lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccc(F)c(Cl)c1
InChIKey: FQRIRCXYLMTNDU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSDm from human recombinant 5-HT6 receptor expressed in HEK293 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 469.94, ALogP 4.31, HBA 5, HBD 1, PSA 75.44, QED 0.52
Compound (SMILES): O=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccc(F)c(Cl)c1
InChIKey: DCVQHBNYAZYIKB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSDm from human recombinant 5-HT6 receptor expressed in HEK293 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 483.97, ALogP 4.7, HBA 5, HBD 1, PSA 75.44, QED 0.47
Compound (SMILES): O=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccc(OC(F)(F)F)cc1
InChIKey: XRUQWQMSCMPGRN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSDm from human recombinant 5-HT6 receptor expressed in HEK293 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 501.5, ALogP 4.41, HBA 6, HBD 1, PSA 84.67, QED 0.36
Compound (SMILES): O=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccc(OC(F)(F)F)cc1
InChIKey: KQKAKONSXJYMCD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSDm from human recombinant 5-HT6 receptor expressed in HEK293 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 515.53, ALogP 4.8, HBA 6, HBD 1, PSA 84.67, QED 0.33
Compound (SMILES): O=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cccs1
InChIKey: FKKQLJVJIIRDRI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSDm from human recombinant 5-HT6 receptor expressed in HEK293 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 423.54, ALogP 3.58, HBA 6, HBD 1, PSA 75.44, QED 0.59
Compound (SMILES): O=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cccs1
InChIKey: BDBDYFWUCQEXEB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSDm from human recombinant 5-HT6 receptor expressed in HEK293 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 437.56, ALogP 3.97, HBA 6, HBD 1, PSA 75.44, QED 0.54
Compound (SMILES): O=S(=O)(NCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cccc2ccccc12
InChIKey: ZHUCAIBXMOFDCR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSDm from human recombinant 5-HT6 receptor expressed in HEK293 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 453.54, ALogP 4.28, HBA 5, HBD 1, PSA 75.44, QED 0.47
Compound (SMILES): O=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cccc2ccccc12
InChIKey: MUGRBHXUBJDHNE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSDm from human recombinant 5-HT6 receptor expressed in HEK293 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 467.57, ALogP 4.67, HBA 5, HBD 1, PSA 75.44, QED 0.4
Compound (SMILES): O=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cccc2ccccc12
InChIKey: NLQDMIUSBFMXRV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSDm from human recombinant 5-HT6 receptor expressed in HEK293 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 481.59, ALogP 5.06, HBA 5, HBD 1, PSA 75.44, QED 0.36
Compound (SMILES): O=S(=O)(NCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccc2ccccc2c1
InChIKey: UBEFEBGEUSHFSH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSDm from human recombinant 5-HT6 receptor expressed in HEK293 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 453.54, ALogP 4.28, HBA 5, HBD 1, PSA 75.44, QED 0.47
Compound (SMILES): O=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccc2ccccc2c1
InChIKey: MCYLXTMEEBXVDF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSDm from human recombinant 5-HT6 receptor expressed in HEK293 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 467.57, ALogP 4.67, HBA 5, HBD 1, PSA 75.44, QED 0.4
Compound (SMILES): O=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccc2ccccc2c1
InChIKey: LSCFXOJSPYZWQQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSDm from human recombinant 5-HT6 receptor expressed in HEK293 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 481.59, ALogP 5.06, HBA 5, HBD 1, PSA 75.44, QED 0.36
Compound (SMILES): O=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccc2cc(Cl)ccc2c1
InChIKey: MAKSMZIXXYIHFQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSDm from human recombinant 5-HT6 receptor expressed in HEK293 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 502.01, ALogP 5.32, HBA 5, HBD 1, PSA 75.44, QED 0.35
Compound (SMILES): O=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccc2cc(Cl)ccc2c1
InChIKey: LMPJCXOOACXKHV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSDm from human recombinant 5-HT6 receptor expressed in HEK293 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 516.04, ALogP 5.71, HBA 5, HBD 1, PSA 75.44, QED 0.3
Compound (SMILES): O=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1csc2ccccc12
InChIKey: NJJMNKOVGYIOBG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSDm from human recombinant 5-HT6 receptor expressed in HEK293 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 473.6, ALogP 4.73, HBA 6, HBD 1, PSA 75.44, QED 0.39
Compound (SMILES): O=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1csc2ccccc12
InChIKey: CUNIDKSASOTBGS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSDm from human recombinant 5-HT6 receptor expressed in HEK293 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 487.62, ALogP 5.12, HBA 6, HBD 1, PSA 75.44, QED 0.35
Compound (SMILES): O=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2ccccc2s1
InChIKey: SNDXGGDDBIUIIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSDm from human recombinant 5-HT6 receptor expressed in HEK293 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 473.6, ALogP 4.73, HBA 6, HBD 1, PSA 75.44, QED 0.39
Compound (SMILES): O=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2ccccc2s1
InChIKey: GXZWKZAOGQRNTL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in CHO cells
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 487.62, ALogP 5.12, HBA 6, HBD 1, PSA 75.44, QED 0.35
Compound (SMILES): O=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2ccc(Cl)cc2s1
InChIKey: XTENPQMXIHRLGV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSDm from human recombinant 5-HT6 receptor expressed in HEK293 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 508.04, ALogP 5.38, HBA 6, HBD 1, PSA 75.44, QED 0.34
Compound (SMILES): O=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2ccc(Cl)cc2s1
InChIKey: ZMIWRRKLVCCVBJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSDm from human recombinant 5-HT6 receptor expressed in HEK293 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 522.07, ALogP 5.77, HBA 6, HBD 1, PSA 75.44, QED 0.3
Compound (SMILES): Cc1c(S(=O)(=O)NCCCN2CCC(c3noc4cc(F)ccc34)CC2)sc2ccc(F)cc12
InChIKey: RAYWFVBTQQRRAT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSDm from human recombinant 5-HT6 receptor expressed in HEK293 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 505.61, ALogP 5.18, HBA 6, HBD 1, PSA 75.44, QED 0.35
Compound (SMILES): Cc1c(S(=O)(=O)NCCCCN2CCC(c3noc4cc(F)ccc34)CC2)sc2ccc(F)cc12
InChIKey: GCGNPPCFOWHEEJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSDm from human recombinant 5-HT6 receptor expressed in HEK293 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 519.64, ALogP 5.57, HBA 6, HBD 1, PSA 75.44, QED 0.31
Compound (SMILES): Cc1c(S(=O)(=O)NCCCCN2CCC(c3noc4cc(F)ccc34)CC2)sc2ccc(Cl)cc12
InChIKey: QVJKMHVHKSTLSO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSDm from human recombinant 5-HT6 receptor expressed in HEK293 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 536.09, ALogP 6.08, HBA 6, HBD 1, PSA 75.44, QED 0.28
Compound (SMILES): O=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cnc2ccccn12
InChIKey: OOTYIPXZQVEHNY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSDm from human recombinant 5-HT6 receptor expressed in HEK293 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 457.53, ALogP 3.16, HBA 7, HBD 1, PSA 92.74, QED 0.43
Compound (SMILES): O=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cnc2ccccn12
InChIKey: PDHFVQWVURJQTK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSDm from human recombinant 5-HT6 receptor expressed in HEK293 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 471.56, ALogP 3.55, HBA 7, HBD 1, PSA 92.74, QED 0.4
Compound (SMILES): O=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cccc2scnc12
InChIKey: IJJVMTLWQBMFNW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSDm from human recombinant 5-HT6 receptor expressed in HEK293 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 474.58, ALogP 4.12, HBA 7, HBD 1, PSA 88.33, QED 0.41
Compound (SMILES): O=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cccc2scnc12
InChIKey: ZLGZCZCALIKICJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSDm from human recombinant 5-HT6 receptor expressed in HEK293 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 488.61, ALogP 4.51, HBA 7, HBD 1, PSA 88.33, QED 0.37
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC(C)=O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C(=O)O)C[C@@H]21
InChIKey: NAPXWHRSAVXKIB-NHCUHLMSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from human CB1 receptor expressed in HEK293T cell membranes by scintillation counting
Measurement: Ki = 628 nM (pChEMBL 6.199999809265137)
Descriptors: MW 442.6, ALogP 6.54, HBA 4, HBD 1, PSA 72.83, QED 0.28
Compound (SMILES): N#CC1=CCc2ccccc2C=C1
InChIKey: ANCMIMQSRFCTAE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic CA-1 assessed as p-nitrophenolate formation after 3 mins using p-nitrophenylacetate as substrate by spectrophotometer
Measurement: IC50 = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 167.21, ALogP 2.71, HBA 1, HBD 0, PSA 23.79, QED 0.58
Compound (SMILES): N#CC1=Cc2ccccc2CC=C1
InChIKey: VAXWCLRHQZAPID-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic CA-1 assessed as p-nitrophenolate formation after 3 mins using p-nitrophenylacetate as substrate by spectrophotometer
Measurement: IC50 = 5770 nM (pChEMBL 5.239999771118164)
Descriptors: MW 167.21, ALogP 2.71, HBA 1, HBD 0, PSA 23.79, QED 0.58
Compound (SMILES): N#Cc1ccc(=O)c2ccccc2c1
InChIKey: XPGMCEAOWJBCNN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic CA-1 assessed as p-nitrophenolate formation after 3 mins using p-nitrophenylacetate as substrate by spectrophotometer
Measurement: IC50 = 5960 nM (pChEMBL 5.21999979019165)
Descriptors: MW 181.19, ALogP 2.07, HBA 2, HBD 0, PSA 40.86, QED 0.62
Compound (SMILES): N#Cc1cccc2ccccc2c1=O
InChIKey: WLMVKYKMLUCLMD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic CA-1 assessed as p-nitrophenolate formation after 3 mins using p-nitrophenylacetate as substrate by spectrophotometer
Measurement: IC50 = 7070 nM (pChEMBL 5.150000095367432)
Descriptors: MW 181.19, ALogP 2.07, HBA 2, HBD 0, PSA 40.86, QED 0.62
Compound (SMILES): N#Cc1cc2ccccc2ccc1=O
InChIKey: JVTWNTCEMYTNKQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic CA-1 assessed as p-nitrophenolate formation after 3 mins using p-nitrophenylacetate as substrate by spectrophotometer
Measurement: IC50 = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 181.19, ALogP 2.07, HBA 2, HBD 0, PSA 40.86, QED 0.62
Compound (SMILES): N#Cc1ccc2ccccc2c(=O)c1
InChIKey: YGJXVLRPJJAXQC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic CA-1 assessed as p-nitrophenolate formation after 3 mins using p-nitrophenylacetate as substrate by spectrophotometer
Measurement: IC50 = 5130 nM (pChEMBL 5.289999961853027)
Descriptors: MW 181.19, ALogP 2.07, HBA 2, HBD 0, PSA 40.86, QED 0.62
Compound (SMILES): O=C(O)c1cn(Cc2ccc(S(=O)(=O)F)cc2)c2ccccc2c1=O
InChIKey: KPHXSYJAFDOSRG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Activation of human M1 mAChR expressed in FlpIn-CHO cells assessed as FBS-induced ERK1/2 phosphorylation incubated for 5 mins by Alphascreen assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 361.35, ALogP 2.41, HBA 5, HBD 1, PSA 93.44, QED 0.72
Compound (SMILES): O=C(O)c1cn(Cc2ccc(N3C(=O)C=CC3=O)cc2)c2ccccc2c1=O
InChIKey: XXZQCNWFHCKCOQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Activation of human M1 mAChR expressed in FlpIn-CHO cells assessed as FBS-induced ERK1/2 phosphorylation incubated for 5 mins by Alphascreen assay
Measurement: EC50 = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 374.35, ALogP 2.18, HBA 5, HBD 1, PSA 96.68, QED 0.71
Compound (SMILES): O=C(CBr)Nc1ccc(Cn2cc(C(=O)O)c(=O)c3ccccc32)cc1
InChIKey: BSTQAPDJDOVXKT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Activation of human M1 mAChR expressed in FlpIn-CHO cells assessed as FBS-induced ERK1/2 phosphorylation incubated for 5 mins by Alphascreen assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 415.24, ALogP 3.08, HBA 4, HBD 2, PSA 88.4, QED 0.63
Compound (SMILES): O=C(O)c1cn(Cc2ccc(N=C=S)cc2)c2ccccc2c1=O
InChIKey: MMQZOGKLHADSMA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Activation of human M1 mAChR expressed in FlpIn-CHO cells assessed as FBS-induced ERK1/2 phosphorylation incubated for 5 mins by Alphascreen assay
Measurement: EC50 = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 336.37, ALogP 3.48, HBA 5, HBD 1, PSA 71.66, QED 0.58
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)NC2C3CC4CC(C3)CC2C4)nn1-c1ccnc2cc(Cl)ccc12
InChIKey: LWSJPDMZBABZMO-UHFFFAOYSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63384
Assay: Displacement of [125I]NT at rat NTS2 overexpressed in CHOK1 cells after 30 mins by gamma counting
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 543.07, ALogP 6.31, HBA 6, HBD 1, PSA 78.27, QED 0.31
Compound (SMILES): COc1ccc(OC)c(-c2cc(C(=O)N[C@H](C(=O)O)C3CCCCC3)nn2-c2ccnc3cc(Cl)ccc23)c1
InChIKey: YAYKNLYVGGFSNU-MHZLTWQESA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63384
Assay: Agonist activity at rat NTS2 stably expressed in CHOK1 cells assessed as induction of calcium release by FLIPR assay
Measurement: EC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 549.03, ALogP 5.52, HBA 7, HBD 2, PSA 115.57, QED 0.3
Compound (SMILES): COc1ccc(-c2cc(C(=O)N[C@H](C(=O)O)C3CCCCC3)nn2-c2ccnc3cc(Cl)ccc23)c(OC)c1
InChIKey: HFQAFXRLXRULMH-MHZLTWQESA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63384
Assay: Agonist activity at rat NTS2 stably expressed in CHOK1 cells assessed as induction of calcium release by FLIPR assay
Measurement: EC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 549.03, ALogP 5.52, HBA 7, HBD 2, PSA 115.57, QED 0.3
Compound (SMILES): COc1ccccc1-c1cc(C(=O)N[C@H](C(=O)O)C2CCCCC2)nn1-c1ccnc2cc(Cl)ccc12
InChIKey: RKURKWRITPPKHJ-SANMLTNESA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63384
Assay: Agonist activity at rat NTS2 stably expressed in CHOK1 cells assessed as induction of calcium release by FLIPR assay
Measurement: EC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 519, ALogP 5.51, HBA 6, HBD 2, PSA 106.34, QED 0.33
Compound (SMILES): O=C(N[C@H](C(=O)O)C1CCCCC1)c1cc(-c2c(F)cccc2F)n(-c2ccnc3cc(Cl)ccc23)n1
InChIKey: XJSGFYNGKBZELF-VWLOTQADSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63384
Assay: Agonist activity at rat NTS2 stably expressed in CHOK1 cells assessed as induction of calcium release by FLIPR assay
Measurement: EC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 524.96, ALogP 5.78, HBA 5, HBD 2, PSA 97.11, QED 0.33
Compound (SMILES): CCc1c(C(=O)N[C@H](C(=O)O)C2CCCCC2)nn(-c2ccnc3cc(Cl)ccc23)c1-c1c(OC)cccc1OC
InChIKey: WZQNVNSPKOSEAU-MHZLTWQESA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63384
Assay: Agonist activity at rat NTS2 stably expressed in CHOK1 cells assessed as induction of calcium release by FLIPR assay
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 577.08, ALogP 6.08, HBA 7, HBD 2, PSA 115.57, QED 0.25
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)CCCCCC2)nn1-c1ccnc2cc(Cl)ccc12
InChIKey: JAGBNGLKOGHGPP-UHFFFAOYSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63384
Assay: Agonist activity at rat NTS2 stably expressed in CHOK1 cells assessed as induction of calcium release by FLIPR assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 549.03, ALogP 5.67, HBA 7, HBD 2, PSA 115.57, QED 0.29
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)CCCCC2)nn1-c1ccnc2cc(Cl)ccc12
InChIKey: BZDKIGSEQXJOOB-UHFFFAOYSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63384
Assay: Agonist activity at rat NTS2 stably expressed in CHOK1 cells assessed as induction of calcium release by FLIPR assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 535, ALogP 5.28, HBA 7, HBD 2, PSA 115.57, QED 0.33
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)CCCC2)nn1-c1ccnc2cc(Cl)ccc12
InChIKey: ICJRPUREGDBESW-UHFFFAOYSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63384
Assay: Agonist activity at rat NTS2 stably expressed in CHOK1 cells assessed as induction of calcium release by FLIPR assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 520.97, ALogP 4.89, HBA 7, HBD 2, PSA 115.57, QED 0.36
Compound (SMILES): COc1ccccc1-c1cc(C(=O)NC2(C(=O)O)CCCCC2)nn1-c1ccnc2cc(Cl)ccc12
InChIKey: RNPSMLNYFCSENY-UHFFFAOYSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63384
Assay: Agonist activity at rat NTS2 stably expressed in CHOK1 cells assessed as induction of calcium release by FLIPR assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 504.97, ALogP 5.27, HBA 6, HBD 2, PSA 106.34, QED 0.37
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@H](C(=O)O)C2CCCCC2)nn1-c1cccc2ccccc12
InChIKey: CROGQCMVECQNQB-NDEPHWFRSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63384
Assay: Agonist activity at rat NTS2 stably expressed in CHOK1 cells assessed as induction of calcium release by FLIPR assay
Measurement: EC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 513.59, ALogP 5.47, HBA 6, HBD 2, PSA 102.68, QED 0.32
Compound (SMILES): COc1ccccc1-c1cc(C(=O)N[C@H](C(=O)O)C2CCCCC2)nn1-c1cccc2ccccc12
InChIKey: BNTSABWXBHHPBZ-MHZLTWQESA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63384
Assay: Agonist activity at rat NTS2 stably expressed in CHOK1 cells assessed as induction of calcium release by FLIPR assay
Measurement: EC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 483.57, ALogP 5.46, HBA 5, HBD 2, PSA 93.45, QED 0.36
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)CCCCC2)nn1-c1cccc2ccccc12
InChIKey: BTEJVDICTLPRLK-UHFFFAOYSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63384
Assay: Agonist activity at rat NTS2 stably expressed in CHOK1 cells assessed as induction of calcium release by FLIPR assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 499.57, ALogP 5.23, HBA 6, HBD 2, PSA 102.68, QED 0.36
Compound (SMILES): COc1ccccc1-c1cc(C(=O)NC2(C(=O)O)CCCCC2)nn1-c1cccc2ccccc12
InChIKey: UKFLNHDJXNJYAM-UHFFFAOYSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63384
Assay: Agonist activity at rat NTS2 stably expressed in CHOK1 cells assessed as induction of calcium release by FLIPR assay
Measurement: EC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 469.54, ALogP 5.22, HBA 5, HBD 2, PSA 93.45, QED 0.4
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)C3CC4CC(C3)CC2C4)nn1-c1ccc(F)cc1
InChIKey: LZOKORVTSZMSAL-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in cells c-expressing Galphaq16 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 519.57, ALogP 4.7, HBA 6, HBD 2, PSA 102.68, QED 0.47
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@H](C(=O)O)C2CCCCC2)nn1-c1ccc(F)cc1
InChIKey: WXWDASPOKBCBCE-DEOSSOPVSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63384
Assay: Agonist activity at rat NTS2 stably expressed in CHOK1 cells assessed as induction of calcium release by FLIPR assay
Measurement: EC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 481.52, ALogP 4.46, HBA 6, HBD 2, PSA 102.68, QED 0.49
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)CCCCC2)nn1-c1ccc(F)cc1
InChIKey: DJDJKAVIQKSVPS-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in cells c-expressing Galphaq16 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 467.5, ALogP 4.21, HBA 6, HBD 2, PSA 102.68, QED 0.54
Compound (SMILES): COc1ccccc1-c1cc(C(=O)NC2(C(=O)O)CCCCC2)nn1-c1ccc(F)cc1
InChIKey: FNMJXTBTWXLVJG-UHFFFAOYSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63384
Assay: Antagonist activity at rat NTS2 stably expressed in CHOK1 cells assessed as inhibition of SR142948a-induced calcium release by FLIPR assay
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 437.47, ALogP 4.2, HBA 5, HBD 2, PSA 93.45, QED 0.6
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1O[C@H]1C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: BGCOQXGBVMYZEV-GXDXVLOCSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of calpain-1 (unknown origin) using Suc-LY-AMC as substrate by fluorescence assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 906.99, ALogP -5.96, HBA 14, HBD 9, PSA 357.04, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1O[C@H]1C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: KCUQNQKAHVPTTC-GMFJGGCZSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of calpain-1 (unknown origin) using Suc-LY-AMC as substrate by fluorescence assay
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 996.09, ALogP -4.74, HBA 14, HBD 11, PSA 381.62, QED 0.05
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]1O[C@H]1C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)C(N)=O
InChIKey: IQTHZPCJSGZJFZ-STGMKNEJSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of calpain-1 (unknown origin) using Suc-LY-AMC as substrate by fluorescence assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 894.94, ALogP -7.63, HBA 15, HBD 10, PSA 377.27, QED 0.06
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1O[C@H]1C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: YJLIXDTVRPQDMS-ICEGKENNSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of calpain-1 (unknown origin) using Suc-LY-AMC as substrate by fluorescence assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 892.96, ALogP -6.35, HBA 14, HBD 9, PSA 357.04, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1O[C@H]1C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: NGBYUWAMYNPWIY-DKLBMNJYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of calpain-1 (unknown origin) using Suc-LY-AMC as substrate by fluorescence assay
Measurement: Ki = 30840 nM (pChEMBL 4.510000228881836)
Descriptors: MW 896.95, ALogP -7.47, HBA 15, HBD 11, PSA 386.06, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1O[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: FFXSWOBMPGDZHE-QTYCNKEBSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of calpain-1 (unknown origin) using Suc-LY-AMC as substrate by fluorescence assay
Measurement: Ki = 26330 nM (pChEMBL 4.579999923706055)
Descriptors: MW 976.1, ALogP -5.69, HBA 14, HBD 11, PSA 398.71, QED 0.02
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1O[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: FWJXEZTZENMNGC-FEALMXDESA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of calpain-1 (unknown origin) using Suc-LY-AMC as substrate by fluorescence assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 921.02, ALogP -5.57, HBA 14, HBD 9, PSA 357.04, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1O[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: QIHRHVFACRDSQA-DKLBMNJYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of calpain-1 (unknown origin) using Suc-LY-AMC as substrate by fluorescence assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 896.95, ALogP -7.47, HBA 15, HBD 11, PSA 386.06, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1O[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: RHLYMXLJVJZFIB-CGMHKJSHSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of calpain-1 (unknown origin) using Suc-LY-AMC as substrate by fluorescence assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 938.01, ALogP -7.2, HBA 15, HBD 11, PSA 408.92, QED 0.04
Compound (SMILES): CCNc1ncc(NC(=O)c2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2C)cn1
InChIKey: ZDNVMKRJWOGKCW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 1106 nM (pChEMBL 5.960000038146973)
Descriptors: MW 443.43, ALogP 4.74, HBA 5, HBD 3, PSA 96.01, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(NC2CC2)nc1
InChIKey: HPSHRQGMNKHCMS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 2153 nM (pChEMBL 5.670000076293945)
Descriptors: MW 455.44, ALogP 4.88, HBA 5, HBD 3, PSA 96.01, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2ccccc2)nc1
InChIKey: ZFVFROXJZKNYAE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 491.47, ALogP 6.05, HBA 5, HBD 3, PSA 96.01, QED 0.31
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2cccc(C(F)(F)F)c2)nc1
InChIKey: VVCDNHTZFHPQAO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 559.47, ALogP 7.07, HBA 5, HBD 3, PSA 96.01, QED 0.22
Compound (SMILES): COc1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cn2)c1
InChIKey: OJGIMVAHBIOHAU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 521.5, ALogP 6.06, HBA 6, HBD 3, PSA 105.24, QED 0.27
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2cccc(F)c2)nc1
InChIKey: SGCUQKJVPGLLDF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 509.46, ALogP 6.19, HBA 5, HBD 3, PSA 96.01, QED 0.27
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2ccc(N)cc2)nc1
InChIKey: GSWZWPCHADNCPV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 506.49, ALogP 5.63, HBA 6, HBD 4, PSA 122.03, QED 0.25
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIKey: FCXFBAVJAPHCTG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of wild type N-terminal GST tagged BLK (unknown origin) (1 to 505 residues) expressed in sf21 insect cell using TK as substrate incubated for 50 mins in presence of ATP by HTRF assay
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 506.49, ALogP 5.63, HBA 6, HBD 4, PSA 122.03, QED 0.25
Compound (SMILES): CCC(=O)Nc1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cn2)c1
InChIKey: AAKPXOAXEDWFEB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 562.55, ALogP 6.4, HBA 6, HBD 4, PSA 125.11, QED 0.2
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2cccc(NC(=O)CCN(C)C)c2)nc1
InChIKey: JPYUSZIWNUNSCD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 605.62, ALogP 5.94, HBA 7, HBD 4, PSA 128.35, QED 0.18
Compound (SMILES): CCC(=O)N(C(=O)CC)c1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cn2)c1
InChIKey: UQEZQAFDAVFONW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 618.62, ALogP 6.73, HBA 7, HBD 3, PSA 133.39, QED 0.19
Compound (SMILES): Nc1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3Cl)cn2)c1
InChIKey: SZPYYODEJBXPSJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 526.91, ALogP 5.98, HBA 6, HBD 4, PSA 122.03, QED 0.23
Compound (SMILES): Nc1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3F)cn2)c1
InChIKey: GYKPIWICIRYGQL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 510.45, ALogP 5.46, HBA 6, HBD 4, PSA 122.03, QED 0.2
Compound (SMILES): Nc1cccc(Nc2ncc(NC(=O)c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)cn2)c1
InChIKey: YUTHLFFACVKIGO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 492.46, ALogP 5.33, HBA 6, HBD 4, PSA 122.03, QED 0.27
Compound (SMILES): Nc1cccc(Nc2ncc(NC(=O)c3cccc(C(=O)Nc4cccc(C(F)(F)F)c4)c3)cn2)c1
InChIKey: ZMVJOPIOBURPGU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 492.46, ALogP 5.33, HBA 6, HBD 4, PSA 122.03, QED 0.27
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIKey: XTTAMYPUDMEQIE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 521.5, ALogP 6.03, HBA 6, HBD 5, PSA 134.06, QED 0.2
Compound (SMILES): CCC(=O)Nc1ccc(C)c(C(=O)Nc2cnc(Nc3cccc(N)c3)nc2)c1
InChIKey: YEQMCHBPOXTHJQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 8563 nM (pChEMBL 5.070000171661377)
Descriptors: MW 390.45, ALogP 3.71, HBA 6, HBD 4, PSA 122.03, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)C2CC2)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIKey: CTRUSOJTCSTNJU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 4946 nM (pChEMBL 5.309999942779541)
Descriptors: MW 402.46, ALogP 3.71, HBA 6, HBD 4, PSA 122.03, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(Cl)c2)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIKey: ONRGSZWDNARACN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 472.94, ALogP 5.27, HBA 6, HBD 4, PSA 122.03, QED 0.28
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(N(C)C)c2)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIKey: HWJIIEJFMNBVDL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 481.56, ALogP 4.68, HBA 7, HBD 4, PSA 125.27, QED 0.28
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(F)c2)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIKey: AMZMBUBCGKSJAZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 456.48, ALogP 4.75, HBA 6, HBD 4, PSA 122.03, QED 0.31
Compound (SMILES): Cc1ccc(NC(=O)c2cc(Cl)cc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIKey: FLSDCADKYFINPQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 540.93, ALogP 6.29, HBA 6, HBD 4, PSA 122.03, QED 0.21
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIKey: KUCPPJDBCSAIRD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 540.93, ALogP 6.29, HBA 6, HBD 4, PSA 122.03, QED 0.21
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIKey: CPDXBVVLCWGZBC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 506.49, ALogP 5.63, HBA 6, HBD 4, PSA 122.03, QED 0.25
Compound (SMILES): Cc1ccc(NC(=O)/C=C/c2ccccc2)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIKey: VBSPADVRFZIZPR-ACCUITESSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 464.53, ALogP 5.02, HBA 6, HBD 4, PSA 122.03, QED 0.23
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3ccccc3c2)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIKey: PPGPPDAKFCUXOF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of wild type N-terminal GST tagged BLK (unknown origin) (1 to 505 residues) expressed in sf21 insect cell using TK as substrate incubated for 50 mins in presence of ATP by HTRF assay
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 488.55, ALogP 5.77, HBA 6, HBD 4, PSA 122.03, QED 0.23
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cn2)c1
InChIKey: BTWVWABAWDKQNJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 560.54, ALogP 6.18, HBA 6, HBD 4, PSA 125.11, QED 0.19
Compound (SMILES): C/C=C/C(=O)Nc1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cn2)c1
InChIKey: VTTRJAUDQYUYHQ-ZZXKWVIFSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 574.56, ALogP 6.57, HBA 6, HBD 4, PSA 125.11, QED 0.18
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2cccc(NC(=O)/C=C/CN(C)C)c2)nc1
InChIKey: HRJPAWRABHUYPD-IZZDOVSWSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 617.63, ALogP 6.11, HBA 7, HBD 4, PSA 128.35, QED 0.16
Compound (SMILES): C=CS(=O)(=O)Nc1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cn2)c1
InChIKey: VFCFJDLIWVJPMO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 596.59, ALogP 5.94, HBA 7, HBD 4, PSA 142.18, QED 0.19
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2cccc(NC(=O)CCl)c2)nc1
InChIKey: DIJSTGBPGIXTLD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 582.97, ALogP 6.23, HBA 6, HBD 4, PSA 125.11, QED 0.18
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2cccc(NC(=O)Cn3sc4ccccc4c3=O)c2)nc1
InChIKey: WSKJKLHSXGZRDE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 697.7, ALogP 7.07, HBA 9, HBD 4, PSA 147.11, QED 0.13
Compound (SMILES): C=CC(=O)N(C(=O)C=C)c1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cn2)c1
InChIKey: JHNSUMYPGNIIBI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 614.58, ALogP 6.28, HBA 7, HBD 3, PSA 133.39, QED 0.19
Compound (SMILES): C=CC(=O)NCC(=O)Nc1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cn2)c1
InChIKey: SMOPKEHQPPXRSH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 < 4.4 nM (pChEMBL 8.357000350952148)
Descriptors: MW 617.59, ALogP 5.29, HBA 7, HBD 5, PSA 154.21, QED 0.15
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(F)c4)ccc3C)cn2)c1
InChIKey: MVMAOISKMJGUEX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 510.53, ALogP 5.3, HBA 6, HBD 4, PSA 125.11, QED 0.24
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4ccc(Cl)c(C(F)(F)F)c4)ccc3C)cn2)c1
InChIKey: UNBBSHJDTHZOOO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 594.98, ALogP 6.83, HBA 6, HBD 4, PSA 125.11, QED 0.17
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4ccc5ccccc5c4)ccc3C)cn2)c1
InChIKey: ALTLKLAKLUIKNV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 542.6, ALogP 6.31, HBA 6, HBD 4, PSA 125.11, QED 0.17
Compound (SMILES): COc1cc(/C=C/C(=O)CC(=O)/C=C/c2cc(F)c(O)c(OC)c2)cc(F)c1O
InChIKey: WYTDPUYUSRWWCD-GGWOSOGESA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1-mediated PGE2 production in human platelets assessed as formation of 12-HHT using arachidonic acid as substrate preincubated for 5 mins measured after 5 mins by RP-HPLC analysis
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 404.37, ALogP 3.65, HBA 6, HBD 2, PSA 93.06, QED 0.52
Compound (SMILES): COc1cc(/C=C/C(=O)/C=C/c2cc(F)c(O)c(OC)c2)cc(F)c1O
InChIKey: FBNPNEIMXKOBBP-GGWOSOGESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli Bl21 (DE3) using arachidonic acid as substrate preincubated for 10 mins measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 362.33, ALogP 3.69, HBA 5, HBD 2, PSA 75.99, QED 0.77
Compound (SMILES): O=C1/C(=C\c2ccc(N3CCCC3)cc2)CCC/C1=C\c1ccc(N2CCCC2)cc1
InChIKey: INJMMAFRGOWBGT-FXYBLIFYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) after 5 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.58, ALogP 6.11, HBA 3, HBD 0, PSA 23.55, QED 0.57
Compound (SMILES): O=C1/C(=C\c2ccc(N3CCCC3)cc2)COC/C1=C\c1ccc(N2CCCC2)cc1
InChIKey: PPJHUAUZFQZFQJ-QFFDILLMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) after 5 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.55, ALogP 4.95, HBA 4, HBD 0, PSA 32.78, QED 0.66
Compound (SMILES): O=C1/C(=C\c2ccc(N3CCCC3)cc2)CNC/C1=C\c1ccc(N2CCCC2)cc1
InChIKey: STCSLEWFMHPGFM-QFFDILLMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) after 5 mins by Ellman's method
Measurement: IC50 = 9520 nM (pChEMBL 5.019999980926514)
Descriptors: MW 413.57, ALogP 4.53, HBA 4, HBD 1, PSA 35.58, QED 0.75
Compound (SMILES): CN1C/C(=C/c2ccc(N3CCCC3)cc2)C(=O)/C(=C/c2ccc(N3CCCC3)cc2)C1
InChIKey: CWMMOMIPYCYUPM-ZFQRDYFNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) after 5 mins by Ellman's method
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 427.59, ALogP 4.87, HBA 4, HBD 0, PSA 26.79, QED 0.65
Compound (SMILES): O=C1/C(=C\c2ccc(N3CCCC3)cc2)CN(Cc2ccccc2)C/C1=C\c1ccc(N2CCCC2)cc1
InChIKey: RRMYFAUOOIISIJ-KURJDURESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) after 5 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 503.69, ALogP 6.44, HBA 4, HBD 0, PSA 26.79, QED 0.36