lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)COc1ccc(Cl)cc1C#Cc1ccncc1
InChIKey: DGHOTJUDTABTIB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 287.7, ALogP 2.6, HBA 3, HBD 1, PSA 59.42, QED 0.88
Compound (SMILES): Cc1ncccc1C#Cc1cc(Cl)ccc1OCC(=O)O
InChIKey: NFUCTZFQQBTDRX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 301.73, ALogP 2.91, HBA 3, HBD 1, PSA 59.42, QED 0.89
Compound (SMILES): Cc1ccncc1C#Cc1cc(Cl)ccc1OCC(=O)O
InChIKey: UAIZSURQTZCTIV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 301.73, ALogP 2.91, HBA 3, HBD 1, PSA 59.42, QED 0.89
Compound (SMILES): CCCc1ccncc1C#Cc1cc(Cl)ccc1OCC(=O)O
InChIKey: UQFPRGCRVZIQJL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 329.78, ALogP 3.55, HBA 3, HBD 1, PSA 59.42, QED 0.85
Compound (SMILES): CC(C)Cc1ccncc1C#Cc1cc(Cl)ccc1OCC(=O)O
InChIKey: PXIOUKFUJZNOKF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 343.81, ALogP 3.8, HBA 3, HBD 1, PSA 59.42, QED 0.84
Compound (SMILES): CCCCCCc1ccncc1C#Cc1cc(Cl)ccc1OCC(=O)O
InChIKey: USAZAELHYDZAMM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 371.86, ALogP 4.72, HBA 3, HBD 1, PSA 59.42, QED 0.54
Compound (SMILES): Cc1cc[n+]([O-])cc1C#Cc1cc(Cl)ccc1OCC(=O)O
InChIKey: BFAWAAIREGIELI-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 317.73, ALogP 2.15, HBA 3, HBD 1, PSA 73.47, QED 0.53
Compound (SMILES): CS(=O)(=O)c1cccc(C#Cc2cc(Cl)ccc2OCC(=O)O)c1
InChIKey: JMRXNOXXEJZBMU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 364.81, ALogP 2.61, HBA 4, HBD 1, PSA 80.67, QED 0.84
Compound (SMILES): Cc1nc(SCC(=O)[C@@]2(OC(=O)c3ccco3)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)sc1C
InChIKey: MRXLXWSIZBVXHV-GXZDQMACSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor in human HepG2 cells assessed as induction of tyrosine amino transferase
Measurement: EC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 583.77, ALogP 6.11, HBA 9, HBD 1, PSA 106.7, QED 0.32
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(OC(=O)c1ccco1)C(=O)CSc1nc2ccccc2s1
InChIKey: FMDLAZKDTJFMNF-XRPUJFATSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor in human HepG2 cells assessed as induction of tyrosine amino transferase
Measurement: EC50 = 50.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 603.76, ALogP 6.43, HBA 9, HBD 1, PSA 106.7, QED 0.25
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(OC(=O)c1ccco1)C(=O)CSc1nccc2ccccc12
InChIKey: PVBUPXIEEZIFSQ-YZNPEPIVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-stimulated IL-6 cytokine synthesis
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 597.73, ALogP 6.36, HBA 8, HBD 1, PSA 106.7, QED 0.26
Compound (SMILES): Cc1ccnc(SCC(=O)[C@@]2(OC(=O)c3ccco3)CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)n1
InChIKey: KSRIKGOILKPPNR-GXZDQMACSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-stimulated IL-6 cytokine synthesis
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 562.69, ALogP 4.91, HBA 9, HBD 1, PSA 119.59, QED 0.3
Compound (SMILES): Cc1ccc2c(c1)c(Sc1ccccc1)c(C)n2CC(=O)O
InChIKey: PDLCIHCFWCWZDA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 311.41, ALogP 4.49, HBA 3, HBD 1, PSA 42.23, QED 0.77
Compound (SMILES): Cc1ccc2c(c1)c(Sc1ccc(Cl)cc1)c(C)n2CC(=O)O
InChIKey: BVKCMKBKPMUHOY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 345.85, ALogP 5.15, HBA 3, HBD 1, PSA 42.23, QED 0.71
Compound (SMILES): Cc1c(Sc2ccc(Cl)cc2)c2cc(Cl)ccc2n1CC(=O)O
InChIKey: XYCNWYSSGJBPJP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 366.27, ALogP 5.49, HBA 3, HBD 1, PSA 42.23, QED 0.66
Compound (SMILES): O=C(O)Cn1cc(Sc2ccc(Cl)cc2)c2cc(Cl)ccc21
InChIKey: YTGIJKGBSQTBIO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 352.24, ALogP 5.18, HBA 3, HBD 1, PSA 42.23, QED 0.7
Compound (SMILES): Cc1c(Sc2ccc(Cl)cc2)c2cc(Cl)ccc2n1C(C)C(=O)O
InChIKey: GVHRZHLSKWKBKG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 380.3, ALogP 6.05, HBA 3, HBD 1, PSA 42.23, QED 0.6
Compound (SMILES): Cc1c(Sc2ccc(Cl)cc2)c2cc(Cl)ccc2n1Cc1nnn[nH]1
InChIKey: IHWBEKKAAGZHBT-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor
Measurement: IC50 = 1468 nM (pChEMBL 5.829999923706055)
Descriptors: MW 390.3, ALogP 4.97, HBA 5, HBD 1, PSA 59.39, QED 0.53
Compound (SMILES): Cc1c(Sc2ccc(Cl)cc2)c2cccc(Cl)c2n1CC(=O)O
InChIKey: UDYKRMHOQKAQNZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 366.27, ALogP 5.49, HBA 3, HBD 1, PSA 42.23, QED 0.66
Compound (SMILES): Cc1c(Sc2ccc(Cl)cc2)c2ccc(Cl)cc2n1CC(=O)O
InChIKey: YSBNMIAQDHUQBL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 366.27, ALogP 5.49, HBA 3, HBD 1, PSA 42.23, QED 0.66
Compound (SMILES): Cc1c(Sc2ccc(Cl)cc2)c2c(Cl)cccc2n1CC(=O)O
InChIKey: VDGALQGVARKWPY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 366.27, ALogP 5.49, HBA 3, HBD 1, PSA 42.23, QED 0.66
Compound (SMILES): Cc1c(Sc2ccc(Cl)cc2)c2cc(F)ccc2n1CC(=O)O
InChIKey: URTJMIVKGVYGCU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 349.81, ALogP 4.98, HBA 3, HBD 1, PSA 42.23, QED 0.72
Compound (SMILES): Cc1c(F)ccc2c1c(Sc1ccc(Cl)cc1)c(C)n2CC(=O)O
InChIKey: VAJPAWXFYKFUMH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 363.84, ALogP 5.29, HBA 3, HBD 1, PSA 42.23, QED 0.68
Compound (SMILES): Cc1c(Sc2ccc(Cl)cc2)c2c(C#N)c(Cl)ccc2n1CC(=O)O
InChIKey: YPACYKQXMOHNAV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 391.28, ALogP 5.36, HBA 4, HBD 1, PSA 66.02, QED 0.65
Compound (SMILES): Cc1c(Sc2ccc(Cl)cc2)c2cc(Cl)c(C#N)cc2n1CC(=O)O
InChIKey: UEPKUIFQQPXWRU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 391.28, ALogP 5.36, HBA 4, HBD 1, PSA 66.02, QED 0.65
Compound (SMILES): Cc1c(Sc2ccc(Cl)cc2)c2ccc(S(C)(=O)=O)cc2n1CC(=O)O
InChIKey: VBNVWLWDXYXHRY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 409.92, ALogP 4.24, HBA 5, HBD 1, PSA 76.37, QED 0.68
Compound (SMILES): Cc1c(Sc2ccc(Cl)cc2)c2cc(S(C)(=O)=O)ccc2n1CC(=O)O
InChIKey: SYOJEOWVUQELIW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 409.92, ALogP 4.24, HBA 5, HBD 1, PSA 76.37, QED 0.68
Compound (SMILES): Cc1c(Sc2ccc(Cl)cc2)c2c(S(C)(=O)=O)cccc2n1CC(=O)O
InChIKey: SUEIBJUAZVZPQG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 409.92, ALogP 4.24, HBA 5, HBD 1, PSA 76.37, QED 0.68
Compound (SMILES): Cc1c(Sc2ccc(Cl)cc2)c2c(NS(C)(=O)=O)cccc2n1CC(=O)O
InChIKey: PNYMKZXVOIBSMP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 424.93, ALogP 4.21, HBA 5, HBD 2, PSA 88.4, QED 0.62
Compound (SMILES): CC(=O)Nc1cccc2c1c(Sc1ccc(Cl)cc1)c(C)n2CC(=O)O
InChIKey: JWYIGNODXSRKGP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 388.88, ALogP 4.8, HBA 4, HBD 2, PSA 71.33, QED 0.66
Compound (SMILES): CCN(C(C)=O)c1cccc2c1c(Sc1ccc(Cl)cc1)c(C)n2CC(=O)O
InChIKey: TVVYPBGDVRJEIC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 416.93, ALogP 5.21, HBA 4, HBD 1, PSA 62.54, QED 0.6
Compound (SMILES): CNC(=O)c1cccc2c1c(Sc1ccc(Cl)cc1)c(C)n2CC(=O)O
InChIKey: HJYPGIVRQSXSLB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 388.88, ALogP 4.2, HBA 4, HBD 2, PSA 71.33, QED 0.69
Compound (SMILES): CC(=O)Nc1ccc2c(c1)c(Sc1ccc(Cl)cc1)c(C)n2CC(=O)O
InChIKey: GIKLOMGMVNCZNU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 388.88, ALogP 4.8, HBA 4, HBD 2, PSA 71.33, QED 0.66
Compound (SMILES): Cc1c(Sc2ccc(Cl)cc2)c2c(-c3nccs3)cccc2n1CC(=O)O
InChIKey: JRZXELXZWIBGLD-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 414.94, ALogP 5.96, HBA 5, HBD 1, PSA 55.12, QED 0.44
Compound (SMILES): Cc1c(Sc2ccc(Cl)cc2)c2c(-c3ccccc3)cccc2n1CC(=O)O
InChIKey: SKJAIFGOCYTZIP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 407.92, ALogP 6.51, HBA 3, HBD 1, PSA 42.23, QED 0.41
Compound (SMILES): Cc1c(Sc2ccc(Cl)cc2)c2cc(-c3ccccc3)ccc2n1CC(=O)O
InChIKey: QPZCNPOQSRZYOA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 407.92, ALogP 6.51, HBA 3, HBD 1, PSA 42.23, QED 0.41
Compound (SMILES): Cc1c(Sc2ccc(Cl)cc2)c2c(-c3cnccn3)cccc2n1CC(=O)O
InChIKey: MHBLRRVMUPLWSD-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 409.9, ALogP 5.3, HBA 5, HBD 1, PSA 68.01, QED 0.48
Compound (SMILES): Cc1ccc2c(c1)c(Sc1cccc(Cl)c1)c(C)n2CC(=O)O
InChIKey: FFCUWXVMSDAPAN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 345.85, ALogP 5.15, HBA 3, HBD 1, PSA 42.23, QED 0.71
Compound (SMILES): Cc1ccc2c(c1)c(Sc1ccccc1Cl)c(C)n2CC(=O)O
InChIKey: SHWWFGVUTSBGRN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 345.85, ALogP 5.15, HBA 3, HBD 1, PSA 42.23, QED 0.71
Compound (SMILES): Cc1ccc2c(c1)c(Sc1ccc(S(C)(=O)=O)cc1)c(C)n2CC(=O)O
InChIKey: KQHIXPPVIKOOLR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 389.5, ALogP 3.9, HBA 5, HBD 1, PSA 76.37, QED 0.72
Compound (SMILES): COc1ccc(Sc2c(C)n(CC(=O)O)c3ccc(C)cc23)cc1
InChIKey: RDWNQKGVOHYXCK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 341.43, ALogP 4.5, HBA 4, HBD 1, PSA 51.46, QED 0.74
Compound (SMILES): Cc1ccc2c(c1)c([S+]([O-])c1ccc(Cl)cc1)c(C)n2CC(=O)O
InChIKey: DNEDPPSLQNDMAL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 361.85, ALogP 4.16, HBA 3, HBD 1, PSA 65.29, QED 0.71
Compound (SMILES): Cc1ccc2c(c1)c(S(=O)(=O)c1ccc(Cl)cc1)c(C)n2CC(=O)O
InChIKey: SFZUWPLSLIVZMS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 377.85, ALogP 3.83, HBA 4, HBD 1, PSA 76.37, QED 0.75
Compound (SMILES): Cc1c(S(=O)(=O)c2ccc(Cl)cc2)c2cc(F)ccc2n1CC(=O)O
InChIKey: AQXNOXJAJOOFPU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 381.81, ALogP 3.66, HBA 4, HBD 1, PSA 76.37, QED 0.75
Compound (SMILES): COc1cccc(S(=O)(=O)c2c(C)n(CC(=O)O)c3ccc(C)cc23)c1
InChIKey: LTZIPSVUUPYNGF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 373.43, ALogP 3.18, HBA 5, HBD 1, PSA 85.6, QED 0.74
Compound (SMILES): CC(=O)Nc1cccc2c1c(S(=O)(=O)c1ccc(Cl)cc1)c(C)n2CC(=O)O
InChIKey: HVQKOBAIHCZZMN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 420.87, ALogP 3.48, HBA 5, HBD 2, PSA 105.47, QED 0.66
Compound (SMILES): Cc1c(S(=O)(=O)c2ccc(Cl)cc2)c2c(NS(C)(=O)=O)cccc2n1CC(=O)O
InChIKey: CNMKJYVZCCEGHW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 456.93, ALogP 2.89, HBA 6, HBD 2, PSA 122.54, QED 0.59
Compound (SMILES): Cc1ccc2c(c1)c(S(=O)(=O)c1ccccc1Cl)c(C)n2CC(=O)O
InChIKey: FHWUZSJSQKGOMJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 377.85, ALogP 3.83, HBA 4, HBD 1, PSA 76.37, QED 0.75
Compound (SMILES): Cc1ccc2c(c1)c(S(=O)(=O)c1cccc(Cl)c1)c(C)n2CC(=O)O
InChIKey: JFCZSBJDIZUXLZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 377.85, ALogP 3.83, HBA 4, HBD 1, PSA 76.37, QED 0.75
Compound (SMILES): Cc1ccc2c(c1)c(S(=O)(=O)c1c(Cl)cccc1Cl)c(C)n2CC(=O)O
InChIKey: QNJFGASBHPJLDO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 412.29, ALogP 4.48, HBA 4, HBD 1, PSA 76.37, QED 0.69
Compound (SMILES): Cc1c(Oc2ccc(Cl)cc2)c2cc(F)ccc2n1CC(=O)O
InChIKey: VHTADBIQRDFSEO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 333.75, ALogP 4.62, HBA 3, HBD 1, PSA 51.46, QED 0.76
Compound (SMILES): Cc1c(Oc2ccc(Cl)cc2)c2cc(C(F)(F)F)ccc2n1CC(=O)O
InChIKey: MOMVCWJBFVNKBI-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 383.75, ALogP 5.5, HBA 3, HBD 1, PSA 51.46, QED 0.65
Compound (SMILES): Cc1c(Oc2ccc(Cl)cc2)c2c(NS(C)(=O)=O)cccc2n1CC(=O)O
InChIKey: YYXNJDGFOGUERM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 408.86, ALogP 3.85, HBA 5, HBD 2, PSA 97.63, QED 0.65
Compound (SMILES): CC(=O)Nc1cccc2c1c(Oc1ccc(Cl)cc1)c(C)n2CC(=O)O
InChIKey: KVULPJIQOUYTAM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 372.81, ALogP 4.44, HBA 4, HBD 2, PSA 80.56, QED 0.69
Compound (SMILES): CCS(=O)(=O)c1ccc(Oc2c(C)n(CC(=O)O)c3ccc(C(F)(F)F)cc23)cc1
InChIKey: QWEDSNMFNSHPJW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 441.43, ALogP 4.64, HBA 5, HBD 1, PSA 85.6, QED 0.6
Compound (SMILES): CCS(=O)(=O)Nc1cccc2c1c(Oc1ccc(Cl)cc1)c(C)n2CC(=O)O
InChIKey: CMGUAOOJGFBGME-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 422.89, ALogP 4.24, HBA 5, HBD 2, PSA 97.63, QED 0.59
Compound (SMILES): Cc1c(Oc2ccc(Cl)cc2)c2c(-c3ccccc3)cccc2n1CC(=O)O
InChIKey: PBGVYGZYNYDMMO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 391.85, ALogP 6.15, HBA 3, HBD 1, PSA 51.46, QED 0.44
Compound (SMILES): Cc1ccc2c(n1)c(Sc1ccc(Cl)cc1)c(C)n2CC(=O)O
InChIKey: RGLMTNLVFGMAHA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 346.84, ALogP 4.54, HBA 4, HBD 1, PSA 55.12, QED 0.75
Compound (SMILES): Cc1c(Sc2ccc(Cl)cc2)c2c(Cl)nccc2n1CC(=O)O
InChIKey: XEYDGQLGRXJVCH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 367.26, ALogP 4.89, HBA 4, HBD 1, PSA 55.12, QED 0.67
Compound (SMILES): Cn1c(CC(=O)O)c(Sc2ccccc2)c2ccccc21
InChIKey: BOALVBYVTVEEQS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor
Measurement: IC50 = 794 nM (pChEMBL 6.099999904632568)
Descriptors: MW 297.38, ALogP 3.96, HBA 3, HBD 1, PSA 42.23, QED 0.79
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(=O)n(C)n2)cc1
InChIKey: OLADFXRHWWGOMN-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human H3R expressed in CHO cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 297.4, ALogP 2.47, HBA 4, HBD 0, PSA 38.13, QED 0.87
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(=O)[nH]n2)cc1
InChIKey: CMELSLWOMXYKFN-CYBMUJFWSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human H3R expressed in CHO cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 283.37, ALogP 2.46, HBA 3, HBD 1, PSA 48.99, QED 0.94
Compound (SMILES): Cn1nc(-c2ccc(CCN3CCCC3)cc2)ccc1=O
InChIKey: LDXDTQGGVQBLFC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human H3R expressed in CHO cells
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 283.38, ALogP 2.09, HBA 4, HBD 0, PSA 38.13, QED 0.86
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(=O)n(-c3ccccc3)n2)cc1
InChIKey: XIWFPNSSTOCGHV-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human H3R expressed in CHO cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 359.47, ALogP 3.93, HBA 4, HBD 0, PSA 38.13, QED 0.69
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(=O)n(-c3ccc(F)cc3)n2)cc1
InChIKey: KTXVIHVCQVKSMA-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human H3R expressed in CHO cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 377.46, ALogP 4.07, HBA 4, HBD 0, PSA 38.13, QED 0.67
Compound (SMILES): OC[C@H]1O[C@H](OCc2cn(-c3ccc(F)cc3)nn2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: FHWVWIGGLADQJG-MRLBHPIUSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia coli HM125 assessed as inhibition of streptavidin-horseradish peroxidase conjugated TM-PAA polymer binding after 3 hrs by spectrophotometry
Measurement: IC50 = 778 nM (pChEMBL 6.110000133514404)
Descriptors: MW 355.32, ALogP -1.28, HBA 9, HBD 4, PSA 130.09, QED 0.52
Compound (SMILES): OC[C@H]1O[C@H](OCc2cn(-c3cccc(F)c3)nn2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: INZJAGSIEHLXIY-MRLBHPIUSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia coli HM125 assessed as inhibition of streptavidin-horseradish peroxidase conjugated TM-PAA polymer binding after 3 hrs by spectrophotometry
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 355.32, ALogP -1.28, HBA 9, HBD 4, PSA 130.09, QED 0.52
Compound (SMILES): COc1ccc(-n2cc(CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)cc1
InChIKey: OHZPDGBVPDKTGU-OWYFMNJBSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia coli HM125 assessed as inhibition of streptavidin-horseradish peroxidase conjugated TM-PAA polymer binding after 3 hrs by spectrophotometry
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 367.36, ALogP -1.41, HBA 10, HBD 4, PSA 139.32, QED 0.48
Compound (SMILES): COc1cccc(Cn2cc(CCO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)c1
InChIKey: RTACJBFLOGTBQU-ZBRFXRBCSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia coli HM125 assessed as inhibition of streptavidin-horseradish peroxidase conjugated TM-PAA polymer binding after 3 hrs by spectrophotometry
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 395.41, ALogP -1.31, HBA 10, HBD 4, PSA 139.32, QED 0.43
Compound (SMILES): O=[N+]([O-])c1ccc(-n2cc(CCO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)cc1
InChIKey: DGNCIOKJDPOOAI-OWYFMNJBSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia coli HM125 assessed as inhibition of streptavidin-horseradish peroxidase conjugated TM-PAA polymer binding after 3 hrs by spectrophotometry
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 396.36, ALogP -1.47, HBA 11, HBD 4, PSA 173.23, QED 0.32
Compound (SMILES): OC[C@H]1O[C@H](OCCc2cn(-c3ccncc3)nn2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: ZGLKUQMVEMOSLT-MRLBHPIUSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia coli HM125 assessed as inhibition of streptavidin-horseradish peroxidase conjugated TM-PAA polymer binding after 3 hrs by spectrophotometry
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 352.35, ALogP -1.98, HBA 10, HBD 4, PSA 142.98, QED 0.46
Compound (SMILES): OC[C@H]1O[C@H](OCCc2cn(-c3ccc(F)cc3)nn2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: GCCNZCZFHXWVLN-OWYFMNJBSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia coli HM125 assessed as inhibition of streptavidin-horseradish peroxidase conjugated TM-PAA polymer binding after 3 hrs by spectrophotometry
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 369.35, ALogP -1.23, HBA 9, HBD 4, PSA 130.09, QED 0.5
Compound (SMILES): OC[C@H]1O[C@H](n2cc(-c3ccccc3)nn2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: SLCZDPXCZLKLKY-DGTMBMJNSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia coli HM125 assessed as inhibition of streptavidin-horseradish peroxidase conjugated TM-PAA polymer binding after 3 hrs by spectrophotometry
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 307.31, ALogP -1.08, HBA 8, HBD 4, PSA 120.86, QED 0.57
Compound (SMILES): Cc1ccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)cc1
InChIKey: GPKJBGDVSSJYIY-MRLBHPIUSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia coli HM125 assessed as inhibition of streptavidin-horseradish peroxidase conjugated TM-PAA polymer binding after 3 hrs by spectrophotometry
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 321.33, ALogP -0.77, HBA 8, HBD 4, PSA 120.86, QED 0.59
Compound (SMILES): OC[C@H]1O[C@H](n2cc(-c3cccc(Cl)c3)nn2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: WWUBHMLFHDHPMD-DGTMBMJNSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia coli HM125 assessed as inhibition of streptavidin-horseradish peroxidase conjugated TM-PAA polymer binding after 3 hrs by spectrophotometry
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 341.75, ALogP -0.43, HBA 8, HBD 4, PSA 120.86, QED 0.6
Compound (SMILES): OC[C@H]1O[C@H](n2cc(-c3ccc(C(F)(F)F)cc3)nn2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: FPLARQHVEGXNTM-DGTMBMJNSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia coli HM125 assessed as inhibition of streptavidin-horseradish peroxidase conjugated TM-PAA polymer binding after 3 hrs by spectrophotometry
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 375.3, ALogP -0.06, HBA 8, HBD 4, PSA 120.86, QED 0.59
Compound (SMILES): OC[C@H]1O[C@H](n2cc(-c3cccnc3)nn2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: PFQUNHCEXAFDEN-BNDIWNMDSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia coli HM125 assessed as inhibition of streptavidin-horseradish peroxidase conjugated TM-PAA polymer binding after 3 hrs by spectrophotometry
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 308.29, ALogP -1.69, HBA 9, HBD 4, PSA 133.75, QED 0.53
Compound (SMILES): OC[C@H]1O[C@H](Cn2cc(-c3ccccc3)nn2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: BMWACJTUWHVHNW-KJWHEZOQSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia coli HM125 assessed as inhibition of streptavidin-horseradish peroxidase conjugated TM-PAA polymer binding after 3 hrs by spectrophotometry
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 321.33, ALogP -1.21, HBA 8, HBD 4, PSA 120.86, QED 0.56
Compound (SMILES): Cc1ccc(-c2cn(C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)cc1
InChIKey: FCPIPOVWEMZULO-OXGONZEZSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia coli HM125 assessed as inhibition of streptavidin-horseradish peroxidase conjugated TM-PAA polymer binding after 3 hrs by spectrophotometry
Measurement: IC50 = 565 nM (pChEMBL 6.25)
Descriptors: MW 335.36, ALogP -0.9, HBA 8, HBD 4, PSA 120.86, QED 0.57
Compound (SMILES): OC[C@H]1O[C@H](Cn2cc(-c3cccc(Cl)c3)nn2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: PRNLALZXUFVFSF-KJWHEZOQSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia coli HM125 assessed as inhibition of streptavidin-horseradish peroxidase conjugated TM-PAA polymer binding after 3 hrs by spectrophotometry
Measurement: IC50 = 639 nM (pChEMBL 6.190000057220459)
Descriptors: MW 355.78, ALogP -0.56, HBA 8, HBD 4, PSA 120.86, QED 0.58
Compound (SMILES): OC[C@H]1O[C@H](Cn2cc(-c3ccc(C(F)(F)F)cc3)nn2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: KWBFSKLNZPGOPH-KJWHEZOQSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia coli HM125 assessed as inhibition of streptavidin-horseradish peroxidase conjugated TM-PAA polymer binding after 3 hrs by spectrophotometry
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 389.33, ALogP -0.19, HBA 8, HBD 4, PSA 120.86, QED 0.57
Compound (SMILES): OC[C@H]1O[C@H](Cn2cc(-c3cccnc3)nn2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: WFOUFLABRMYNEG-DHGKCCLASA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia coli HM125 assessed as inhibition of streptavidin-horseradish peroxidase conjugated TM-PAA polymer binding after 3 hrs by spectrophotometry
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 322.32, ALogP -1.82, HBA 9, HBD 4, PSA 133.75, QED 0.52
Compound (SMILES): OC[C@H]1O[C@H](Cn2cc(COc3ccccc3)nn2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: QEALGGNWRGOGDN-OXGONZEZSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia coli HM125 assessed as inhibition of streptavidin-horseradish peroxidase conjugated TM-PAA polymer binding after 3 hrs by spectrophotometry
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 351.36, ALogP -1.3, HBA 9, HBD 4, PSA 130.09, QED 0.51
Compound (SMILES): COc1ccc(-c2c(O)c3ccccc3oc2=O)cc1
InChIKey: CERHCYIDWGTRQA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus-infected BTI insect cells assessed as using transformed p-tyramine after 15 mins by fluorimetric assay
Measurement: IC50 = 69590 nM (pChEMBL 4.159999847412109)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.73
Compound (SMILES): CC(C)(C)c1cc(C(=O)Nc2nc(CN)cs2)n(Cc2ccccc2)n1
InChIKey: XCKWZWHQTKSVSW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2-mediated phencetin o-de-ethylation in human liver microsomes by LCMS analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 369.49, ALogP 3.4, HBA 6, HBD 2, PSA 85.83, QED 0.72
Compound (SMILES): O=C1c2ccccc2C2=NCCc3cccc1c32
InChIKey: SWXXZNFUWOJCOC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine after 15 mins by amplex red assay
Measurement: IC50 = 27320 nM (pChEMBL 4.559999942779541)
Descriptors: MW 233.27, ALogP 2.62, HBA 2, HBD 0, PSA 29.43, QED 0.59
Compound (SMILES): COc1cc2c3c(c1O)C(=O)c1ccccc1C3=NCC2
InChIKey: GJEMRFWBQJIZTR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine after 15 mins by amplex red assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 279.3, ALogP 2.34, HBA 4, HBD 1, PSA 58.89, QED 0.74
Compound (SMILES): COc1cc2ccnc3c2c(c1O)C(=O)c1ccccc1-3
InChIKey: SAGDKDKLSFQMAJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine after 15 mins by amplex red assay
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 277.28, ALogP 3.16, HBA 4, HBD 1, PSA 59.42, QED 0.58
Compound (SMILES): O=C1c2ccccc2-c2nccc3cc(O)cc1c23
InChIKey: YIFJSIDSHVJPGC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by Amplex red fluorescence based microplate reader assay
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 247.25, ALogP 3.15, HBA 3, HBD 1, PSA 50.19, QED 0.52
Compound (SMILES): COC1=Cc2ccnc3c2c(cc2ccccc23)C1=O
InChIKey: JCEMBQMSQCZTGZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine after 15 mins by amplex red assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 261.28, ALogP 3.57, HBA 3, HBD 0, PSA 39.19, QED 0.63
Compound (SMILES): COc1cc2c3c(c1)C(=O)C1=C(CCCC1)C3=NCC2
InChIKey: MUHDXUJYSHTVMF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine after 15 mins by amplex red assay
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 267.33, ALogP 3.11, HBA 3, HBD 0, PSA 38.66, QED 0.78
Compound (SMILES): COc1cc2c3c(c1)C(O)c1ccccc1C3NCC2
InChIKey: JDANGUZHAQZTQA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine after 15 mins by amplex red assay
Measurement: IC50 = 9810 nM (pChEMBL 5.010000228881836)
Descriptors: MW 267.33, ALogP 2.33, HBA 3, HBD 2, PSA 41.49, QED 0.83
Compound (SMILES): BrC1=NOC2(C1)CN1CCC2CC1.O=C(O)/C=C/C(=O)O
InChIKey: ZIZFHQCQMIICGK-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat cortical membranes by gamma counting
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 245.12, ALogP 1.58, HBA 3, HBD 0, PSA 24.83, QED 0.65
Compound (SMILES): COC1=NOC2(C1)CN1CCC2CC1.O=C(O)/C=C/C(=O)O
InChIKey: AHWAVMPYZDAZEL-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat cortical membranes by gamma counting
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 196.25, ALogP 0.83, HBA 4, HBD 0, PSA 34.06, QED 0.58
Compound (SMILES): O=C(O)/C=C/C(=O)O.c1ccc(C2=NOC3(C2)CN2CCC3CC2)cc1
InChIKey: FWMURATWHGLMJV-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat cortical membranes by gamma counting
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 242.32, ALogP 2.28, HBA 3, HBD 0, PSA 24.83, QED 0.75
Compound (SMILES): C[N+]12CCC(CC1)C1(CC(Br)=NO1)C2.[I-]
InChIKey: AVZFONQTENQFLU-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat cortical membranes by gamma counting
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 260.15, ALogP 1.72, HBA 2, HBD 0, PSA 21.59, QED 0.61
Compound (SMILES): COC1=NOC2(C1)C[N+]1(C)CCC2CC1.[I-]
InChIKey: DRIRMCQWRKVKQR-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat cortical membranes by gamma counting
Measurement: Ki = 91.4 nM (pChEMBL 7.039999961853027)
Descriptors: MW 211.28, ALogP 0.98, HBA 3, HBD 0, PSA 30.82, QED 0.56
Compound (SMILES): BrC1=NOC2(C1)CN1CCC2C1.O=C(O)/C=C/C(=O)O
InChIKey: SGZZTQJOJMGLBN-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat cortical membranes by gamma counting
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 231.09, ALogP 1.19, HBA 3, HBD 0, PSA 24.83, QED 0.63
Compound (SMILES): COC1=NOC2(C1)CN1CCC2C1.O=C(O)/C=C/C(=O)O
InChIKey: XWVBMZVJXIOASZ-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat cortical membranes by gamma counting
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 182.22, ALogP 0.44, HBA 4, HBD 0, PSA 34.06, QED 0.54
Compound (SMILES): O=C(O)/C=C/C(=O)O.c1ccc(C2=NOC3(C2)CN2CCC3C2)cc1
InChIKey: HVAOBNHIUWEPBC-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat cortical membranes by gamma counting
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 228.29, ALogP 1.89, HBA 3, HBD 0, PSA 24.83, QED 0.73
Compound (SMILES): C[N+]12CCC(C1)C1(CC(Br)=NO1)C2.[I-]
InChIKey: DHEVTKUOVOVUBZ-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat cortical membranes by gamma counting
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 246.13, ALogP 1.33, HBA 2, HBD 0, PSA 21.59, QED 0.59
Compound (SMILES): COC1=NOC2(C1)C[N+]1(C)CCC2C1.[I-]
InChIKey: IUZLHXYWTXOOIK-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat cortical membranes by gamma counting
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 197.26, ALogP 0.59, HBA 3, HBD 0, PSA 30.82, QED 0.53
Compound (SMILES): C[N+]12CCC(C1)C1(CC(c3ccccc3)=NO1)C2.[I-]
InChIKey: ODWPXBGYCOJOPP-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat cortical membranes by gamma counting
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 243.33, ALogP 2.03, HBA 2, HBD 0, PSA 21.59, QED 0.69
Compound (SMILES): CN1CCCC2(CC(Br)=NO2)C1.O=C(O)/C=C/C(=O)O
InChIKey: IVQFVBNZZCYZBY-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat cortical membranes by gamma counting
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 233.11, ALogP 1.58, HBA 3, HBD 0, PSA 24.83, QED 0.63
Compound (SMILES): COC1=NOC2(CCCN(C)C2)C1.O=C(O)/C=C/C(=O)O
InChIKey: KCZUBBDTCVRYQR-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat cortical membranes by gamma counting
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 184.24, ALogP 0.83, HBA 4, HBD 0, PSA 34.06, QED 0.56
Compound (SMILES): CN1CCCC2(CC(c3ccccc3)=NO2)C1.O=C(O)/C=C/C(=O)O
InChIKey: VVKYJUOBQHCBQX-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat cortical membranes by gamma counting
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 230.31, ALogP 2.28, HBA 3, HBD 0, PSA 24.83, QED 0.74
Compound (SMILES): C[N+]1(C)CCCC2(CC(Br)=NO2)C1.[I-]
InChIKey: CAAWGAQQHVAQQD-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat cortical membranes by gamma counting
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 248.14, ALogP 1.72, HBA 2, HBD 0, PSA 21.59, QED 0.6
Compound (SMILES): COC1=NOC2(CCC[N+](C)(C)C2)C1.[I-]
InChIKey: FCVDHAMTNYMRDI-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat cortical membranes by gamma counting
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 199.27, ALogP 0.98, HBA 3, HBD 0, PSA 30.82, QED 0.54
Compound (SMILES): C[N+]1(C)CCCC2(CC(c3ccccc3)=NO2)C1.[I-]
InChIKey: PQUGQSUMHSDWPO-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat cortical membranes by gamma counting
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 245.35, ALogP 2.42, HBA 2, HBD 0, PSA 21.59, QED 0.7
Compound (SMILES): BrC1=NOC2(CCCNC2)C1.O=C(O)/C=C/C(=O)O
InChIKey: XLHVGALCMFSQNT-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat cortical membranes by gamma counting
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 219.08, ALogP 1.24, HBA 3, HBD 1, PSA 33.62, QED 0.66