lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1CC[C@@]2(c3cccc(O)c3)CCN(CCc3ccccc3)[C@@H]1C2
InChIKey: MXSMCRSZBLTQLV-CDNPAEQRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 2.23 nM (pChEMBL 8.649999618530273)
Descriptors: MW 335.49, ALogP 4.77, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): Cc1cc(C)c(Nc2cc(OCCCN3CCOCC3)nc(Nc3ccc(C#N)cc3)n2)c(C)c1
InChIKey: VGQOQVGHPBIOJM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y181C double mutant infected in human MT2 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 472.59, ALogP 4.86, HBA 8, HBD 2, PSA 95.33, QED 0.43
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)nc(OCCCN2CCOCC2)n1
InChIKey: IRRZMAXYIYCORM-HWKANZROSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y181C double mutant infected in human MT2 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 510.6, ALogP 4.49, HBA 10, HBD 2, PSA 132.01, QED 0.3
Compound (SMILES): Cl.N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2cn(Cc3ccccc3F)nn2)cc1
InChIKey: UQTACKICOKMCMG-RQBPZYBGSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human purified His-tagged DPP-7 assessed as cleavage of substrate using Gly-Pro-AMC chromogenic substrate after 60 mins by fluorescence spectrophotometry
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 418.48, ALogP 2.52, HBA 6, HBD 1, PSA 100.83, QED 0.66
Compound (SMILES): Cl.N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2cn(Cc3cccc(F)c3)nn2)cc1
InChIKey: FBCUPTAILZTIGS-GUTACTQSSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human purified His-tagged DPP-7 assessed as cleavage of substrate using Gly-Pro-AMC chromogenic substrate after 60 mins by fluorescence spectrophotometry
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 418.48, ALogP 2.52, HBA 6, HBD 1, PSA 100.83, QED 0.66
Compound (SMILES): Cl.N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2cn(Cc3ccc(F)cc3)nn2)cc1
InChIKey: BXMJPRZGUPZWSJ-GUTACTQSSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human purified His-tagged DPP-7 assessed as cleavage of substrate using Gly-Pro-AMC chromogenic substrate after 60 mins by fluorescence spectrophotometry
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 418.48, ALogP 2.52, HBA 6, HBD 1, PSA 100.83, QED 0.66
Compound (SMILES): Cl.N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2cn(Cc3ccccc3Cl)nn2)cc1
InChIKey: HNEJMLIGHOTICV-RQBPZYBGSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human purified His-tagged DPP-7 assessed as cleavage of substrate using Gly-Pro-AMC chromogenic substrate after 60 mins by fluorescence spectrophotometry
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 434.93, ALogP 3.03, HBA 6, HBD 1, PSA 100.83, QED 0.64
Compound (SMILES): Cl.N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2cn(Cc3cccc(Cl)c3)nn2)cc1
InChIKey: UXAUOZWQFRUEMF-GUTACTQSSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human purified His-tagged DPP-7 assessed as cleavage of substrate using Gly-Pro-AMC chromogenic substrate after 60 mins by fluorescence spectrophotometry
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 434.93, ALogP 3.03, HBA 6, HBD 1, PSA 100.83, QED 0.64
Compound (SMILES): Cl.N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2cn(Cc3ccc(Cl)cc3)nn2)cc1
InChIKey: KOURGISIEAPLLJ-GUTACTQSSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human purified His-tagged DPP-7 assessed as cleavage of substrate using Gly-Pro-AMC chromogenic substrate after 60 mins by fluorescence spectrophotometry
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 434.93, ALogP 3.03, HBA 6, HBD 1, PSA 100.83, QED 0.64
Compound (SMILES): COc1ccccc1Cn1cc(-c2ccc(C[C@H](N)C(=O)N3CCC[C@H]3C#N)cc2)nn1.Cl
InChIKey: CSVMLCWPZQTZIX-GUTACTQSSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human purified His-tagged DPP-7 assessed as cleavage of substrate using Gly-Pro-AMC chromogenic substrate after 60 mins by fluorescence spectrophotometry
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 430.51, ALogP 2.39, HBA 7, HBD 1, PSA 110.06, QED 0.62
Compound (SMILES): COc1cccc(Cn2cc(-c3ccc(C[C@H](N)C(=O)N4CCC[C@H]4C#N)cc3)nn2)c1.Cl
InChIKey: MTWZTIWGNNWDPE-DTRWSJPISA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human purified His-tagged DPP-7 assessed as cleavage of substrate using Gly-Pro-AMC chromogenic substrate after 60 mins by fluorescence spectrophotometry
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 430.51, ALogP 2.39, HBA 7, HBD 1, PSA 110.06, QED 0.62
Compound (SMILES): COc1ccc(Cn2cc(-c3ccc(C[C@H](N)C(=O)N4CCC[C@H]4C#N)cc3)nn2)cc1.Cl
InChIKey: NFTHSRHPSOVNFW-DTRWSJPISA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human purified His-tagged DPP-7 assessed as cleavage of substrate using Gly-Pro-AMC chromogenic substrate after 60 mins by fluorescence spectrophotometry
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 430.51, ALogP 2.39, HBA 7, HBD 1, PSA 110.06, QED 0.62
Compound (SMILES): Cl.N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2cn(Cc3ccc(F)c(F)c3)nn2)cc1
InChIKey: BLOJWFKXBSHCMS-ZXRBMNSTSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human purified His-tagged DPP-7 assessed as cleavage of substrate using Gly-Pro-AMC chromogenic substrate after 60 mins by fluorescence spectrophotometry
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 436.47, ALogP 2.66, HBA 6, HBD 1, PSA 100.83, QED 0.64
Compound (SMILES): Cl.N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2cn(Cc3ccc(Cl)c(Cl)c3)nn2)cc1
InChIKey: DKKAAODEBBQAJD-ZXRBMNSTSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human purified His-tagged DPP-7 assessed as cleavage of substrate using Gly-Pro-AMC chromogenic substrate after 60 mins by fluorescence spectrophotometry
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 469.38, ALogP 3.68, HBA 6, HBD 1, PSA 100.83, QED 0.59
Compound (SMILES): COc1ccc(Cn2cc(-c3ccc(C[C@H](N)C(=O)N4CCC[C@H]4C#N)cc3)nn2)cc1OC.Cl
InChIKey: KZYJBMLXQPKCSG-GUTACTQSSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human purified His-tagged DPP-7 assessed as cleavage of substrate using Gly-Pro-AMC chromogenic substrate after 60 mins by fluorescence spectrophotometry
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 460.54, ALogP 2.39, HBA 8, HBD 1, PSA 119.29, QED 0.55
Compound (SMILES): Cl.N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2cn(Cc3ccccc3)nn2)cc1
InChIKey: MZHUBDXIHYUGFW-GUTACTQSSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human purified His-tagged DPP-7 assessed as cleavage of substrate using Gly-Pro-AMC chromogenic substrate after 60 mins by fluorescence spectrophotometry
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 400.49, ALogP 2.38, HBA 6, HBD 1, PSA 100.83, QED 0.68
Compound (SMILES): Cl.N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2cn(CCc3ccccc3)nn2)cc1
InChIKey: LXLVDPVMZIBNFO-VROPFNGYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human purified His-tagged DPP-7 assessed as cleavage of substrate using Gly-Pro-AMC chromogenic substrate after 60 mins by fluorescence spectrophotometry
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 414.51, ALogP 2.57, HBA 6, HBD 1, PSA 100.83, QED 0.64
Compound (SMILES): Cl.N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2cn(Cc3ccncc3)nn2)cc1
InChIKey: ZRIZFELIPUUCFT-FKLPMGAJSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human purified His-tagged DPP-7 assessed as cleavage of substrate using Gly-Pro-AMC chromogenic substrate after 60 mins by fluorescence spectrophotometry
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 401.47, ALogP 1.77, HBA 7, HBD 1, PSA 113.72, QED 0.67
Compound (SMILES): Cl.N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2cn(Cc3cccs3)nn2)cc1
InChIKey: UUJXTUSWMVHQOH-QQTWVUFVSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human purified His-tagged DPP-7 assessed as cleavage of substrate using Gly-Pro-AMC chromogenic substrate after 60 mins by fluorescence spectrophotometry
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 406.52, ALogP 2.44, HBA 7, HBD 1, PSA 100.83, QED 0.68
Compound (SMILES): C[C@H]1C[C@H]2C[C@](c3cccc(O)c3)(CCN2C)C1
InChIKey: HHPPZOGBCDGYKB-NOLJZWGESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 4.92 nM (pChEMBL 8.3100004196167)
Descriptors: MW 245.37, ALogP 3.15, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): C[C@H]1C[C@H]2C[C@](c3cccc(O)c3)(CCN2CCc2ccccc2)C1
InChIKey: MCUMKKZULUPVSC-HARLFGEKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 335.49, ALogP 4.77, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CN1CC[C@]2(c3cccc(O)c3)C[C@@H](c3ccccc3)C[C@H]1C2
InChIKey: IXWCHLNQYIVTMJ-CUWPLCDZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 307.44, ALogP 4.3, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): Oc1cccc([C@@]23CCN(CCc4ccccc4)[C@@H](C[C@H](c4ccccc4)C2)C3)c1
InChIKey: NQPUYTPCPYJICR-MPYJOUPCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 4.05 nM (pChEMBL 8.390000343322754)
Descriptors: MW 397.56, ALogP 5.91, HBA 2, HBD 1, PSA 23.47, QED 0.58
Compound (SMILES): CN1CC[C@]2(c3cccc(O)c3)C[C@H]3CCCC[C@@H]3[C@H]1C2
InChIKey: OPGIPCVAIWMRGJ-FDPIWHGQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 285.43, ALogP 3.93, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): Oc1cccc([C@]23CCN(CCc4ccccc4)[C@H](C2)[C@H]2CCCC[C@@H]2C3)c1
InChIKey: YXPACWDGDILFNQ-DMKHAHDWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 375.56, ALogP 5.55, HBA 2, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): O=C1C[C@H]2C[C@](c3cccc(O)c3)(CCN2CCc2ccccc2)C1
InChIKey: DDWSTFVVYKQOPV-SIKLNZKXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 335.45, ALogP 3.7, HBA 3, HBD 1, PSA 40.54, QED 0.93
Compound (SMILES): CN1CC[C@]2(c3cccc(O)c3)C[C@H](O)C[C@@H]1C2
InChIKey: QQEDKQVWUCJYDS-BPLDGKMQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 247.34, ALogP 1.88, HBA 3, HBD 2, PSA 43.7, QED 0.8
Compound (SMILES): Oc1cccc([C@@]23CCN(CCc4ccccc4)[C@H](C[C@@H](O)C2)C3)c1
InChIKey: CLOHQVGNYJLCEO-CEMLEFRQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 337.46, ALogP 3.49, HBA 3, HBD 2, PSA 43.7, QED 0.9
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@H](O)[C@H](C)C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: HQHIVKNFSKYAOK-FGDXAMPGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOR assessed as inhibition of forskolin-stimulated cAMP accumulation after 30 mins by cell based TR-FRET assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 315.41, ALogP 1.97, HBA 4, HBD 1, PSA 41.93, QED 0.86
Compound (SMILES): C[C@@H]1C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@@H](O5)[C@H]1O
InChIKey: DSQWJPSUVUVXPZ-CHBFXNIQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOR assessed as inhibition of forskolin-stimulated cAMP accumulation after 30 mins by cell based TR-FRET assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 301.39, ALogP 1.67, HBA 4, HBD 2, PSA 52.93, QED 0.77
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@H](O)[C@H](OC)C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: VAIPMUQGZNZNFO-OBQUOYKWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOR assessed as inhibition of forskolin-stimulated cAMP accumulation after 30 mins by cell based TR-FRET assay
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 331.41, ALogP 1.35, HBA 5, HBD 1, PSA 51.16, QED 0.89
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@H](O)[C@H](O)C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: BJQNUZBUEACKKM-UVYLXKOISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at mouse MOR assessed as inhibition of forskolin-stimulated cAMP accumulation after 30 mins by cell based TR-FRET assay
Measurement: EC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 317.39, ALogP 0.7, HBA 5, HBD 2, PSA 62.16, QED 0.8
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@H](O)[C@H](F)C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: WGOVHFIMTZTQCA-UVYLXKOISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at mouse MOR assessed as inhibition of forskolin-stimulated cAMP accumulation after 30 mins by cell based TR-FRET assay
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 319.38, ALogP 1.67, HBA 4, HBD 1, PSA 41.93, QED 0.86
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@H](OC)[C@H](C)C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: OHCBAFYFTDSPLV-JWRNYFHVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR assessed as inhibition of forskolin-stimulated cAMP accumulation after 30 mins by cell based TR-FRET assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 329.44, ALogP 2.63, HBA 4, HBD 0, PSA 30.93, QED 0.83
Compound (SMILES): COc1cc(C)c2c3c1O[C@H]1[C@@H](O)[C@H](C)C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: NJMQCEQGPCHKGG-JWRNYFHVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR assessed as inhibition of forskolin-stimulated cAMP accumulation after 30 mins by cell based TR-FRET assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 329.44, ALogP 2.28, HBA 4, HBD 1, PSA 41.93, QED 0.86
Compound (SMILES): COc1cc(C)c2c3c1O[C@H]1[C@H](F)[C@H](C)C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: WPANEQFBKQNEAE-AOXJFMIHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOR assessed as inhibition of forskolin-stimulated cAMP accumulation after 30 mins by cell based TR-FRET assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 331.43, ALogP 3.26, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): Cn1cc(-c2cnc3[nH]cc(-c4cnn(Cc5cccc(F)c5)c4)c3c2)cn1
InChIKey: WXMICXPDNXUCTC-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK L1196M mutant after 30 mins by TR-FRET assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 372.41, ALogP 4.01, HBA 5, HBD 1, PSA 64.32, QED 0.52
Compound (SMILES): Cn1cc(-c2cnc3[nH]cc(-c4cnn(Cc5ccc(F)cc5)c4)c3c2)cn1
InChIKey: MGARIFYNPCFMQT-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK L1196M mutant after 30 mins by TR-FRET assay
Measurement: IC50 = 256.4 nM (pChEMBL 6.590000152587891)
Descriptors: MW 372.41, ALogP 4.01, HBA 5, HBD 1, PSA 64.32, QED 0.52
Compound (SMILES): Cn1cc(-c2cnc3[nH]cc(-c4cnn(Cc5cccc(Cl)c5)c4)c3c2)cn1
InChIKey: AODVBYYJEPEEKR-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK L1196M mutant after 30 mins by TR-FRET assay
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 388.86, ALogP 4.53, HBA 5, HBD 1, PSA 64.32, QED 0.49
Compound (SMILES): Cn1cc(-c2cnc3[nH]cc(-c4cnn(Cc5cc(F)ccc5F)c4)c3c2)cn1
InChIKey: SDWMCZUOCJDBOJ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK L1196M mutant after 30 mins by TR-FRET assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 390.4, ALogP 4.15, HBA 5, HBD 1, PSA 64.32, QED 0.5
Compound (SMILES): Cn1cc(-c2cnc3[nH]cc(-c4cnn(Cc5ccc(F)c(F)c5)c4)c3c2)cn1
InChIKey: FPQUAATUWBOAGG-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK L1196M mutant after 30 mins by TR-FRET assay
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 390.4, ALogP 4.15, HBA 5, HBD 1, PSA 64.32, QED 0.5
Compound (SMILES): c1ccc(CCc2nnc(-c3ccc4[nH]cnc4c3)s2)cc1
InChIKey: RTWPGCQKPUAQPX-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Spectrophotometric Assay: This novel assay was used to determine the kinetic parameters for most of the QC substrates. QC activity was analyzed spectrophotometrically using a continuous method, that was derived by adapting a previous discontinuous assay (Bateman, R. C. J. 1989 J Neurosci Methods 30, 23-28) utilizing glutamate dehydrogenase as auxiliary enzyme. Samples consisted of the respective QC substrate, 0.3 mM NADH, 14 mM α-Ketoglutaric acid and 30 U/ml glutamate dehydrogenase in a final volume of 250 ul. Reactions were started by addition of QC and perused by monitoring of the decrease in absorbance at 340 nm for 8-15 min.The initial velocities were evaluated and the enzymatic activity was determined from a standard curve of ammonia under assay conditions. All samples were measured at 30° C., using either the SPECTRAFluor Plus or the Sunrise (both from TECAN) reader for microplates. Kinetic data was evaluated using GraFit software.
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 306.39, ALogP 3.87, HBA 4, HBD 1, PSA 54.46, QED 0.62
Compound (SMILES): COc1ccc(CCc2nnc(-c3ccc4[nH]cnc4c3)s2)cc1OC
InChIKey: ZOUIFXFPCBTXDS-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Spectrophotometric Assay: This novel assay was used to determine the kinetic parameters for most of the QC substrates. QC activity was analyzed spectrophotometrically using a continuous method, that was derived by adapting a previous discontinuous assay (Bateman, R. C. J. 1989 J Neurosci Methods 30, 23-28) utilizing glutamate dehydrogenase as auxiliary enzyme. Samples consisted of the respective QC substrate, 0.3 mM NADH, 14 mM α-Ketoglutaric acid and 30 U/ml glutamate dehydrogenase in a final volume of 250 ul. Reactions were started by addition of QC and perused by monitoring of the decrease in absorbance at 340 nm for 8-15 min.The initial velocities were evaluated and the enzymatic activity was determined from a standard curve of ammonia under assay conditions. All samples were measured at 30° C., using either the SPECTRAFluor Plus or the Sunrise (both from TECAN) reader for microplates. Kinetic data was evaluated using GraFit software.
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 366.45, ALogP 3.88, HBA 6, HBD 1, PSA 72.92, QED 0.56
Compound (SMILES): COc1cccc(CCc2nnc(-c3ccc4[nH]cnc4c3)s2)c1OC
InChIKey: PGOIBMREWDPPGV-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Spectrophotometric Assay: This novel assay was used to determine the kinetic parameters for most of the QC substrates. QC activity was analyzed spectrophotometrically using a continuous method, that was derived by adapting a previous discontinuous assay (Bateman, R. C. J. 1989 J Neurosci Methods 30, 23-28) utilizing glutamate dehydrogenase as auxiliary enzyme. Samples consisted of the respective QC substrate, 0.3 mM NADH, 14 mM α-Ketoglutaric acid and 30 U/ml glutamate dehydrogenase in a final volume of 250 ul. Reactions were started by addition of QC and perused by monitoring of the decrease in absorbance at 340 nm for 8-15 min.The initial velocities were evaluated and the enzymatic activity was determined from a standard curve of ammonia under assay conditions. All samples were measured at 30° C., using either the SPECTRAFluor Plus or the Sunrise (both from TECAN) reader for microplates. Kinetic data was evaluated using GraFit software.
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 366.45, ALogP 3.88, HBA 6, HBD 1, PSA 72.92, QED 0.56
Compound (SMILES): c1nc2cc(-c3nnc(CCc4ccc5c(c4)OCO5)s3)ccc2[nH]1
InChIKey: PURGSYUYGRNYOZ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Spectrophotometric Assay: This novel assay was used to determine the kinetic parameters for most of the QC substrates. QC activity was analyzed spectrophotometrically using a continuous method, that was derived by adapting a previous discontinuous assay (Bateman, R. C. J. 1989 J Neurosci Methods 30, 23-28) utilizing glutamate dehydrogenase as auxiliary enzyme. Samples consisted of the respective QC substrate, 0.3 mM NADH, 14 mM α-Ketoglutaric acid and 30 U/ml glutamate dehydrogenase in a final volume of 250 ul. Reactions were started by addition of QC and perused by monitoring of the decrease in absorbance at 340 nm for 8-15 min.The initial velocities were evaluated and the enzymatic activity was determined from a standard curve of ammonia under assay conditions. All samples were measured at 30° C., using either the SPECTRAFluor Plus or the Sunrise (both from TECAN) reader for microplates. Kinetic data was evaluated using GraFit software.
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 350.4, ALogP 3.6, HBA 6, HBD 1, PSA 72.92, QED 0.61
Compound (SMILES): Fc1ccc(CCc2nnc(-c3ccc4[nH]cnc4c3)s2)c(F)c1
InChIKey: ILRZDJBOXJLREG-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Spectrophotometric Assay: This novel assay was used to determine the kinetic parameters for most of the QC substrates. QC activity was analyzed spectrophotometrically using a continuous method, that was derived by adapting a previous discontinuous assay (Bateman, R. C. J. 1989 J Neurosci Methods 30, 23-28) utilizing glutamate dehydrogenase as auxiliary enzyme. Samples consisted of the respective QC substrate, 0.3 mM NADH, 14 mM α-Ketoglutaric acid and 30 U/ml glutamate dehydrogenase in a final volume of 250 ul. Reactions were started by addition of QC and perused by monitoring of the decrease in absorbance at 340 nm for 8-15 min.The initial velocities were evaluated and the enzymatic activity was determined from a standard curve of ammonia under assay conditions. All samples were measured at 30° C., using either the SPECTRAFluor Plus or the Sunrise (both from TECAN) reader for microplates. Kinetic data was evaluated using GraFit software.
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 342.37, ALogP 4.14, HBA 4, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): COc1ccc(SCc2nnc(-c3ccc4[nH]cnc4c3)s2)cc1OC
InChIKey: ZONFSXMNDBXNOQ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Spectrophotometric Assay: This novel assay was used to determine the kinetic parameters for most of the QC substrates. QC activity was analyzed spectrophotometrically using a continuous method, that was derived by adapting a previous discontinuous assay (Bateman, R. C. J. 1989 J Neurosci Methods 30, 23-28) utilizing glutamate dehydrogenase as auxiliary enzyme. Samples consisted of the respective QC substrate, 0.3 mM NADH, 14 mM α-Ketoglutaric acid and 30 U/ml glutamate dehydrogenase in a final volume of 250 ul. Reactions were started by addition of QC and perused by monitoring of the decrease in absorbance at 340 nm for 8-15 min.The initial velocities were evaluated and the enzymatic activity was determined from a standard curve of ammonia under assay conditions. All samples were measured at 30° C., using either the SPECTRAFluor Plus or the Sunrise (both from TECAN) reader for microplates. Kinetic data was evaluated using GraFit software.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 384.49, ALogP 4.39, HBA 7, HBD 1, PSA 72.92, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)Cc2nnc(-c3ccc4[nH]cnc4c3)s2)cc1OC
InChIKey: GEDBSTPYAKXKIP-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Spectrophotometric Assay: This novel assay was used to determine the kinetic parameters for most of the QC substrates. QC activity was analyzed spectrophotometrically using a continuous method, that was derived by adapting a previous discontinuous assay (Bateman, R. C. J. 1989 J Neurosci Methods 30, 23-28) utilizing glutamate dehydrogenase as auxiliary enzyme. Samples consisted of the respective QC substrate, 0.3 mM NADH, 14 mM α-Ketoglutaric acid and 30 U/ml glutamate dehydrogenase in a final volume of 250 ul. Reactions were started by addition of QC and perused by monitoring of the decrease in absorbance at 340 nm for 8-15 min.The initial velocities were evaluated and the enzymatic activity was determined from a standard curve of ammonia under assay conditions. All samples were measured at 30° C., using either the SPECTRAFluor Plus or the Sunrise (both from TECAN) reader for microplates. Kinetic data was evaluated using GraFit software.
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 416.48, ALogP 3.07, HBA 8, HBD 1, PSA 107.06, QED 0.51
Compound (SMILES): c1ccc(CCn2cc(-c3ccc4[nH]cnc4c3)nn2)cc1
InChIKey: LSZPAASTOYLCQH-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Spectrophotometric Assay: This novel assay was used to determine the kinetic parameters for most of the QC substrates. QC activity was analyzed spectrophotometrically using a continuous method, that was derived by adapting a previous discontinuous assay (Bateman, R. C. J. 1989 J Neurosci Methods 30, 23-28) utilizing glutamate dehydrogenase as auxiliary enzyme. Samples consisted of the respective QC substrate, 0.3 mM NADH, 14 mM α-Ketoglutaric acid and 30 U/ml glutamate dehydrogenase in a final volume of 250 ul. Reactions were started by addition of QC and perused by monitoring of the decrease in absorbance at 340 nm for 8-15 min.The initial velocities were evaluated and the enzymatic activity was determined from a standard curve of ammonia under assay conditions. All samples were measured at 30° C., using either the SPECTRAFluor Plus or the Sunrise (both from TECAN) reader for microplates. Kinetic data was evaluated using GraFit software.
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 289.34, ALogP 3.06, HBA 4, HBD 1, PSA 59.39, QED 0.63
Compound (SMILES): COc1ccc(CCn2cc(-c3ccc4[nH]cnc4c3)nn2)cc1
InChIKey: IUAIHDZVYOYFBY-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Spectrophotometric Assay: This novel assay was used to determine the kinetic parameters for most of the QC substrates. QC activity was analyzed spectrophotometrically using a continuous method, that was derived by adapting a previous discontinuous assay (Bateman, R. C. J. 1989 J Neurosci Methods 30, 23-28) utilizing glutamate dehydrogenase as auxiliary enzyme. Samples consisted of the respective QC substrate, 0.3 mM NADH, 14 mM α-Ketoglutaric acid and 30 U/ml glutamate dehydrogenase in a final volume of 250 ul. Reactions were started by addition of QC and perused by monitoring of the decrease in absorbance at 340 nm for 8-15 min.The initial velocities were evaluated and the enzymatic activity was determined from a standard curve of ammonia under assay conditions. All samples were measured at 30° C., using either the SPECTRAFluor Plus or the Sunrise (both from TECAN) reader for microplates. Kinetic data was evaluated using GraFit software.
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 319.37, ALogP 3.07, HBA 5, HBD 1, PSA 68.62, QED 0.61
Compound (SMILES): COc1cccc(CCn2cc(-c3ccc4[nH]cnc4c3)nn2)c1
InChIKey: MLNDVJZTLSHMBU-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Spectrophotometric Assay: This novel assay was used to determine the kinetic parameters for most of the QC substrates. QC activity was analyzed spectrophotometrically using a continuous method, that was derived by adapting a previous discontinuous assay (Bateman, R. C. J. 1989 J Neurosci Methods 30, 23-28) utilizing glutamate dehydrogenase as auxiliary enzyme. Samples consisted of the respective QC substrate, 0.3 mM NADH, 14 mM α-Ketoglutaric acid and 30 U/ml glutamate dehydrogenase in a final volume of 250 ul. Reactions were started by addition of QC and perused by monitoring of the decrease in absorbance at 340 nm for 8-15 min.The initial velocities were evaluated and the enzymatic activity was determined from a standard curve of ammonia under assay conditions. All samples were measured at 30° C., using either the SPECTRAFluor Plus or the Sunrise (both from TECAN) reader for microplates. Kinetic data was evaluated using GraFit software.
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 319.37, ALogP 3.07, HBA 5, HBD 1, PSA 68.62, QED 0.61
Compound (SMILES): COc1ccc(CCn2cc(-c3ccc4[nH]cnc4c3)nn2)cc1OC
InChIKey: WUSACXJBMWPPPL-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Spectrophotometric Assay: This novel assay was used to determine the kinetic parameters for most of the QC substrates. QC activity was analyzed spectrophotometrically using a continuous method, that was derived by adapting a previous discontinuous assay (Bateman, R. C. J. 1989 J Neurosci Methods 30, 23-28) utilizing glutamate dehydrogenase as auxiliary enzyme. Samples consisted of the respective QC substrate, 0.3 mM NADH, 14 mM α-Ketoglutaric acid and 30 U/ml glutamate dehydrogenase in a final volume of 250 ul. Reactions were started by addition of QC and perused by monitoring of the decrease in absorbance at 340 nm for 8-15 min.The initial velocities were evaluated and the enzymatic activity was determined from a standard curve of ammonia under assay conditions. All samples were measured at 30° C., using either the SPECTRAFluor Plus or the Sunrise (both from TECAN) reader for microplates. Kinetic data was evaluated using GraFit software.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 349.39, ALogP 3.08, HBA 6, HBD 1, PSA 77.85, QED 0.58
Compound (SMILES): c1ccc2cc(CSc3nnc(-c4ccc5[nH]cnc5c4)o3)ccc2c1
InChIKey: PMHJKCKTMDELON-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Fluorometric Assay: All measurements were performed with a BioAssay Reader HTS-7000Plus for microplates (Perkin Elmer) at 30 C. QC activity was evaluated fluorometrically using H-Gln-beta NA. The samples consisted of 0.2 mM fluorogenic substrate, 0.25 U pyroglutamyl aminopeptidase (Unizyme, Horsholm, Denmark) in 0.2 M Tris/HCl, pH 8.0 containing 20 mM EDTA and an appropriately diluted aliquot of QC in a final volume of 250 ul. Excitation/emission wavelengths were 320/410 nm. The assay reactions were initiated by addition of glutaminyl cyclase. QC activity was determined from a standard curve of beta -naphthylamine under assay conditions. One unit is defined as the amount of QC catalyzing the formation of 1 umol pGlu-beta NA from H-Gln-beta NA per minute under the described conditions.In a second fluorometric assay, QC was activity determined using H-Gln-AMC as substrate. Reactions were carried out at 30 C. utilizing the NOVOStar reader for microplates (BMG labtechnologies).
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 358.43, ALogP 5.06, HBA 5, HBD 1, PSA 67.6, QED 0.45
Compound (SMILES): Cc1ccc(Nc2nc(C(=O)N3CCCC(C)C3C)cs2)cc1
InChIKey: YKFSMOUFOXUQLG-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of CaV1.2 channel (unknown origin) by patch express-based electrophysiology assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 329.47, ALogP 4.46, HBA 4, HBD 1, PSA 45.23, QED 0.9
Compound (SMILES): CC1CCCN(C(=O)c2nc(Nc3cc4c(cc3F)OCO4)sc2Cl)C1C
InChIKey: GGKQWFQQUMWVOB-UHFFFAOYSA-N
Target: Short transient receptor potential channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13507
Assay: Antagonist activity at TRPC3 (unknown origin) assessed as inhibition of channel activity
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 411.89, ALogP 4.67, HBA 6, HBD 1, PSA 63.69, QED 0.79
Compound (SMILES): Cc1sc(Nc2ccc(Cl)cc2F)nc1C(=O)N1CCC[C@H](C)[C@@H]1C
InChIKey: ODUIXUGXPFKQLG-QWRGUYRKSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of NaV1.5 channel (unknown origin) by patch express-based electrophysiology assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 381.9, ALogP 5.25, HBA 4, HBD 1, PSA 45.23, QED 0.79
Compound (SMILES): CC1CCC(C(C)C)C(OCC(=O)N2CCC(CCCC3CCN(c4ccc(C(=O)N5CCCC5C(N)=O)cc4)CC3)CC2)C1
InChIKey: ULVLGXQAAXYZAX-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Activation of C-terminal FLAG-tagged human recombinant autotaxin using paranitrophenyl thymidine monophosphate as substrate measured every 2 mins by FRET assay
Measurement: EC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 622.9, ALogP 5.88, HBA 5, HBD 1, PSA 96.18, QED 0.33
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)N2CCC(CCCC3CCN(c4ccc(C(=O)NC(C(N)=O)C(C)O)cn4)CC3)CC2)cc1
InChIKey: QERGZKCOSZINMH-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of C-terminal FLAG-tagged human recombinant autotaxin using synthetic substrate FS-3 measured every 2 mins by FRET assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 619.85, ALogP 4.67, HBA 6, HBD 3, PSA 128.86, QED 0.3
Compound (SMILES): CC(O)C(NC(=O)c1ccc(N2CCC(CCCC3CCN(C(=O)Cc4ccc(-c5ccccc5)cc4)CC3)CC2)nc1)C(N)=O
InChIKey: VWWKCCKKPVCFSR-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of C-terminal FLAG-tagged human recombinant autotaxin using synthetic substrate FS-3 measured every 2 mins by FRET assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 625.81, ALogP 4.58, HBA 6, HBD 3, PSA 128.86, QED 0.27
Compound (SMILES): CC(=O)Nc1cn2cc(-c3cnc(N)c(C(F)(F)F)c3)ccc2n1
InChIKey: TVUPSIBSWDXJGQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 335.29, ALogP 2.96, HBA 5, HBD 2, PSA 85.31, QED 0.75
Compound (SMILES): COC(=O)c1ccc2nc(NC(C)=O)sc2c1
InChIKey: SJYCCQFFJCNNSS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using 1alpha-phosphotidylinositol by luminescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 250.28, ALogP 2.04, HBA 5, HBD 1, PSA 68.29, QED 0.83
Compound (SMILES): Cc1cc(N)nc(COc2cccc(OCCCN)c2)c1
InChIKey: USONDHXIUNXLQT-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition Assay: NOS inhibition assays of representative compounds 1-21 were undertaken, and the results are summarized in Table 1, below. All NOS isoforms were expressed and purified as described in U.S. Pat. No. 7,470,790 and the literature references cited therein, each of which is incorporated herein by reference in its entirety. Nitric oxide formation from NOS was monitored using literature techniques. Again, reference is made to the aforementioned '790 patent and the references cited therein. (See, e.g., Hevel, J. M.; Marietta, M. A. Nitric Oxide Synthase Assays. Methods Enzymol. 1994, 133, 250-258).
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 287.36, ALogP 2.28, HBA 5, HBD 2, PSA 83.39, QED 0.76
Compound (SMILES): Cc1cc(N)nc(COc2cccc(OCc3ccncc3)c2)c1
InChIKey: GSHNOGYRFZEDNR-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition Assay: NOS inhibition assays of representative compounds 1-21 were undertaken, and the results are summarized in Table 1, below. All NOS isoforms were expressed and purified as described in U.S. Pat. No. 7,470,790 and the literature references cited therein, each of which is incorporated herein by reference in its entirety. Nitric oxide formation from NOS was monitored using literature techniques. Again, reference is made to the aforementioned '790 patent and the references cited therein. (See, e.g., Hevel, J. M.; Marietta, M. A. Nitric Oxide Synthase Assays. Methods Enzymol. 1994, 133, 250-258).
Measurement: Ki = 616 nM (pChEMBL 6.210000038146973)
Descriptors: MW 321.38, ALogP 3.53, HBA 5, HBD 1, PSA 70.26, QED 0.75
Compound (SMILES): Cc1cc(N)nc(COc2cccc(OCC3CCNCC3)c2)c1
InChIKey: PXVODVINMZHSGT-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition Assay: NOS inhibition assays of representative compounds 1-21 were undertaken, and the results are summarized in Table 1, below. All NOS isoforms were expressed and purified as described in U.S. Pat. No. 7,470,790 and the literature references cited therein, each of which is incorporated herein by reference in its entirety. Nitric oxide formation from NOS was monitored using literature techniques. Again, reference is made to the aforementioned '790 patent and the references cited therein. (See, e.g., Hevel, J. M.; Marietta, M. A. Nitric Oxide Synthase Assays. Methods Enzymol. 1994, 133, 250-258).
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 327.43, ALogP 2.93, HBA 5, HBD 2, PSA 69.4, QED 0.85
Compound (SMILES): Cc1cc(N)nc(COc2cccc(CNCCc3cccc(F)c3)c2)c1
InChIKey: DDZKIKXHCIUETL-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition Assay: NOS inhibition assays of representative compounds 1-21 were undertaken, and the results are summarized in Table 1, below. All NOS isoforms were expressed and purified as described in U.S. Pat. No. 7,470,790 and the literature references cited therein, each of which is incorporated herein by reference in its entirety. Nitric oxide formation from NOS was monitored using literature techniques. Again, reference is made to the aforementioned '790 patent and the references cited therein. (See, e.g., Hevel, J. M.; Marietta, M. A. Nitric Oxide Synthase Assays. Methods Enzymol. 1994, 133, 250-258).
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 365.45, ALogP 4.02, HBA 4, HBD 2, PSA 60.17, QED 0.59
Compound (SMILES): Cc1cc(N)nc(COc2cncc(CNCCc3cccc(F)c3)c2)c1
InChIKey: IGLNPZZNPBQOMM-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition Assay: NOS inhibition assays of representative compounds 1-21 were undertaken, and the results are summarized in Table 1, below. All NOS isoforms were expressed and purified as described in U.S. Pat. No. 7,470,790 and the literature references cited therein, each of which is incorporated herein by reference in its entirety. Nitric oxide formation from NOS was monitored using literature techniques. Again, reference is made to the aforementioned '790 patent and the references cited therein. (See, e.g., Hevel, J. M.; Marietta, M. A. Nitric Oxide Synthase Assays. Methods Enzymol. 1994, 133, 250-258).
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 366.44, ALogP 3.42, HBA 5, HBD 2, PSA 73.06, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1
InChIKey: GNOITBWORAUPOH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 10 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 562 nM (pChEMBL 6.25)
Descriptors: MW 468.15, ALogP 3.79, HBA 4, HBD 1, PSA 97.54, QED 0.42
Compound (SMILES): c1ccc(OCCCCn2ccnc2)cc1
InChIKey: ODRFKWKSNLBXIO-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of Sprague-Dawley rat brain microsome HO-2 preincubated for 10 mins followed by beta-NADPH addition and measured after 15 mins by gas chromatography
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 216.28, ALogP 2.74, HBA 3, HBD 0, PSA 27.05, QED 0.69
Compound (SMILES): CN1CCN(c2ccc(Nc3nc4cccc(-c5cccc(S(C)(=O)=O)c5)n4n3)cc2)CC1
InChIKey: XEFMGFQXNLZBQW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 462.58, ALogP 3.3, HBA 8, HBD 1, PSA 82.84, QED 0.49
Compound (SMILES): CN1CCN(c2ccc(Nc3nc4cccc(-c5ccc(S(C)(=O)=O)cc5)n4n3)cc2)CC1
InChIKey: HMUQEJJWSZHJAA-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 421.2 nM (pChEMBL 6.380000114440918)
Descriptors: MW 462.58, ALogP 3.3, HBA 8, HBD 1, PSA 82.84, QED 0.49
Compound (SMILES): Cc1noc(C[C@H]2CC[C@H](c3ccc(N4CCOc5ncnc(N)c5C4=O)cc3)CC2)n1
InChIKey: YHEFHAAZUQQTLM-WKILWMFISA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT-1-mediated triglyceride synthesis in human HT-29 cells using [3H]-glycerol as substrate incubated for 1 hr prior to substrate addition measured after 5 hrs by scintillation counting analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 434.5, ALogP 3.31, HBA 8, HBD 1, PSA 120.26, QED 0.66
Compound (SMILES): CN[C@@H](CC(C)C)C(=O)N[C@H]1CC[C@@H]2CN(c3ccc(C(F)(F)F)cc3)C[C@@H]21
InChIKey: JYBFTQONFCVPEW-FCLVOEFKSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type Cav2.2 channel (unknown origin) by FLIPR assay
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 397.49, ALogP 3.67, HBA 3, HBD 2, PSA 44.37, QED 0.77
Compound (SMILES): CC(C)N[C@@H](CC(C)(C)C)C(=O)N[C@H]1CC[C@@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@@H]21
InChIKey: VFERXZCIWTVZIB-SEVLPDGMSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type Cav2.2 channel (unknown origin) by FLIPR assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 503.63, ALogP 4.02, HBA 4, HBD 2, PSA 78.51, QED 0.59
Compound (SMILES): CC(=O)Oc1ccc(/C=C/C(=O)NC[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1OC(C)=O
InChIKey: ORWGLTVVJUYBTM-OEAFFKCNSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal maltase using maltose as substrate assessed as D-glucose release from substrate preincubated for 15 mins measured after 60 mins
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 439.42, ALogP -1.49, HBA 10, HBD 5, PSA 171.85, QED 0.19
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1O)Nc1ccncc1
InChIKey: KYHXKWDXJRGIMV-OVCLIPMQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 58250 nM (pChEMBL 4.239999771118164)
Descriptors: MW 272.26, ALogP 1.65, HBA 5, HBD 4, PSA 106.84, QED 0.5
Compound (SMILES): O=C(NN=C(c1ccccc1)c1ccccc1)Nc1ccncc1
InChIKey: GYGIBXHJGSWTKF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 18460 nM (pChEMBL 4.730000019073486)
Descriptors: MW 316.36, ALogP 3.66, HBA 3, HBD 2, PSA 66.38, QED 0.57
Compound (SMILES): C/C(=N\NC(=O)Nc1ccncc1)c1ccc(O)cc1
InChIKey: KODLYXQOPZUKPJ-LICLKQGHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 270.29, ALogP 2.33, HBA 4, HBD 3, PSA 86.61, QED 0.59
Compound (SMILES): COc1cc2c3c(c1OC)-c1ccccc1CC3N(C)CC2
InChIKey: ORJVQPIHKOARKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inverse agonist activity at 5-HT7 (unknown origin)
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 295.38, ALogP 3.46, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): CN1CCc2cc(O)c(O)c3c2C1Cc1ccccc1-3
InChIKey: SYKWSIUDXOQIDR-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]-SCH23390 from D1 receptor of Wistar rat striatal membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 267.33, ALogP 2.85, HBA 3, HBD 2, PSA 43.7, QED 0.72