lovingscience/chembl-v37-raw-activities huggingface dataset:
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human purified His-tagged DPP-8 assessed as cleavage of substrate using Gly-Pro-AMC chromogenic substrate after 60 mins by fluorescence spectrophotometry
Measurement: IC50 = 320 nM (pChEMBL 6.5)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human purified His-tagged DPP-8 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 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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human purified His-tagged DPP-8 assessed as cleavage of substrate using Gly-Pro-AMC chromogenic substrate after 60 mins by fluorescence spectrophotometry
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human purified His-tagged DPP-8 assessed as cleavage of substrate using Gly-Pro-AMC chromogenic substrate after 60 mins by fluorescence spectrophotometry
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human purified His-tagged DPP-8 assessed as cleavage of substrate using Gly-Pro-AMC chromogenic substrate after 60 mins by fluorescence spectrophotometry
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human purified His-tagged DPP-8 assessed as cleavage of substrate using Gly-Pro-AMC chromogenic substrate after 60 mins by fluorescence spectrophotometry
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human purified His-tagged DPP-8 assessed as cleavage of substrate using Gly-Pro-AMC chromogenic substrate after 60 mins by fluorescence spectrophotometry
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human purified His-tagged DPP-8 assessed as cleavage of substrate using Gly-Pro-AMC chromogenic substrate after 60 mins by fluorescence spectrophotometry
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human purified His-tagged DPP-8 assessed as cleavage of substrate using Gly-Pro-AMC chromogenic substrate after 60 mins by fluorescence spectrophotometry
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human purified His-tagged DPP-8 assessed as cleavage of substrate using Gly-Pro-AMC chromogenic substrate after 60 mins by fluorescence spectrophotometry
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human purified His-tagged DPP-8 assessed as cleavage of substrate using Gly-Pro-AMC chromogenic substrate after 60 mins by fluorescence spectrophotometry
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human purified His-tagged DPP-8 assessed as cleavage of substrate using Gly-Pro-AMC chromogenic substrate after 60 mins by fluorescence spectrophotometry
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
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: 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 = 302 nM (pChEMBL 6.519999980926514)
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: 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 = 91 nM (pChEMBL 7.039999961853027)
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: 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 = 136 nM (pChEMBL 6.869999885559082)
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: 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 = 52 nM (pChEMBL 7.28000020980835)
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: 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 = 22 nM (pChEMBL 7.659999847412109)
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: 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 = 82 nM (pChEMBL 7.090000152587891)
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: 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 = 198 nM (pChEMBL 6.699999809265137)
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: 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 = 1229 nM (pChEMBL 5.909999847412109)
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: 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 = 135 nM (pChEMBL 6.869999885559082)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR assessed as inhibition of forskolin-stimulated cAMP accumulation after 30 mins by cell based TR-FRET assay
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR assessed as inhibition of forskolin-stimulated cAMP accumulation after 30 mins by cell based TR-FRET assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
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: 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 = 16000 nM (pChEMBL 4.800000190734863)
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), 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 = 16000 nM (pChEMBL 4.800000190734863)
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), 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 = 40000 nM (pChEMBL 4.400000095367432)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR assessed as inhibition of forskolin-stimulated cAMP accumulation after 30 mins by cell based TR-FRET assay
Measurement: EC50 = 32000 nM (pChEMBL 4.5)
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: 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 = 16000 nM (pChEMBL 4.800000190734863)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR 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 331.43, ALogP 3.26, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): Cc1nn(Cc2cccc(F)c2)cc1-c1c[nH]c2ncc(-c3cnn(C)c3)cc12
InChIKey: FADONZKXBUVWLH-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human recombinant ALK after 30 mins by TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 386.43, ALogP 4.32, HBA 5, HBD 1, PSA 64.32, QED 0.5
Compound (SMILES): Cc1nn(Cc2cccc(F)c2)c(C)c1-c1c[nH]c2ncc(-c3cnn(C)c3)cc12
InChIKey: JJYRLIVLBDHFEU-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human recombinant ALK after 30 mins by TR-FRET assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 400.46, ALogP 4.63, HBA 5, HBD 1, PSA 64.32, QED 0.48
Compound (SMILES): Cc1nn(Cc2cc(F)ccc2F)c(C)c1-c1c[nH]c2ncc(-c3cnn(C)c3)cc12
InChIKey: LRWNZUVVRSBHQU-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human recombinant ALK after 30 mins by TR-FRET assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 418.45, ALogP 4.77, HBA 5, HBD 1, PSA 64.32, QED 0.46
Compound (SMILES): Cc1nn(Cc2cc(F)cc(F)c2)c(C)c1-c1c[nH]c2ncc(-c3cnn(C)c3)cc12
InChIKey: PGSYBTKGCJXUAV-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human recombinant ALK after 30 mins by TR-FRET assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 418.45, ALogP 4.77, HBA 5, HBD 1, PSA 64.32, QED 0.46
Compound (SMILES): Cn1cc(-c2cnc3[nH]cc(-c4cnn(Cc5ccccc5)c4)c3c2)cn1
InChIKey: HCWGKZMWRCORGX-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human recombinant ALK after 30 mins by TR-FRET assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 354.42, ALogP 3.88, HBA 5, HBD 1, PSA 64.32, QED 0.53
Compound (SMILES): Cn1cc(-c2cnc3[nH]cc(-c4cnn(Cc5ccccc5F)c4)c3c2)cn1
InChIKey: XUQBNEPFDRSOCA-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human recombinant ALK after 30 mins by TR-FRET assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
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(F)c5)c4)c3c2)cn1
InChIKey: WXMICXPDNXUCTC-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK in human KARPAS299 cells assessed as phosphorylated ALK level after 6 hrs by Western blotting analysis
Measurement: IC50 = 219.5 nM (pChEMBL 6.659999847412109)
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 ALK in human KARPAS299 cells assessed as phosphorylated ALK level after 6 hrs by Western blotting analysis
Measurement: IC50 = 3914 nM (pChEMBL 5.409999847412109)
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 ALK in human KARPAS299 cells assessed as phosphorylated ALK level after 6 hrs by Western blotting analysis
Measurement: IC50 = 3121 nM (pChEMBL 5.510000228881836)
Descriptors: MW 388.86, ALogP 4.53, HBA 5, HBD 1, PSA 64.32, QED 0.49
Compound (SMILES): Cn1cc(-c2cnc3[nH]cc(-c4cnn(Cc5cccc(C#N)c5)c4)c3c2)cn1
InChIKey: NAKSXXPCEJGLLQ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human recombinant ALK after 30 mins by TR-FRET assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 379.43, ALogP 3.75, HBA 6, HBD 1, PSA 88.11, QED 0.52
Compound (SMILES): Cn1cc(-c2cnc3[nH]cc(-c4cnn(Cc5cccc(C(F)(F)F)c5)c4)c3c2)cn1
InChIKey: WIWKHKMJZYIJLG-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human recombinant ALK after 30 mins by TR-FRET assay
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 422.41, ALogP 4.89, HBA 5, HBD 1, PSA 64.32, QED 0.45
Compound (SMILES): Cn1cc(-c2cnc3[nH]cc(-c4cnn(Cc5cccc(C(=O)O)c5)c4)c3c2)cn1
InChIKey: LKQKEJPUPWXICV-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human recombinant ALK after 30 mins by TR-FRET assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 398.43, ALogP 3.57, HBA 6, HBD 2, PSA 101.62, QED 0.47
Compound (SMILES): Cn1cc(-c2cnc3[nH]cc(-c4cnn(Cc5cccc(O)c5)c4)c3c2)cn1
InChIKey: KNRKBZCJMLVHPB-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human recombinant ALK after 30 mins by TR-FRET assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 370.42, ALogP 3.58, HBA 6, HBD 2, PSA 84.55, QED 0.51
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 ALK in human KARPAS299 cells assessed as phosphorylated ALK level after 6 hrs by Western blotting analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
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 ALK in human KARPAS299 cells assessed as phosphorylated ALK level after 6 hrs by Western blotting analysis
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 390.4, ALogP 4.15, HBA 5, HBD 1, PSA 64.32, QED 0.5
Compound (SMILES): Cn1cc(-c2cnc3[nH]cc(-c4cnn(Cc5cc(F)cc(F)c5)c4)c3c2)cn1
InChIKey: ATZJNUYRMAFPBF-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human recombinant ALK after 30 mins by TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 390.4, ALogP 4.15, HBA 5, HBD 1, PSA 64.32, QED 0.5
Compound (SMILES): c1ccc(CCc2nc(-c3ccc4[nH]cnc4c3)no2)cc1
InChIKey: WGYFOLROORCANR-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 290.33, ALogP 3.4, HBA 4, HBD 1, PSA 67.6, QED 0.63
Compound (SMILES): c1ccc(CCc2nnc(-c3ccc4[nH]cnc4c3)[nH]2)cc1
InChIKey: PZKHNALVCQQUDG-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: IC50 = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 289.34, ALogP 3.13, HBA 3, HBD 2, PSA 70.25, QED 0.61
Compound (SMILES): c1ccc(CCc2cnc(-c3ccc4[nH]cnc4c3)s2)cc1
InChIKey: PTNJOPIMXYSYOQ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: IC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 305.41, ALogP 4.47, HBA 3, HBD 1, PSA 41.57, QED 0.6
Compound (SMILES): c1nc2cc(-c3nnc(CCc4ccc5c(c4)OCO5)o3)ccc2[nH]1
InChIKey: AEGRFYUMJDULKE-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 334.34, ALogP 3.13, HBA 6, HBD 1, PSA 86.06, QED 0.62
Compound (SMILES): Fc1ccc(CCc2nnc(-c3ccc4[nH]cnc4c3)o2)c(F)c1
InChIKey: QJNFIVBBKIQWKQ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: IC50 = 4480 nM (pChEMBL 5.349999904632568)
Descriptors: MW 326.31, ALogP 3.68, HBA 4, HBD 1, PSA 67.6, QED 0.62
Compound (SMILES): FC(F)(F)c1ccc(CCc2nnc(-c3ccc4[nH]cnc4c3)o2)cc1
InChIKey: BOHJCIUHLYRUMM-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 358.32, ALogP 4.42, HBA 4, HBD 1, PSA 67.6, QED 0.59
Compound (SMILES): c1ccc(CCc2nnc(-c3ccc4[nH]cnc4c3)s2)cc1
InChIKey: RTWPGCQKPUAQPX-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 366.45, ALogP 3.88, HBA 6, HBD 1, PSA 72.92, QED 0.56
Compound (SMILES): COc1ccc(CCc2nnc(-c3ccc4[nH]cnc4c3)s2)c(OC)c1
InChIKey: SXILLCHHGXYXGH-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: Ki = 645 nM (pChEMBL 6.190000057220459)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: Ki = 536 nM (pChEMBL 6.269999980926514)
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: Inhibition of gQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: Ki = 211 nM (pChEMBL 6.679999828338623)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 349.39, ALogP 3.08, HBA 6, HBD 1, PSA 77.85, QED 0.58
Compound (SMILES): CSc1nnc(-c2ccc3[nH]cnc3c2)o1
InChIKey: JQJBZGYRDZXPJI-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: IC50 = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 232.27, ALogP 2.33, HBA 5, HBD 1, PSA 67.6, QED 0.69
Compound (SMILES): CCSc1nnc(-c2ccc3[nH]cnc3c2)o1
InChIKey: QFCSGTKJHJMJDR-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 246.29, ALogP 2.72, HBA 5, HBD 1, PSA 67.6, QED 0.72
Compound (SMILES): C=CCSc1nnc(-c2ccc3[nH]cnc3c2)o1
InChIKey: XVIDYGSAQLUXTC-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: IC50 = 7230 nM (pChEMBL 5.139999866485596)
Descriptors: MW 258.31, ALogP 2.89, HBA 5, HBD 1, PSA 67.6, QED 0.58
Compound (SMILES): c1ccc(CSc2nnc(-c3ccc4[nH]cnc4c3)o2)cc1
InChIKey: KENKFSUYPQBEGQ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: IC50 = 4240 nM (pChEMBL 5.369999885559082)
Descriptors: MW 308.37, ALogP 3.91, HBA 5, HBD 1, PSA 67.6, 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: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: IC50 = 8670 nM (pChEMBL 5.059999942779541)
Descriptors: MW 358.43, ALogP 5.06, HBA 5, HBD 1, PSA 67.6, QED 0.45
Compound (SMILES): c1ccc(CCSc2nnc(-c3ccc4[nH]cnc4c3)o2)cc1
InChIKey: XKHHGJASCKGZHE-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: IC50 = 7260 nM (pChEMBL 5.139999866485596)
Descriptors: MW 322.39, ALogP 3.95, HBA 5, HBD 1, PSA 67.6, QED 0.56
Compound (SMILES): c1ccc(CCCSc2nnc(-c3ccc4[nH]cnc4c3)o2)cc1
InChIKey: PLZCJCOQBAAQPL-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: IC50 = 7560 nM (pChEMBL 5.119999885559082)
Descriptors: MW 336.42, ALogP 4.34, HBA 5, HBD 1, PSA 67.6, QED 0.42
Compound (SMILES): c1ccc(CNc2nnc(-c3ccc4[nH]cnc4c3)o2)cc1
InChIKey: NQCVSGHINWXZTR-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: IC50 = 28130 nM (pChEMBL 4.550000190734863)
Descriptors: MW 291.31, ALogP 3.23, HBA 5, HBD 2, PSA 79.63, QED 0.6
Compound (SMILES): c1ccc(CCc2nnc(-c3ccc4[nH]cnc4c3)o2)cc1
InChIKey: RWUTUVLHSOYRBG-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: IC50 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 290.33, ALogP 3.4, HBA 4, HBD 1, PSA 67.6, QED 0.63
Compound (SMILES): c1ccc(OCc2nnc(-c3ccc4[nH]cnc4c3)o2)cc1
InChIKey: LTNDWHDFNBSQHT-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: IC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 292.3, ALogP 3.19, HBA 5, HBD 1, PSA 76.83, QED 0.62
Compound (SMILES): c1ccc(SCc2nnc(-c3ccc4[nH]cnc4c3)o2)cc1
InChIKey: PNGMEQKENMASHD-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 308.37, ALogP 3.91, HBA 5, HBD 1, PSA 67.6, QED 0.58
Compound (SMILES): O=S(=O)(Cc1nnc(-c2ccc3[nH]cnc3c2)o1)c1ccccc1
InChIKey: UPDRYRAYBYUUKL-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 340.36, ALogP 2.59, HBA 6, HBD 1, PSA 101.74, QED 0.61
Compound (SMILES): COc1ccc(CCc2nnc(-c3ccc4[nH]cnc4c3)o2)cc1OC
InChIKey: LRSHECROBZSRBX-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 350.38, ALogP 3.42, HBA 6, HBD 1, PSA 86.06, QED 0.57
Compound (SMILES): COc1ccc(CCc2nnc(-c3ccc4[nH]cnc4c3)o2)c(OC)c1
InChIKey: GKYUYHRPWWLTDD-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 350.38, ALogP 3.42, HBA 6, HBD 1, PSA 86.06, QED 0.57
Compound (SMILES): COc1cccc(CCc2nnc(-c3ccc4[nH]cnc4c3)o2)c1OC
InChIKey: HOETUZCVUFCUGK-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 350.38, ALogP 3.42, HBA 6, HBD 1, PSA 86.06, QED 0.57
Compound (SMILES): COc1ccc(Nc2nc(C(=O)N3CCC(c4ccccc4)CC3)cs2)cc1
InChIKey: ZKXRYBQRAAUEOI-UHFFFAOYSA-N
Target: Short transient receptor potential channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13507
Assay: Inhibition of human recombinant TRPC3 expressed in HEK293-MSRII cells assessed as carbachol-stimulated Ca2+/Na+ influx after 10 mins by FLIPR assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 393.51, ALogP 4.92, HBA 5, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): Cc1ccc(Nc2nc(C(=O)N3CCC(C4CCCCC4)CC3)cs2)cc1
InChIKey: ZOURVSHPIPDTAT-UHFFFAOYSA-N
Target: Short transient receptor potential channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13507
Assay: Inhibition of human recombinant TRPC3 expressed in HEK293-MSRII cells assessed as carbachol-stimulated Ca2+/Na+ influx after 10 mins by FLIPR assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 383.56, ALogP 5.63, HBA 4, HBD 1, PSA 45.23, QED 0.74
Compound (SMILES): Cc1ccc(Nc2nc(C(=O)N3CCCC(C)C3C)cs2)cc1
InChIKey: YKFSMOUFOXUQLG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by patch express-based electrophysiology assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 329.47, ALogP 4.46, HBA 4, HBD 1, PSA 45.23, QED 0.9
Compound (SMILES): CC1CCCN(C(=O)c2csc(Nc3ccc4c(c3)OCO4)n2)C1C
InChIKey: OIKKWZUQICZOOT-UHFFFAOYSA-N
Target: Short transient receptor potential channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13507
Assay: Inhibition of human recombinant TRPC3 expressed in HEK293-MSRII cells assessed as carbachol-stimulated Ca2+/Na+ influx after 10 mins by FLIPR assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 359.45, ALogP 3.88, HBA 6, HBD 1, PSA 63.69, QED 0.9
Compound (SMILES): Cc1sc(Nc2cc3c(cc2F)OCO3)nc1C(=O)N1CCCC(C)C1C
InChIKey: SEMFMCZEFJOTEB-UHFFFAOYSA-N
Target: Short transient receptor potential channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13507
Assay: Inhibition of human recombinant TRPC3 expressed in HEK293-MSRII cells assessed as carbachol-stimulated Ca2+/Na+ influx after 10 mins by FLIPR assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 391.47, ALogP 4.32, HBA 6, HBD 1, PSA 63.69, QED 0.84
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: Inhibition of human recombinant TRPC3 expressed in HEK293-MSRII cells assessed as carbachol-stimulated Ca2+/Na+ influx after 10 mins by FLIPR assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
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)N1CCCC(C)C1C
InChIKey: ODUIXUGXPFKQLG-UHFFFAOYSA-N
Target: Short transient receptor potential channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13507
Assay: Inhibition of human recombinant TRPC3 expressed in HEK293-MSRII cells assessed as carbachol-stimulated Ca2+/Na+ influx after 10 mins by FLIPR assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 381.9, ALogP 5.25, HBA 4, HBD 1, PSA 45.23, QED 0.79
Compound (SMILES): Cc1sc(Nc2ccc(Cl)cc2F)nc1C(=O)N1CCC[C@H](C)[C@@H]1C
InChIKey: ODUIXUGXPFKQLG-QWRGUYRKSA-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 381.9, ALogP 5.25, HBA 4, HBD 1, PSA 45.23, QED 0.79
Compound (SMILES): Cc1sc(Nc2ccc(Cl)cc2F)nc1C(=O)N1CCC[C@@H](C)[C@H]1C
InChIKey: ODUIXUGXPFKQLG-GHMZBOCLSA-N
Target: Short transient receptor potential channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13507
Assay: Inhibition of human recombinant TRPC3 expressed in HEK293-MSRII cells assessed as carbachol-stimulated Ca2+/Na+ influx after 10 mins by FLIPR assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 381.9, ALogP 5.25, HBA 4, HBD 1, PSA 45.23, QED 0.79
Compound (SMILES): O=C(c1csc(Nc2ccc3c(c2)OCO3)n1)N1CCc2ccccc2C1
InChIKey: JFIIPBIYIJFPEE-UHFFFAOYSA-N
Target: Short transient receptor potential channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13507
Assay: Inhibition of human recombinant TRPC3 expressed in HEK293-MSRII cells assessed as carbachol-stimulated Ca2+/Na+ influx after 10 mins by FLIPR assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 379.44, ALogP 3.81, HBA 6, HBD 1, PSA 63.69, QED 0.75
Compound (SMILES): CC1c2ccccc2CCN1C(=O)c1csc(Nc2ccc3c(c2)OCO3)n1
InChIKey: AOMYTFOGWHSXRM-UHFFFAOYSA-N
Target: Short transient receptor potential channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13507
Assay: Inhibition of human recombinant TRPC3 expressed in HEK293-MSRII cells assessed as carbachol-stimulated Ca2+/Na+ influx after 10 mins by FLIPR assay
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 393.47, ALogP 4.37, HBA 6, HBD 1, PSA 63.69, QED 0.72
Compound (SMILES): Cc1sc(Nc2ccc3c(c2)OCO3)nc1C(=O)N1CCc2ccccc2C1C
InChIKey: DXYANPCOKLRSRL-UHFFFAOYSA-N
Target: Short transient receptor potential channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13507
Assay: Inhibition of human recombinant TRPC3 expressed in HEK293-MSRII cells assessed as carbachol-stimulated Ca2+/Na+ influx after 10 mins by FLIPR assay
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 407.5, ALogP 4.68, HBA 6, HBD 1, PSA 63.69, QED 0.68
Compound (SMILES): Cc1sc(Nc2ccc3c(c2)OCO3)nc1C(=O)N1CCc2ncccc2C1C
InChIKey: XCECBBSCBREWRA-UHFFFAOYSA-N
Target: Short transient receptor potential channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13507
Assay: Inhibition of human recombinant TRPC3 expressed in HEK293-MSRII cells assessed as carbachol-stimulated Ca2+/Na+ influx after 10 mins by FLIPR assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 408.48, ALogP 4.08, HBA 7, HBD 1, PSA 76.58, QED 0.7
Compound (SMILES): Cc1sc(Nc2ccc(Cl)cc2F)nc1C(=O)N1CCc2ncccc2C1
InChIKey: MSTRPYBYQABRCX-UHFFFAOYSA-N
Target: Short transient receptor potential channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13507
Assay: Inhibition of human recombinant TRPC3 expressed in HEK293-MSRII cells assessed as carbachol-stimulated Ca2+/Na+ influx after 10 mins by FLIPR assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 402.88, ALogP 4.58, HBA 5, HBD 1, PSA 58.12, QED 0.7
Compound (SMILES): Cc1ccc(Nc2nc(C(=O)N3CCC(C)CC3)cs2)cc1
InChIKey: WORQHMTVOPUIRG-UHFFFAOYSA-N
Target: Short transient receptor potential channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13507
Assay: Inhibition of human recombinant TRPC3 expressed in HEK293-MSRII cells assessed as carbachol-stimulated Ca2+/Na+ influx after 10 mins by FLIPR assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 315.44, ALogP 4.07, HBA 4, HBD 1, PSA 45.23, QED 0.93
Compound (SMILES): CC1CCN(C(=O)c2csc(Nc3ccc(Cl)cc3)n2)CC1
InChIKey: VEIFRHMKIXVPLN-UHFFFAOYSA-N
Target: Short transient receptor potential channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13507
Assay: Inhibition of human recombinant TRPC3 expressed in HEK293-MSRII cells assessed as carbachol-stimulated Ca2+/Na+ influx after 10 mins by FLIPR assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 335.86, ALogP 4.41, HBA 4, HBD 1, PSA 45.23, QED 0.9
Compound (SMILES): COc1ccc(Nc2nc(C(=O)N3CCC(C)CC3)cs2)cc1
InChIKey: QHHMGNMLPPWWIO-UHFFFAOYSA-N
Target: Short transient receptor potential channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13507
Assay: Inhibition of human recombinant TRPC3 expressed in HEK293-MSRII cells assessed as carbachol-stimulated Ca2+/Na+ influx after 10 mins by FLIPR assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 331.44, ALogP 3.77, HBA 5, HBD 1, PSA 54.46, QED 0.93
Compound (SMILES): CC1CCN(C(=O)c2csc(Nc3ccccc3Cl)n2)CC1
InChIKey: SZHIEAIGXTYYJS-UHFFFAOYSA-N
Target: Short transient receptor potential channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13507
Assay: Inhibition of human recombinant TRPC3 expressed in HEK293-MSRII cells assessed as carbachol-stimulated Ca2+/Na+ influx after 10 mins by FLIPR assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 335.86, ALogP 4.41, HBA 4, HBD 1, PSA 45.23, QED 0.9
Compound (SMILES): CC1CCN(C(=O)c2csc(Nc3ccc(Cl)cc3F)n2)CC1
InChIKey: JQPJFOCBVPNBNK-UHFFFAOYSA-N
Target: Short transient receptor potential channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13507
Assay: Inhibition of human recombinant TRPC3 expressed in HEK293-MSRII cells assessed as carbachol-stimulated Ca2+/Na+ influx after 10 mins by FLIPR assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 353.85, ALogP 4.55, HBA 4, HBD 1, PSA 45.23, QED 0.88
Compound (SMILES): CC1CCN(C(=O)c2csc(Nc3ccc4c(c3)OCO4)n2)CC1
InChIKey: VQYLWKAFQNHLFX-UHFFFAOYSA-N
Target: Short transient receptor potential channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13507
Assay: Inhibition of human recombinant TRPC3 expressed in HEK293-MSRII cells assessed as carbachol-stimulated Ca2+/Na+ influx after 10 mins by FLIPR assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 345.42, ALogP 3.49, HBA 6, HBD 1, PSA 63.69, QED 0.92
Compound (SMILES): Cc1ccc(Nc2nc(C(=O)N3CCCCC3C)cs2)cc1
InChIKey: BQCVGSNZEUQCIS-UHFFFAOYSA-N
Target: Short transient receptor potential channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13507
Assay: Inhibition of human recombinant TRPC3 expressed in HEK293-MSRII cells assessed as carbachol-stimulated Ca2+/Na+ influx after 10 mins by FLIPR assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 315.44, ALogP 4.21, HBA 4, HBD 1, PSA 45.23, QED 0.92
Compound (SMILES): Cc1ccc(Nc2nc(C(=O)N3CCCCC3c3ccccc3)cs2)cc1
InChIKey: LTQSYWKOQNDTCH-UHFFFAOYSA-N
Target: Short transient receptor potential channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13507
Assay: Inhibition of human recombinant TRPC3 expressed in HEK293-MSRII cells assessed as carbachol-stimulated Ca2+/Na+ influx after 10 mins by FLIPR assay
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 377.51, ALogP 5.56, HBA 4, HBD 1, PSA 45.23, QED 0.65
Compound (SMILES): Cc1ccc(Nc2nc(C(=O)N3CCCC(c4ccccc4)C3)cs2)cc1
InChIKey: LJVXYOKHDBRGKR-UHFFFAOYSA-N
Target: Short transient receptor potential channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13507
Assay: Inhibition of human recombinant TRPC3 expressed in HEK293-MSRII cells assessed as carbachol-stimulated Ca2+/Na+ influx after 10 mins by FLIPR assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 377.51, ALogP 5.21, HBA 4, HBD 1, PSA 45.23, QED 0.68
Compound (SMILES): NC(CCCCB(O)O)(C(=O)O)C1CCN(C(=O)Nc2ccc(Cl)cc2)CC1
InChIKey: UOHICPTVJVFMJP-UHFFFAOYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human arginase-1 assessed as L-arginine conversion to L-ornithine measured as urea level after 1 hr by colorimetric assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 411.7
Compound (SMILES): NC(CCCCB(O)O)(C(=O)O)C1CCN(C(=S)NCc2ccc(Cl)cc2)CC1
InChIKey: BSTUCKBXYSNWNC-UHFFFAOYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human arginase-1 assessed as L-arginine conversion to L-ornithine measured as urea level after 1 hr by colorimetric assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 441.79
Compound (SMILES): NC(CCCCB(O)O)(C(=O)O)C1CC2CCC(C1)N2
InChIKey: VLHDRLRRYMNFDE-UHFFFAOYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human arginase-1 assessed as L-arginine conversion to L-ornithine measured as urea level after 1 hr by colorimetric assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 284.17