SMILES): CC(F)(F)c1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)cc1
InChIKey: QCELJPBZUJYPIW-DLBZAZTESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of semi purified pig TACE
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 458.47, ALogP 2.84, HBA 6, HBD 3, PSA 105.48, QED 0.39
Compound (SMILES): O=C(N[C@@H]1CCOC[C@@H]1C(=O)NO)c1ccc(Cn2c(C(F)(F)F)nc3ccccc32)cc1
InChIKey: PGVYYPZKXKGBLD-JKSUJKDBSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: Ki > 4948 nM (pChEMBL 5.306000232696533)
Descriptors: MW 462.43, ALogP 2.74, HBA 6, HBD 3, PSA 105.48, QED 0.4
Compound (SMILES): O=C(N[C@@H]1COC[C@@H]1C(=O)NO)c1ccc(Cn2c(C(F)(F)F)nc3ccccc32)cc1
InChIKey: JADBDFQEPJQPBJ-GOEBONIOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of semi purified pig TACE
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 448.4, ALogP 2.35, HBA 6, HBD 3, PSA 105.48, QED 0.41
Compound (SMILES): CS(=O)(=O)N1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1C=CC(c2ccccc2)CC1
InChIKey: RAJATBMMJHSJNJ-FQECFTEESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Binding affinity to ADAM10
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 433.53, ALogP 1.45, HBA 5, HBD 2, PSA 107.02, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)N2CCC3CCCCC3C2)cc1S(=O)(=O)N1CCS(=O)(=O)CC1
InChIKey: JHRWTFIKWSQCHD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP level
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 454.61, ALogP 2.07, HBA 5, HBD 0, PSA 91.83, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)N2CCC3CCCCC3C2)cc1S(=O)(=O)N1CCC(O)CC1
InChIKey: OEGCGEQYCKTJHY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP level
Measurement: EC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 420.58, ALogP 2.79, HBA 4, HBD 1, PSA 77.92, QED 0.82
Compound (SMILES): Cc1ccc(C(=O)N2CCC3CCCCC3C2)cc1S(=O)(=O)N1CCN(C(C)C)CC1
InChIKey: JJZMAUGBAQWGNV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP level
Measurement: EC50 = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 447.65, ALogP 3.36, HBA 4, HBD 0, PSA 60.93, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)NC2CCCCC2)cc1S(=O)(=O)N1CCCC1
InChIKey: RRLQWCBZANOBDY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 350.48, ALogP 2.84, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): O=C(NC1CCCCC1)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIKey: PJBZQKAURFTAON-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP level
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 336.46, ALogP 2.53, HBA 3, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): CC(C)c1ccc(C(=O)NC2CCCCC2)cc1S(=O)(=O)N1CCCC1
InChIKey: HHHWGIGAXIQAKD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP level
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 378.54, ALogP 3.66, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): O=C(NC1CCCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIKey: PPIHOCGCZJQBTB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP level
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 370.9, ALogP 3.19, HBA 3, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): COC(=O)N1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCC(c2ccccc2)CC1
InChIKey: YQLRSUQLXQKLGB-ROUUACIJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Binding affinity to ADAM10
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 415.49, ALogP 2.14, HBA 5, HBD 2, PSA 99.18, QED 0.58
Compound (SMILES): CC(C)c1ccc(C(=O)N2CCC3CCCCC3C2)cc1S(=O)(=O)N1CCCC1
InChIKey: IXSAAPAZRZURIH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP level
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 418.6, ALogP 4.25, HBA 3, HBD 0, PSA 57.69, QED 0.73
Compound (SMILES): O=C(c1ccc(C2CCCCC2)c(S(=O)(=O)N2CCCC2)c1)N1CCC2CCCCC2C1
InChIKey: CSJKUOSSKDIIJJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP level
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 458.67, ALogP 5.17, HBA 3, HBD 0, PSA 57.69, QED 0.63
Compound (SMILES): O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)N1CCC2CCCCC2C1
InChIKey: DIZIUMQHNNQQSK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP level
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 410.97, ALogP 3.78, HBA 3, HBD 0, PSA 57.69, QED 0.76
Compound (SMILES): O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N1CC[C@@H]2CCCC[C@H]2C1
InChIKey: MVAYEPQJQCMWKI-WMZOPIPTSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP level
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 376.52, ALogP 3.12, HBA 3, HBD 0, PSA 57.69, QED 0.81
Compound (SMILES): O=C(NO)[C@H]1CC2(CC2)CN(C(=O)OC2CCOCC2)[C@@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: ZMPZOWIAKRPTEQ-SFTDATJTSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Binding affinity to ADAM10
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 486.57, ALogP 1.63, HBA 7, HBD 2, PSA 111.65, QED 0.49
Compound (SMILES): C[C@@H]1COC[C@@H](C[N+](C)(C)C)O1.[I-]
InChIKey: KUBKWLQZGDWVNE-VTLYIQCISA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 174.26, ALogP 0.5, HBA 2, HBD 0, PSA 18.46, QED 0.57
Compound (SMILES): O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)N1CC[C@@H]2CCCC[C@H]2C1
InChIKey: DIZIUMQHNNQQSK-RDJZCZTQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP level
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 410.97, ALogP 3.78, HBA 3, HBD 0, PSA 57.69, QED 0.76
Compound (SMILES): CS(=O)(=O)N1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: YZXVQIOBIKCYRB-IRXDYDNUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Binding affinity to ADAM10
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 436.53, ALogP 0.27, HBA 6, HBD 2, PSA 110.26, QED 0.52
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(Cc4noc(-c5ccccc5)n4)c3)nc2n(CCC)c1=O
InChIKey: FUKUTZINQOQZRW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from Adenosine A2B receptor expressed in HEK cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 460.5, ALogP 2.67, HBA 10, HBD 1, PSA 129.42, QED 0.38
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cc(-c5ccccc5)on4)c3)nc2n(CCC)c1=O
InChIKey: QHQXJNOXMJZDGX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM-241385 from Adenosine A2B receptor expressed in HEK cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 459.51, ALogP 3.27, HBA 9, HBD 1, PSA 116.53, QED 0.38
Compound (SMILES): O=C(NO)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CCC(c2ccccc2)C1
InChIKey: XKPUKZQRNSFQLM-YVZMLIKISA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Binding affinity to ADAM10
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 343.43, ALogP 1.27, HBA 4, HBD 3, PSA 81.67, QED 0.57
Compound (SMILES): COC(=O)N1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCC(c2ccccc2)C1
InChIKey: VDWUMLKWSKKGLE-BSOSBYQFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 401.46, ALogP 1.75, HBA 5, HBD 2, PSA 99.18, QED 0.59
Compound (SMILES): COC(=O)N1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CC=C(c2ccccc2)C1
InChIKey: DAWQVDWNIUMYHC-IRXDYDNUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Binding affinity to ADAM10
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 399.45, ALogP 1.65, HBA 5, HBD 2, PSA 99.18, QED 0.59
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CCCCNC(=S)Nc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)[C@@H](C)O)C(=O)N1CCCCC1C(=O)N1CC[C@H](O/N=C\c2ccc([N+](=O)[O-])cc2)[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: ODLRYRSTUQLGRW-SFMFIBTPSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to Tsg101
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 1631.7
Compound (SMILES): O=C1C[C@@H](c2ccccc2)Oc2cc(O)c(O)c(O)c21
InChIKey: GPDJGLOROGNHJD-NSHDSACASA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) in the presence of ATP by ADP-Glo-kinase assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 272.26, ALogP 2.51, HBA 5, HBD 3, PSA 86.99, QED 0.69
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CCCCNC(=S)Nc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)[C@@H](C)O)C(=O)N1CCCCC1C(=O)N1CC[C@H](O/N=C\c2cnc3ccccc3c2)[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: RGGYKRULHQTHBE-MKNSHLQXSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to Tsg101
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 1637.75
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CCCCNC(=S)Nc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)[C@@H](C)O)C(=O)N1CCCCC1C(=O)N1CC[C@H](O/N=C\c2ccc(O)c(C(=O)O)c2)[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: ZSEFNEXAYIXQJF-GSBAURSKSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to Tsg101
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 1646.71
Compound (SMILES): COc1ccc(/C=N\O[C@H]2CCN(C(=O)C3CCCCN3C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)CCCCNC(=S)Nc3ccc4c(c3)C3(OC4=O)c4ccc(O)cc4Oc4cc(O)ccc43)[C@@H](C)O)[C@@H]2C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O)cc1OC
InChIKey: SDYUINOQFLXMMT-BPZRKRKXSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to Tsg101
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 1646.75
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CCCCNC(=S)Nc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)[C@@H](C)O)C(=O)N1CCCCC1C(=O)N1CC[C@H](O/N=C\c2c(F)c(F)c(F)c(F)c2F)[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: ABXWQCDJSMVSOO-AWNIAJEGSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to Tsg101
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 1676.65
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CCCCNC(=S)Nc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)[C@@H](C)O)C(=O)N1CCCCC1C(=O)N1CC[C@H](O/N=C\c2ccc(OCc3ccccc3)cc2)[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: KFBGWVHZUOXIMK-GXLNNZSOSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to Tsg101
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 1692.82
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CCCCNC(=S)Nc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)[C@@H](C)O)C(=O)N1CCCCC1C(=O)N1CC[C@H](O/N=C\c2ccc3c(c2)Cc2ccccc2-3)[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: LGPHPUPHSOENEI-VISXHNHDSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to Tsg101
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 1674.81
Compound (SMILES): O=C1C[C@@H](c2ccccc2)Oc2cc(O)ccc21
InChIKey: SWAJPHCXKPCPQZ-AWEZNQCLSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of purified human erythrocyte 20S proteasome assessed as decrease in AMC hydrolysis using Suc-LLVY-AMC as substrate preincubated for 10 mins and measured by fluorescence based method
Measurement: IC50 = 5210 nM (pChEMBL 5.28000020980835)
Descriptors: MW 240.26, ALogP 3.1, HBA 3, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): CC(=O)NC[C@H](O)[C@H](O)[C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1NC(C)=O
InChIKey: YRKAPNGJDCSEMY-YOCAVLTLSA-N
Target: Sialidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99519
Assay: Inhibition of human NEU1 expressed in HEK293 cells
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 332.31, ALogP -2.92, HBA 7, HBD 6, PSA 165.42, QED 0.3
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@@H](O)[C@@H](O)CNC(=O)c2ccccc2)OC(C(=O)O)=C[C@@H]1O
InChIKey: ZIGQEQQUVHQXEH-LZNONINNSA-N
Target: Sialidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99519
Assay: Inhibition of human NEU1 expressed in HEK293 cells
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 394.38, ALogP -1.63, HBA 7, HBD 6, PSA 165.42, QED 0.32
Compound (SMILES): CCCC(=O)NC[C@H](O)[C@H](O)[C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1NC(C)=O
InChIKey: HDVFVFWGTRXVSQ-OOUKEXCNSA-N
Target: Sialidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99519
Assay: Inhibition of human NEU1 expressed in HEK293 cells
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 360.36, ALogP -2.14, HBA 7, HBD 6, PSA 165.42, QED 0.29
Compound (SMILES): CCCCC(=O)NC[C@H](O)[C@H](O)[C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1NC(C)=O
InChIKey: XVGFMAMZJCDOSQ-MHCWDXNASA-N
Target: Sialidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99519
Assay: Inhibition of human NEU1 expressed in HEK293 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 374.39, ALogP -1.75, HBA 7, HBD 6, PSA 165.42, QED 0.28
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=S)Nc2ccccc2)cc1
InChIKey: HBLLYJOWYYMLSE-SFQUDFHCSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase monophenolase activity using L-tyrosine as substrate
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 298.42, ALogP 3.07, HBA 3, HBD 2, PSA 39.66, QED 0.52
Compound (SMILES): COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1
InChIKey: XUZHCCAAZQQUBN-LFIBNONCSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 285.37, ALogP 3.02, HBA 3, HBD 2, PSA 45.65, QED 0.51
Compound (SMILES): COc1ccc(/C=N/N=C2\SC(CC(=O)O)C(=O)N2c2ccccc2)cc1
InChIKey: ZNMVGHHYRVOWAY-DAEVNUGZSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 383.43, ALogP 3.01, HBA 6, HBD 1, PSA 91.56, QED 0.61
Compound (SMILES): COc1ccc(/C=N/N=C2\SC(CC(=O)O)C(=O)N2c2ccccc2)c(OC)c1
InChIKey: CPGNXFCTVHUOSI-KJPDKSBHSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 413.46, ALogP 3.02, HBA 7, HBD 1, PSA 100.79, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc([C@@]3(O)C[C@H](CI)OC3=O)c3ccccc32)cc1
InChIKey: YALVAXXGZAEUBN-VLIAUNLRSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.34, ALogP 3.12, HBA 6, HBD 1, PSA 85.6, QED 0.33
Compound (SMILES): CCSC[C@H]1C[C@](O)(c2cn(S(=O)(=O)c3ccc(C)cc3)c3ccccc23)C(=O)O1
InChIKey: QLBXWOOOPDBBRD-ZHRRBRCNSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 445.56, ALogP 3.44, HBA 7, HBD 1, PSA 85.6, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc([C@@]3(O)C[C@H](CC#N)OC3=O)c3ccccc32)cc1
InChIKey: PCCOPHVIKANNGU-BTYIYWSLSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 410.45, ALogP 2.6, HBA 7, HBD 1, PSA 109.39, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc([C@@]3(O)C[C@H](CSC#N)OC3=O)c3ccccc32)cc1
InChIKey: MGBUCTJSPXJVHS-VFNWGFHPSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 442.52, ALogP 2.9, HBA 8, HBD 1, PSA 109.39, QED 0.48
Compound (SMILES): O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)ccc21
InChIKey: FURUXTVZLHCCNA-AWEZNQCLSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of purified human erythrocyte 20S proteasome assessed as decrease in AMC hydrolysis using Suc-LLVY-AMC as substrate preincubated for 10 mins and measured by fluorescence based method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 256.26, ALogP 2.8, HBA 4, HBD 2, PSA 66.76, QED 0.82
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cccc(Sc3cnc(Nc4cccc(Br)n4)s3)c2)CC1
InChIKey: MUXBCOWHOKDKRR-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 518.46, ALogP 4.5, HBA 7, HBD 1, PSA 78.43, QED 0.5
Compound (SMILES): CC(=O)N1CCN(C(=O)c2ccccc2Sc2cnc(Nc3cccc(Br)n3)s2)CC1
InChIKey: YPFTVEKSXWOCOW-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 518.46, ALogP 4.5, HBA 7, HBD 1, PSA 78.43, QED 0.5
Compound (SMILES): CC(=O)N1CCN(C(=O)c2ccc(Sc3cnc(Nc4cccc(Br)n4)s3)cc2)CC1
InChIKey: UZBWVIWDQYBJDL-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 518.46, ALogP 4.5, HBA 7, HBD 1, PSA 78.43, QED 0.5
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(Nc4cccc(Br)n4)s3)ccc2C)CC1
InChIKey: WAIWXFGIIWQVMF-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 532.49, ALogP 4.81, HBA 7, HBD 1, PSA 78.43, QED 0.48
Compound (SMILES): N=C(N)NCC/C=C(/CC(=O)O)C(=O)O
InChIKey: FQUBLGQMXQHASY-DJWKRKHSSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition of carboxypeptidase B
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 215.21, ALogP -0.65, HBA 3, HBD 5, PSA 136.5, QED 0.17
Compound (SMILES): Cc1cc(=O)c2c(O)cc3c(c2o1)C(=O)c1c(O)cc(O)cc1C3=O
InChIKey: AWDAPFGGFWZKGB-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Binding affinity to weel kinase
Measurement: Kd = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 338.27, ALogP 1.99, HBA 7, HBD 3, PSA 125.04, QED 0.45
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cccc(Sc3cnc(Nc4ccc(Br)cn4)s3)c2)CC1
InChIKey: UOWHYCWHEPEBAN-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 518.46, ALogP 4.5, HBA 7, HBD 1, PSA 78.43, QED 0.54
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cccc(Sc3cnc(Nc4cccc(C)n4)s3)c2)CC1
InChIKey: BYWPWIAXEQRKNW-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 453.59, ALogP 4.05, HBA 7, HBD 1, PSA 78.43, QED 0.63
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(Nc4ccccn4)s3)ccc2C)CC1
InChIKey: QIRHCOZASCMKEL-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 453.59, ALogP 4.05, HBA 7, HBD 1, PSA 78.43, QED 0.63
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(N)s3)ccc2C)CC1
InChIKey: VDEUFLSMJCUZSU-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 376.51, ALogP 2.49, HBA 6, HBD 1, PSA 79.53, QED 0.89
Compound (SMILES): CC(=O)Nc1ncc(Sc2ccc(C)c(C(=O)N3CCN(C(C)=O)CC3)c2)s1
InChIKey: CUWZDYBXVJSLOY-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 418.54, ALogP 2.87, HBA 6, HBD 1, PSA 82.61, QED 0.83
Compound (SMILES): Cc1ccc(Sc2cnc(Nc3ccccn3)s2)cc1C(N)=O
InChIKey: DLMFUVADHVHUNY-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 342.45, ALogP 3.84, HBA 6, HBD 2, PSA 80.9, QED 0.74
Compound (SMILES): CCNC(=O)c1cc(Sc2cnc(Nc3ccccn3)s2)ccc1C
InChIKey: PMNYYANNOUULIQ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 370.5, ALogP 4.49, HBA 6, HBD 2, PSA 66.91, QED 0.67
Compound (SMILES): Cc1ccc(Sc2cnc(Nc3ccccn3)s2)cc1C(=O)NC(C)C
InChIKey: UIXCNKQZQFGSKI-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 384.53, ALogP 4.88, HBA 6, HBD 2, PSA 66.91, QED 0.63
Compound (SMILES): Cc1ccc(Sc2cnc(Nc3ccccn3)s2)cc1C(=O)NCC#N
InChIKey: CQGJAHNJUFRFHD-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 381.49, ALogP 3.99, HBA 7, HBD 2, PSA 90.7, QED 0.63
Compound (SMILES): C#CCNC(=O)c1cc(Sc2cnc(Nc3ccccn3)s2)ccc1C
InChIKey: JUMSQHYCMVDVPM-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 380.5, ALogP 4.1, HBA 6, HBD 2, PSA 66.91, QED 0.63
Compound (SMILES): Cc1ccc(Sc2cnc(Nc3ccccn3)s2)cc1C(=O)NCCC#N
InChIKey: ZGXYSCDQVGNQKN-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 395.51, ALogP 4.38, HBA 7, HBD 2, PSA 90.7, QED 0.58
Compound (SMILES): Cc1ccc(Sc2cnc(Nc3ccccn3)s2)cc1C(=O)NCCO
InChIKey: KTVLBGREAVCBFG-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 386.5, ALogP 3.46, HBA 7, HBD 3, PSA 87.14, QED 0.58
Compound (SMILES): CNCCNC(=O)c1cc(Sc2cnc(Nc3ccccn3)s2)ccc1C
InChIKey: ZNKRNKHLTCFHAR-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 399.55, ALogP 3.69, HBA 7, HBD 3, PSA 78.94, QED 0.5
Compound (SMILES): CC(=O)NCCNC(=O)c1cc(Sc2cnc(Nc3ccccn3)s2)ccc1C
InChIKey: YLQWQDKNMRXXIZ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 427.56, ALogP 3.61, HBA 7, HBD 3, PSA 96.01, QED 0.48
Compound (SMILES): Cc1ccc(Sc2cnc(Nc3ccccn3)s2)cc1C(=O)NCc1ccccc1
InChIKey: RMPUYTVQLZBLCI-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 432.57, ALogP 5.67, HBA 6, HBD 2, PSA 66.91, QED 0.39
Compound (SMILES): Cc1ccc(Sc2cnc(Nc3cccc(Br)n3)s2)cc1C(=O)N(C)CC#N
InChIKey: GBUDBNJWJUFVEE-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 474.41, ALogP 5.1, HBA 7, HBD 1, PSA 81.91, QED 0.4
Compound (SMILES): Cc1ccc(Sc2cnc(Nc3cccc(Br)n3)s2)cc1C(=O)NCCC#N
InChIKey: SKDAESPVYNLFGK-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 474.41, ALogP 5.15, HBA 7, HBD 2, PSA 90.7, QED 0.36
Compound (SMILES): Cc1ccc(Sc2cnc(Nc3cccc(Br)n3)s2)cc1C(=O)N(C)CCC#N
InChIKey: UBPZRHYKCXBILH-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 488.44, ALogP 5.49, HBA 7, HBD 1, PSA 81.91, QED 0.44
Compound (SMILES): CNCCN(C)C(=O)c1cc(Sc2cnc(Nc3cccc(Br)n3)s2)ccc1C
InChIKey: KOCGMVOWSRIEAZ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 492.47, ALogP 4.8, HBA 7, HBD 2, PSA 70.15, QED 0.44
Compound (SMILES): Cc1ccc(Sc2cnc(Nc3ccccn3)s2)cc1NC(=O)CC#N
InChIKey: LILKIHSYEDHAMH-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 381.49, ALogP 4.59, HBA 7, HBD 2, PSA 90.7, QED 0.65
Compound (SMILES): CC(=O)N1CCN(Cc2cc(Sc3cnc(Nc4ccccn4)s3)ccc2C)CC1
InChIKey: MHUZXPHMBFANQR-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 439.61, ALogP 4.41, HBA 7, HBD 1, PSA 61.36, QED 0.61
Compound (SMILES): CC(=O)N1CCCN(C(=O)c2cc(Sc3cnc(Nc4ccccn4)s3)ccc2C)CC1
InChIKey: GSVDMIHCJGKTJI-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 467.62, ALogP 4.44, HBA 7, HBD 1, PSA 78.43, QED 0.6
Compound (SMILES): Cc1ccc(Sc2cnc(Nc3ccccn3)s2)cc1C(=O)N1CCNCC1
InChIKey: DQXCPRDAVDPEBG-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 411.56, ALogP 3.79, HBA 7, HBD 2, PSA 70.15, QED 0.67
Compound (SMILES): COC(=O)N1CCN(C(=O)c2cc(Sc3cnc(Nc4ccccn4)s3)ccc2C)CC1
InChIKey: BJCLBCMBXDMLIB-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 469.59, ALogP 4.27, HBA 8, HBD 1, PSA 87.66, QED 0.6
Compound (SMILES): Cc1ccc(Sc2cnc(Nc3ccccn3)s2)cc1C(=O)N1CCN(S(C)(=O)=O)CC1
InChIKey: SQHOMEGRFZMJBQ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 489.65, ALogP 3.46, HBA 8, HBD 1, PSA 95.5, QED 0.57
Compound (SMILES): CCC(=O)N1CCN(C(=O)c2cc(Sc3cnc(Nc4cccc(Br)n4)s3)ccc2C)CC1
InChIKey: DTYVGBDSYSBABM-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 546.52, ALogP 5.2, HBA 7, HBD 1, PSA 78.43, QED 0.43
Compound (SMILES): CCN1CCN(C(=O)c2cc(Sc3cnc(Nc4cccc(Br)n4)s3)ccc2C)CC1
InChIKey: JUFJPPYYAUZVAR-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 518.51, ALogP 5.28, HBA 7, HBD 1, PSA 61.36, QED 0.45
Compound (SMILES): Cc1ccc(Sc2cnc(Nc3cccc(Br)n3)s2)cc1C(=O)N1CCN(CC(N)=O)CC1
InChIKey: FTFODOGOVNLBSY-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 547.5, ALogP 3.75, HBA 8, HBD 2, PSA 104.45, QED 0.43
Compound (SMILES): Cc1ccc(Sc2cnc(Nc3cccc(Br)n3)s2)cc1C(=O)N1CCN(C(=O)CN)CC1
InChIKey: KVPNOQAXVUMKFJ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TrkA expressed in Sf9 cells by amplified luminescent proximity assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 547.5, ALogP 3.75, HBA 8, HBD 2, PSA 104.45, QED 0.45
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CC4(C[C@@H]3C(=O)NO)OCCO4)cc2)c2ccccc2n1
InChIKey: KRGIXMSVPSMLII-JTHBVZDNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 477.52, ALogP 2.88, HBA 7, HBD 3, PSA 119.01, QED 0.37
Compound (SMILES): Cc1ccc(Sc2cnc(Nc3cccc(Br)n3)s2)cc1C(=O)N1CCN(C(=O)[C@H](C)N)CC1
InChIKey: CFVOAVDAPUQRNK-HNNXBMFYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 561.53, ALogP 4.14, HBA 8, HBD 2, PSA 104.45, QED 0.44
Compound (SMILES): Cc1ccc(Sc2cnc(Nc3cccc(Br)n3)s2)cc1C(=O)N1CCN(C(=O)[C@@H](C)N)CC1
InChIKey: CFVOAVDAPUQRNK-OAHLLOKOSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 561.53, ALogP 4.14, HBA 8, HBD 2, PSA 104.45, QED 0.44
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3C[C@@]4(CCCO4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: AZIJSGUGQIBFMD-CAKYRVLISA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 475.55, ALogP 3.69, HBA 6, HBD 3, PSA 109.78, QED 0.37
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3C[C@]4(CCCO4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: AZIJSGUGQIBFMD-LLGBQNBKSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 475.55, ALogP 3.69, HBA 6, HBD 3, PSA 109.78, QED 0.37
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)N[C@H]1CC[C@@H](CN2CCC(c3c[nH]c4ccccc34)CC2)CC1
InChIKey: MCLJZDLFPSSHBN-SVLZYFRISA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of [125I]MCP-1 binding to the cloned C-C chemokine receptor type 2B expressed in CHO cells
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 510.51, ALogP 7.04, HBA 2, HBD 2, PSA 48.13, QED 0.35
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)N[C@H]1CC[C@@H](CN2CCC(c3c[nH]c4ccc(O)cc34)CC2)CC1
InChIKey: SVJJDCWBAXTWLW-QJXXMTQOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of [125I]MCP-1 binding to the cloned C-C chemokine receptor type 2B expressed in CHO cells
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 526.51, ALogP 6.75, HBA 3, HBD 3, PSA 68.36, QED 0.31
Compound (SMILES): CCCCc1ccc(/C=C/C(=O)NCCCCCN2CCC(c3c[nH]c4ccccc34)CC2)cc1
InChIKey: BMPLUKAFWJYVJQ-WUKNDPDISA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 471.69, ALogP 6.69, HBA 2, HBD 2, PSA 48.13, QED 0.23
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: BKIADFDXLKFQRT-CCKFTAQKSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human recombinant ACE2 by fluorescence assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 371.5, ALogP 3.81, HBA 3, HBD 3, PSA 66.4, QED 0.62
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)NCC(=O)O
InChIKey: OKMLPKRGXRLVMI-VDTYLAMSSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human recombinant ACE2 by fluorescence assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 205.28, ALogP 0.53, HBA 3, HBD 3, PSA 66.4, QED 0.57