lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nn(C2CCCC2)c(C)c1S(=O)(=O)N[C@@H](C)COc1cccc2cnccc12
InChIKey: BMGTYALTBIRRBF-HNNXBMFYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor by fluorescence polarization assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 428.56, ALogP 3.91, HBA 6, HBD 1, PSA 86.11, QED 0.62
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1S(=O)(=O)N[C@@H](C)COc1cccc2cnccc12
InChIKey: MXYPBCYZALCSFW-INIZCTEOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor by fluorescence polarization assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 436.54, ALogP 3.78, HBA 6, HBD 1, PSA 86.11, QED 0.48
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)COc2cccc3c2cnn3-c2ccc(F)cc2)c(C)c1
InChIKey: SUTGKZMAEPWILY-IBGZPJMESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor by fluorescence polarization assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 467.57, ALogP 4.84, HBA 5, HBD 1, PSA 73.22, QED 0.42
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cccc3c2cnn3-c2ccc(F)cc2)c(C)c1
InChIKey: NMWIJNGJMPMFQG-IBGZPJMESA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor (unknown origin)
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 466.58, ALogP 4.87, HBA 5, HBD 2, PSA 76.02, QED 0.41
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cccc3c2cnn3-c2ccc(F)nc2)c(C)c1
InChIKey: LPHVQLUOXSQBIZ-SFHVURJKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor by fluorescence polarization assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 467.57, ALogP 4.26, HBA 6, HBD 2, PSA 88.91, QED 0.4
Compound (SMILES): Cc1cccc(-n2ncc3c(NC[C@H](C)NS(=O)(=O)c4c(C)cc(C)cc4C)cccc32)c1
InChIKey: PIUWNHSAIGGEMZ-NRFANRHFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor by fluorescence polarization assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 462.62, ALogP 5.04, HBA 5, HBD 2, PSA 76.02, QED 0.4
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cccc3c2cnn3-c2ccccc2)c(C)c1
InChIKey: AGWBORIZLLWBNO-FQEVSTJZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human Chago K1 cells assessed as gene transrepression by Lac-Z reporter gene assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 448.59, ALogP 4.73, HBA 5, HBD 2, PSA 76.02, QED 0.43
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cccc3c2cnn3-c2cncnc2)c(C)c1
InChIKey: RDKUWKQHYBBWNX-SFHVURJKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor by fluorescence polarization assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 450.57, ALogP 3.52, HBA 7, HBD 2, PSA 101.8, QED 0.45
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cccc3c2cnn3-c2cccnc2)c(C)c1
InChIKey: VYFMOCBMVCTLNE-IBGZPJMESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human PBMC assessed as inhibition of LPS-stimulated TNF-alpha release
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 449.58, ALogP 4.12, HBA 6, HBD 2, PSA 88.91, QED 0.44
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cccc3c2cnn3-c2ccc(Cl)cc2)c(C)c1
InChIKey: VCQHAAIFVBBOLJ-IBGZPJMESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor by fluorescence polarization assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 483.04, ALogP 5.38, HBA 5, HBD 2, PSA 76.02, QED 0.37
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cccc3c2cnn3-c2ccc(F)c(C)c2)c(C)c1
InChIKey: PSMGISUWNBDOLL-FQEVSTJZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor by fluorescence polarization assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 480.61, ALogP 5.18, HBA 5, HBD 2, PSA 76.02, QED 0.38
Compound (SMILES): Cc1ccc(-n2ncc3c(NC[C@H](C)NS(=O)(=O)c4c(C)cc(C)cc4C)cccc32)cc1
InChIKey: SHBLCUUJYNQTSS-NRFANRHFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor by fluorescence polarization assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 462.62, ALogP 5.04, HBA 5, HBD 2, PSA 76.02, QED 0.4
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@H](CNc2cccc3c2cnn3-c2ccc(F)cc2)C(C)C)c(C)c1
InChIKey: HBDNUMAGHBETOL-RUZDIDTESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human PBMC assessed as inhibition of LPS-stimulated TNF-alpha release
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 494.64, ALogP 5.5, HBA 5, HBD 2, PSA 76.02, QED 0.34
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cccc3c2cnn3-c2cccc(F)c2)c(C)c1
InChIKey: DVESYWZMHCDLRA-IBGZPJMESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor by fluorescence polarization assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 466.58, ALogP 4.87, HBA 5, HBD 2, PSA 76.02, QED 0.41
Compound (SMILES): COc1cccc(-n2ncc3c(NC[C@H](C)NS(=O)(=O)c4c(C)cc(C)cc4C)cccc32)c1
InChIKey: VNGDORSEOUWVLI-FQEVSTJZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor by fluorescence polarization assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 478.62, ALogP 4.74, HBA 6, HBD 2, PSA 85.25, QED 0.38
Compound (SMILES): COc1ccc(-n2ncc3c(NC[C@H](C)NS(=O)(=O)c4c(C)cc(C)cc4C)cccc32)cc1
InChIKey: NVIAGCNCVHASTJ-FQEVSTJZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor by fluorescence polarization assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 478.62, ALogP 4.74, HBA 6, HBD 2, PSA 85.25, QED 0.38
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CCc2cccc3c2cnn3-c2ccc(F)cc2)c(C)c1
InChIKey: GAWBCIJNUIGZPQ-FQEVSTJZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor by fluorescence polarization assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 465.59, ALogP 5.39, HBA 4, HBD 1, PSA 63.99, QED 0.4
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(C)CSc2cccc3c2cnn3-c2ccc(F)cc2)c(C)c1
InChIKey: VCCNMRJSVBVZHC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor by fluorescence polarization assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 483.63, ALogP 5.55, HBA 5, HBD 1, PSA 63.99, QED 0.35
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(C)CS(=O)(=O)c2cccc3c2cnn3-c2ccc(F)cc2)c(C)c1
InChIKey: DVBJXHNYGBFVCK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor by fluorescence polarization assay
Measurement: IC50 = 795 nM (pChEMBL 6.099999904632568)
Descriptors: MW 515.63, ALogP 4.23, HBA 6, HBD 1, PSA 98.13, QED 0.4
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(COc2cccc3c2cnn3-c2ccc(F)cc2)C(F)(F)F)c(C)c1
InChIKey: CWOMBRTYXRPCNC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor by fluorescence polarization assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 521.54, ALogP 5.38, HBA 5, HBD 1, PSA 73.22, QED 0.33
Compound (SMILES): Cc1nn(C2CCCC2)c(C)c1S(=O)(=O)N[C@@H](C)CNc1cccc2c1cnn2-c1ccc(F)cc1
InChIKey: MYWYNENZGUSROH-KRWDZBQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor by fluorescence polarization assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 510.64, ALogP 4.87, HBA 7, HBD 2, PSA 93.84, QED 0.35
Compound (SMILES): Cc1nn(C2CCCC2)c(C)c1S(=O)(=O)N[C@@H](C)CNc1cccc2c1cnn2-c1ccc(F)nc1
InChIKey: NUUMMLYSKRRLTQ-INIZCTEOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 511.63, ALogP 4.27, HBA 8, HBD 2, PSA 106.73, QED 0.34
Compound (SMILES): Cc1nn(C2CCCC2)c(C)c1S(=O)(=O)N[C@@H](C)CNc1cccc2c1cnn2-c1ccc(OC(F)(F)F)cc1
InChIKey: CCVBXUUUBLMFPH-KRWDZBQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor by fluorescence polarization assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 576.65, ALogP 5.63, HBA 8, HBD 2, PSA 103.07, QED 0.27
Compound (SMILES): Cc1nn(C2CCCC2)c(C)c1S(=O)(=O)N[C@@H](C)CNc1cccc2c1cnn2-c1ccc(C#N)cc1
InChIKey: MKMJTAAVJXMHJQ-SFHVURJKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor by fluorescence polarization assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 517.66, ALogP 4.6, HBA 8, HBD 2, PSA 117.63, QED 0.35
Compound (SMILES): Cc1nn(C2CCCC2)c(C)c1S(=O)(=O)N[C@@H](C)CNc1cccc2c1cnn2-c1cncnc1
InChIKey: OFWZQRCONYLMBB-INIZCTEOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor by fluorescence polarization assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 494.63, ALogP 3.52, HBA 9, HBD 2, PSA 119.62, QED 0.38
Compound (SMILES): COc1ncc(-n2ncc3c(NC[C@H](C)NS(=O)(=O)c4c(C)nn(C5CCCC5)c4C)cccc32)cn1
InChIKey: DUPKBDGJOZGDOR-INIZCTEOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor by fluorescence polarization assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 524.65, ALogP 3.53, HBA 10, HBD 2, PSA 128.85, QED 0.34
Compound (SMILES): Nc1nc(/C=C/CNC(=O)c2cc3ccccc3[nH]2)c[nH]1
InChIKey: LCRLPZUQHUDMCT-HWKANZROSA-N
Target: Potassium voltage-gated channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09470
Assay: Inhibition of human Kv1.1 expressed in CHO cells at -80 mV holding potential by whole cell automated patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 281.32, ALogP 1.92, HBA 3, HBD 4, PSA 99.59, QED 0.59
Compound (SMILES): Nc1nc(/C=C/CNC(=O)c2cc3cc(F)ccc3[nH]2)c[nH]1
InChIKey: HFMHYLCYABPWMX-OWOJBTEDSA-N
Target: Potassium voltage-gated channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09470
Assay: Inhibition of human Kv1.1 expressed in CHO cells at -80 mV holding potential by whole cell automated patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 299.31, ALogP 2.06, HBA 3, HBD 4, PSA 99.59, QED 0.59
Compound (SMILES): O=C1c2cccc3ccn(c23)CCN1[C@H]1CN2CCC1CC2
InChIKey: IYUQYZMILCFRJI-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [9-methyl-3H]BRL-43694 from human 5-HT3A receptor after overnight incubation by scintillation proximity assay
Measurement: Ki = 67.6 nM (pChEMBL 7.170000076293945)
Descriptors: MW 295.39, ALogP 2.19, HBA 3, HBD 0, PSA 28.48, QED 0.81
Compound (SMILES): O=C1c2cccc3ccn(c23)CCN1[C@@H]1CN2CCC1CC2
InChIKey: IYUQYZMILCFRJI-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [9-methyl-3H]BRL-43694 from human 5-HT3A receptor after overnight incubation by scintillation proximity assay
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 295.39, ALogP 2.19, HBA 3, HBD 0, PSA 28.48, QED 0.81
Compound (SMILES): Cc1cn2c3c(cc(Cl)cc13)C(=O)N([C@@H]1CN3CCC1CC3)CC2
InChIKey: VVNHBZRFRXWLFQ-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [9-methyl-3H]BRL-43694 from human 5-HT3A receptor after overnight incubation by scintillation proximity assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 343.86, ALogP 3.15, HBA 3, HBD 0, PSA 28.48, QED 0.8
Compound (SMILES): O=C1c2cccc3cnn(c23)CCN1[C@@H]1CN2CCC1CC2
InChIKey: MBYAMJFNDALRJQ-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [9-methyl-3H]BRL-43694 from human 5-HT3A receptor after overnight incubation by scintillation proximity assay
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 296.37, ALogP 1.59, HBA 4, HBD 0, PSA 41.37, QED 0.8
Compound (SMILES): O=C1c2cc(F)cc3cnn(c23)CCN1[C@@H]1CN2CCC1CC2
InChIKey: WLINCFBAKQHMPZ-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [9-methyl-3H]BRL-43694 from human 5-HT3A receptor after overnight incubation by scintillation proximity assay
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 314.36, ALogP 1.73, HBA 4, HBD 0, PSA 41.37, QED 0.8
Compound (SMILES): O=C1c2cc(Cl)cc3cnn(c23)CCN1[C@@H]1CN2CCC1CC2
InChIKey: JBVRKZZSTULWTO-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [9-methyl-3H]BRL-43694 from human 5-HT3A receptor after overnight incubation by scintillation proximity assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 330.82, ALogP 2.24, HBA 4, HBD 0, PSA 41.37, QED 0.8
Compound (SMILES): Cc1cc2c3c(cnn3CCN([C@@H]3CN4CCC3CC4)C2=O)c1
InChIKey: RBNIAPFMQOKNBD-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [9-methyl-3H]BRL-43694 from human 5-HT3A receptor after overnight incubation by scintillation proximity assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 310.4, ALogP 1.89, HBA 4, HBD 0, PSA 41.37, QED 0.81
Compound (SMILES): COc1cc2c3c(cnn3CCN([C@@H]3CN4CCC3CC4)C2=O)c1
InChIKey: XDJFTOOYWJXAAZ-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [9-methyl-3H]BRL-43694 from human 5-HT3A receptor after overnight incubation by scintillation proximity assay
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 326.4, ALogP 1.59, HBA 5, HBD 0, PSA 50.6, QED 0.84
Compound (SMILES): O=C1c2cccc3[nH]c(=O)n(c23)CCN1[C@@H]1CN2CCC1CC2
InChIKey: UWHBCOHEASCLEA-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [9-methyl-3H]BRL-43694 from human 5-HT3A receptor after overnight incubation by scintillation proximity assay
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 312.37, ALogP 0.88, HBA 4, HBD 1, PSA 61.34, QED 0.85
Compound (SMILES): O=C1c2cccc3c2N(CCN1[C@@H]1CN2CCC1CC2)S(=O)(=O)N3
InChIKey: FOVPMEXFLUOBRL-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [9-methyl-3H]BRL-43694 from human 5-HT3A receptor after overnight incubation by scintillation proximity assay
Measurement: Ki = 701 nM (pChEMBL 6.150000095367432)
Descriptors: MW 348.43, ALogP 0.71, HBA 4, HBD 1, PSA 72.96, QED 0.81
Compound (SMILES): NC(=O)c1sc(-c2ccncc2)nc1O
InChIKey: LUCNVBJSQKSYBC-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 221.24, ALogP 1.01, HBA 5, HBD 2, PSA 89.1, QED 0.79
Compound (SMILES): NC(=O)c1sc(-c2ccncc2)nc1-c1ccccc1
InChIKey: JXEMNKCPYYRJQQ-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 281.34, ALogP 2.97, HBA 4, HBD 1, PSA 68.87, QED 0.8
Compound (SMILES): CNC(=O)c1sc(-c2ccncc2)nc1O
InChIKey: TTWIDUARSJVYDB-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 8980 nM (pChEMBL 5.050000190734863)
Descriptors: MW 235.27, ALogP 1.27, HBA 5, HBD 2, PSA 75.11, QED 0.82
Compound (SMILES): O=C(NCc1ccccc1)c1sc(-c2ccncc2)nc1O
InChIKey: PNSDVBGPTAZELB-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 311.37, ALogP 2.84, HBA 5, HBD 2, PSA 75.11, QED 0.78
Compound (SMILES): CN(C)C(=O)c1sc(-c2ccncc2)nc1O
InChIKey: WJSDSPQAGZRUGS-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 249.29, ALogP 1.61, HBA 5, HBD 1, PSA 66.32, QED 0.88
Compound (SMILES): NNC(=O)c1sc(-c2ccncc2)nc1-c1ccccc1
InChIKey: DBTRYQARLPFEPV-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 296.36, ALogP 2.48, HBA 5, HBD 2, PSA 80.9, QED 0.44
Compound (SMILES): O=C(NO)c1sc(-c2ccncc2)nc1-c1ccccc1
InChIKey: LSEHMONDAQVNGX-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 297.34, ALogP 2.99, HBA 5, HBD 2, PSA 75.11, QED 0.58
Compound (SMILES): N#Cc1sc(-c2ccncc2)nc1-c1ccccc1
InChIKey: FAOMVWUEFLWNPR-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 263.32, ALogP 3.74, HBA 4, HBD 0, PSA 49.57, QED 0.71
Compound (SMILES): c1ccc(-c2nc(-c3ccncc3)sc2-c2nn[nH]n2)cc1
InChIKey: KVFBXYUQVDJRON-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 306.35, ALogP 3.05, HBA 6, HBD 1, PSA 80.24, QED 0.63
Compound (SMILES): c1ccc(-c2nc(-c3ccncc3)sc2-c2nnco2)cc1
InChIKey: DPDDSLRIUUHLBL-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 306.35, ALogP 3.92, HBA 6, HBD 0, PSA 64.7, QED 0.57
Compound (SMILES): O=C1Nc2ccccc2Nc2nc(-c3ccncc3)sc21
InChIKey: FFCCROZCJQVMAM-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 294.34, ALogP 3.51, HBA 5, HBD 2, PSA 66.91, QED 0.72
Compound (SMILES): COc1nc(-c2ccncc2)sc1C(N)=O
InChIKey: NEDWQIXHNDQOOU-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 235.27, ALogP 1.31, HBA 5, HBD 1, PSA 78.1, QED 0.87
Compound (SMILES): NC(=O)c1sc(-c2ccncc2)nc1-c1ccc(Cl)cc1Cl
InChIKey: CBKKASDTPQWIOV-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 350.23, ALogP 4.28, HBA 4, HBD 1, PSA 68.87, QED 0.77
Compound (SMILES): CCOC(=O)c1sc(-c2cccnc2)nc1O.O=C(O)C(F)(F)F
InChIKey: RTLRCQSIXRRHAM-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 250.28, ALogP 2.09, HBA 6, HBD 1, PSA 72.31, QED 0.84
Compound (SMILES): CCOC(=O)c1sc(-c2ccnc(CC)c2)nc1O
InChIKey: CSIMTLGBPBDHEH-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 278.33, ALogP 2.65, HBA 6, HBD 1, PSA 72.31, QED 0.87
Compound (SMILES): CCOC(=O)c1sc(-c2ccnc(N)c2)nc1-c1ccccc1
InChIKey: RASJZYQBQWRVNB-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 325.39, ALogP 3.63, HBA 6, HBD 1, PSA 78.1, QED 0.74
Compound (SMILES): CCOC(=O)c1sc(-c2ccnc(N)n2)nc1O
InChIKey: FBYVCGXJFQPGCP-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 41.5 nM (pChEMBL 7.380000114440918)
Descriptors: MW 266.28, ALogP 1.06, HBA 8, HBD 2, PSA 111.22, QED 0.8
Compound (SMILES): CCOC(=O)c1sc(-c2cnccn2)nc1O
InChIKey: DPGKGYVZPSTPRK-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 251.27, ALogP 1.48, HBA 7, HBD 1, PSA 85.2, QED 0.83
Compound (SMILES): CCOC(=O)c1sc(-c2ccsc2)nc1O
InChIKey: GRAMKGOPPJZVDX-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 29600 nM (pChEMBL 4.53000020980835)
Descriptors: MW 255.32, ALogP 2.75, HBA 6, HBD 1, PSA 59.42, QED 0.86
Compound (SMILES): NC(=O)c1sc(-c2ccnc(N)n2)nc1-c1ccccc1F
InChIKey: QXIBGYCOXZONOU-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 315.33, ALogP 2.09, HBA 6, HBD 2, PSA 107.78, QED 0.77
Compound (SMILES): NC(=O)c1sc(-c2ccnc(N)n2)nc1-c1ccccc1C(F)(F)F
InChIKey: TVWGRFWTJOWJTO-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 365.34, ALogP 2.97, HBA 6, HBD 2, PSA 107.78, QED 0.74
Compound (SMILES): NC(=O)c1sc(-c2ccnc(N)n2)nc1-c1cc(F)ccc1F
InChIKey: DJULSRMGLSGPAV-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 32.8 nM (pChEMBL 7.480000019073486)
Descriptors: MW 333.32, ALogP 2.23, HBA 6, HBD 2, PSA 107.78, QED 0.76
Compound (SMILES): NC(=O)c1sc(-c2ccnc(N)n2)nc1-c1ccc(Cl)cc1Cl
InChIKey: CQNCHLJHIGRPDA-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 3.77 nM (pChEMBL 8.420000076293945)
Descriptors: MW 366.23, ALogP 3.26, HBA 6, HBD 2, PSA 107.78, QED 0.74
Compound (SMILES): NC(=O)c1sc(-c2ccnc(N)n2)nc1-c1cc(Cl)cc(Cl)c1
InChIKey: YOIXUDZDAZSIKD-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 62.3 nM (pChEMBL 7.210000038146973)
Descriptors: MW 366.23, ALogP 3.26, HBA 6, HBD 2, PSA 107.78, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc(-c3ccnc(N)n3)sc2C(N)=O)c(Cl)c1
InChIKey: DDHMZMZQNLXNGY-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 6.04 nM (pChEMBL 8.220000267028809)
Descriptors: MW 345.82, ALogP 2.91, HBA 6, HBD 2, PSA 107.78, QED 0.76
Compound (SMILES): COc1ccc(-c2nc(-c3ccnc(N)n3)sc2C(N)=O)c(Cl)c1
InChIKey: VCUXVXLUOHDHKK-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 6.81 nM (pChEMBL 8.170000076293945)
Descriptors: MW 361.81, ALogP 2.61, HBA 7, HBD 2, PSA 117.01, QED 0.74
Compound (SMILES): CN(C)c1nc(-c2ccnc(N)n2)sc1C(N)=O
InChIKey: AMZPDXTVDDMRNP-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 264.31, ALogP 0.35, HBA 7, HBD 2, PSA 111.02, QED 0.83
Compound (SMILES): O=C(O)Cn1c(=O)c(/C=C/c2ccccc2)nc2ccccc21
InChIKey: AUWOGGZUBMUZLD-ZHACJKMWSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat eye lens aldose reductase-2 using D-L glyceraldehyde as substrate assessed as oxidation of NADPH preincubated for 10 mins followed by substrate addition measured for 4 mins by spectrophotometric analysis
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 306.32, ALogP 2.65, HBA 4, HBD 1, PSA 72.19, QED 0.8
Compound (SMILES): O=C(O)Cn1c(=O)c(/C=C/c2ccc(F)cc2)nc2ccccc21
InChIKey: KUMAHQYCJGIISN-JXMROGBWSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat eye lens aldose reductase-2 using D-L glyceraldehyde as substrate assessed as oxidation of NADPH preincubated for 10 mins followed by substrate addition measured for 4 mins by spectrophotometric analysis
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 324.31, ALogP 2.79, HBA 4, HBD 1, PSA 72.19, QED 0.8
Compound (SMILES): CC(C)(C)NC(=O)/C=C/c1nc2ccccc2n(CC(=O)O)c1=O
InChIKey: ANQGNANJGKYKNV-CMDGGOBGSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat eye lens aldose reductase-2 using D-L glyceraldehyde as substrate assessed as oxidation of NADPH preincubated for 10 mins followed by substrate addition measured for 4 mins by spectrophotometric analysis
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 329.36, ALogP 1.41, HBA 5, HBD 2, PSA 101.29, QED 0.83
Compound (SMILES): COc1ccc(N2CCN(c3nc4ccccc4n(CC(=O)O)c3=O)CC2)cc1
InChIKey: OLHFLELVAAETDL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat eye lens aldose reductase-2 using D-L glyceraldehyde as substrate assessed as oxidation of NADPH preincubated for 10 mins followed by substrate addition measured for 4 mins by spectrophotometric analysis
Measurement: IC50 = 7530 nM (pChEMBL 5.119999885559082)
Descriptors: MW 394.43, ALogP 1.82, HBA 7, HBD 1, PSA 87.9, QED 0.71
Compound (SMILES): O=C(O)Cn1c(=O)c(CCc2ccccc2)nc2ccccc21
InChIKey: KKYSRYOXKJEAHG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat eye lens aldose reductase-2 using D-L glyceraldehyde as substrate assessed as oxidation of NADPH preincubated for 10 mins followed by substrate addition measured for 4 mins by spectrophotometric analysis
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 308.34, ALogP 2.27, HBA 4, HBD 1, PSA 72.19, QED 0.78
Compound (SMILES): O=C(O)Cn1c(=O)c(CCc2ccc(F)cc2)nc2ccccc21
InChIKey: OKCFLAXZGMBTPU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat eye lens aldose reductase-2 using D-L glyceraldehyde as substrate assessed as oxidation of NADPH preincubated for 10 mins followed by substrate addition measured for 4 mins by spectrophotometric analysis
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 326.33, ALogP 2.41, HBA 4, HBD 1, PSA 72.19, QED 0.78
Compound (SMILES): O=C(O)Cn1c(=O)c(/C=C/c2ccc(F)cc2)nc2cc(Cl)ccc21
InChIKey: JDQHALPJZCIXBG-XVNBXDOJSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat eye lens aldose reductase-2 using D-L glyceraldehyde as substrate assessed as oxidation of NADPH preincubated for 10 mins followed by substrate addition measured for 4 mins by spectrophotometric analysis
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 358.76, ALogP 3.44, HBA 4, HBD 1, PSA 72.19, QED 0.78
Compound (SMILES): O=C(O)Cn1c(=O)c(/C=C/c2ccccc2)nc2ccc(Cl)cc21
InChIKey: MYQZKYBADQFJNT-SOFGYWHQSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat eye lens aldose reductase-2 using D-L glyceraldehyde as substrate assessed as oxidation of NADPH preincubated for 10 mins followed by substrate addition measured for 4 mins by spectrophotometric analysis
Measurement: IC50 = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 340.77, ALogP 3.3, HBA 4, HBD 1, PSA 72.19, QED 0.79
Compound (SMILES): O=C(O)Cn1c(=O)c(/C=C/c2ccc(F)cc2)nc2cc([N+](=O)[O-])ccc21
InChIKey: OJJFJMHCGORXIX-XVNBXDOJSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat eye lens aldose reductase-2 using D-L glyceraldehyde as substrate assessed as oxidation of NADPH preincubated for 10 mins followed by substrate addition measured for 4 mins by spectrophotometric analysis
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 369.31, ALogP 2.7, HBA 6, HBD 1, PSA 115.33, QED 0.55
Compound (SMILES): O=C(O)Cn1c(=O)c(Nc2ccc(F)cc2F)nc2cc([N+](=O)[O-])ccc21
InChIKey: DTODFAVYBVTQNB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat eye lens aldose reductase-2 using D-L glyceraldehyde as substrate assessed as oxidation of NADPH preincubated for 10 mins followed by substrate addition measured for 4 mins by spectrophotometric analysis
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 376.27, ALogP 2.41, HBA 7, HBD 2, PSA 127.36, QED 0.52
Compound (SMILES): COc1ccccc1N1C(=O)CSC1c1cccc(F)c1
InChIKey: WYAOXAHARPKFRS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: FLIPR Calcium Assay: One day before the assay, CORNING black with clear flat bottom 96-well assay plates were coated with a 0.1 mg/mL Poly-L-Lysine solution. CHO-K1/MOR/Gα15 cells were suspended in the F12 medium and plated at a density of 8×104 cells/well in 200 μL medium. Cells were incubated in a humidified atmosphere of 10% CO2 at 37° C. overnight so as to reach an 80-90% confluent cell monolayer before assay. At the day of assay, 150 μL medium/well was removed from plate. To each well, 50 μL FLIPR calcium assay reagent dissolved in 1× assay buffer (HBSS: KCl 5 mM, KH2PO4 0.3 mM, NaCl 138 mM, NaHCO3 4 mM, Na2HPO4 0.3 mM, d-glucose 5.6 mM, with additional 20 mM HEPES and 13 mM CaCl2, pH 7.4), with 2.5 mM probenecid was added and the plate was incubated at 37° C. for 1 h. Compounds and other reagents were dissolved in the assay buffer. Using a FlexStationIII (Molecular Devices Corp.), the [Ca2+]i fluorescence increases after robotic injections of compounds or other reagents were monitored every 1.52 s interval with excitation wavelength at 485 nm and with emission wavelength at 525 nm. The [Ca2+]i fluorescence was measured up to 90 s after agonist injection. The fluorescence intensity from 6 to 12 wells of cells were averaged and the relative amount of [Ca2+]i release was determined by integrating the AUC of the [Ca2+]i fluorescence averages.
Measurement: EC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 303.36, ALogP 3.61, HBA 3, HBD 0, PSA 29.54, QED 0.87
Compound (SMILES): COc1ccccc1N1C(=O)CSC1c1cccc(C(=O)NCCc2ccc(Br)cc2)c1
InChIKey: NXPQSFVKBBHKOK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by NADPH-generating system addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 511.44, ALogP 5.21, HBA 4, HBD 1, PSA 58.64, QED 0.47
Compound (SMILES): C[C@@H](N1CCn2nc(-c3ccc(C#N)nc3)nc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIKey: AKUXPYNOBIUMJD-IQMFZBJNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by whole-cell patch clamp assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 477.48, ALogP 1.87, HBA 10, HBD 1, PSA 121.57, QED 0.45
Compound (SMILES): CN(C)CCC(Oc1ccc(NC(=O)Nc2ccc3c(ccn3C)c2)cc1)c1ccccc1
InChIKey: ZBOLBANDASCDQQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat whole brain membranes after 1 hr by liquid scintillation spectrophotometric analysis
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 442.56, ALogP 5.89, HBA 4, HBD 2, PSA 58.53, QED 0.36
Compound (SMILES): CN(C)CCC(Oc1ccc(NC(=O)Nc2ccc3ccn(C)c3c2)cc1)c1ccccc1
InChIKey: XDFHXVKNTPVSFX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat whole brain membranes after 1 hr by liquid scintillation spectrophotometric analysis
Measurement: Ki = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 442.56, ALogP 5.89, HBA 4, HBD 2, PSA 58.53, QED 0.36
Compound (SMILES): CN(C)CCC(Oc1ccc(NC(=O)Nc2ccc3ccccc3c2)cc1)c1ccccc1
InChIKey: XKCHMLMSQVRLPS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat whole brain membranes after 1 hr by liquid scintillation spectrophotometric analysis
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 439.56, ALogP 6.56, HBA 3, HBD 2, PSA 53.6, QED 0.33
Compound (SMILES): O=C(Nc1cccnc1)Nc1ccc2ccccc2c1
InChIKey: WSHWNJVHKYVMMM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat whole brain membranes after 1 hr by liquid scintillation spectrophotometric analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 263.3, ALogP 3.88, HBA 2, HBD 2, PSA 54.02, QED 0.74
Compound (SMILES): CCn1ccc2cc(NC(=O)Nc3ccc(OC(CCN(C)C)c4ccccc4)cc3)ccc21
InChIKey: UUEYPWRMXQMGBA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat whole brain membranes after 1 hr by liquid scintillation spectrophotometric analysis
Measurement: Ki = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 456.59, ALogP 6.38, HBA 4, HBD 2, PSA 58.53, QED 0.31
Compound (SMILES): CN(C)CCC(Oc1ccc(NC(=O)Nc2ccc3nccn3c2)cc1)c1ccccc1
InChIKey: PIUGPTIKIKDWFL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat whole brain membranes after 1 hr by liquid scintillation spectrophotometric analysis
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 429.52, ALogP 5.05, HBA 5, HBD 2, PSA 70.9, QED 0.41
Compound (SMILES): CN(C)CCC(Oc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1)c1ccccc1
InChIKey: SWDKNUHPFLHJOF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat whole brain membranes after 1 hr by liquid scintillation spectrophotometric analysis
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 458.39, ALogP 6.71, HBA 3, HBD 2, PSA 53.6, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(OC(CCN(C)C)c3ccccc3)cc2)cc1Cl
InChIKey: NWKUYTHJFNHGBE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat whole brain membranes after 1 hr by liquid scintillation spectrophotometric analysis
Measurement: Ki = 61.4 nM (pChEMBL 7.210000038146973)
Descriptors: MW 437.97, ALogP 6.36, HBA 3, HBD 2, PSA 53.6, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(OC(CCN(C)C)c3ccccc3)cc2)cc1I
InChIKey: LRXDNQUSKDBNMZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat whole brain membranes after 1 hr by liquid scintillation spectrophotometric analysis
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 529.42, ALogP 6.32, HBA 3, HBD 2, PSA 53.6, QED 0.34
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(OC(CCN(C)C)c3ccccc3)cc2)cc1Cl
InChIKey: GYHKHLIPGJBUBR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat whole brain membranes after 1 hr by liquid scintillation spectrophotometric analysis
Measurement: Ki = 41.1 nM (pChEMBL 7.389999866485596)
Descriptors: MW 453.97, ALogP 6.06, HBA 4, HBD 2, PSA 62.83, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(OC(CCN(C)C)c3ccccc3)cc2)cc1C(F)(F)F
InChIKey: DEXZVKWOHOQUBK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat whole brain membranes after 1 hr by liquid scintillation spectrophotometric analysis
Measurement: Ki = 96.4 nM (pChEMBL 7.019999980926514)
Descriptors: MW 487.52, ALogP 6.43, HBA 4, HBD 2, PSA 62.83, QED 0.37
Compound (SMILES): CSc1ccc(NC(=O)Nc2ccc(OC(CCN(C)C)c3ccccc3)cc2)cc1C(F)(F)F
InChIKey: DTCJIWRORHJYFT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5-HT2C receptor in Sprague-Dawley rat choroid plexus membranes after 30 mins by liquid scintillation spectrophotometric analysis
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 503.59, ALogP 7.14, HBA 4, HBD 2, PSA 53.6, QED 0.3
Compound (SMILES): COc1cc(NC(=O)Nc2ccc(OC(CCN(C)C)c3ccccc3)cc2)ccc1Cl
InChIKey: VLYMBIKOOJBNRU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat whole brain membranes after 1 hr by liquid scintillation spectrophotometric analysis
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 453.97, ALogP 6.06, HBA 4, HBD 2, PSA 62.83, QED 0.41
Compound (SMILES): CN(C)CCC(Oc1cccc(NC(=O)Nc2ccc3c(ccn3C)c2)c1)c1ccccc1
InChIKey: RHVQSSFXWOHJMD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat whole brain membranes after 1 hr by liquid scintillation spectrophotometric analysis
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 442.56, ALogP 5.89, HBA 4, HBD 2, PSA 58.53, QED 0.36
Compound (SMILES): CN(C)CCC(Oc1cccc(NC(=O)Nc2ccc3ccccc3c2)c1)c1ccccc1
InChIKey: ALDRIQSARZMVEV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat whole brain membranes after 1 hr by liquid scintillation spectrophotometric analysis
Measurement: Ki = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 439.56, ALogP 6.56, HBA 3, HBD 2, PSA 53.6, QED 0.33
Compound (SMILES): CN(C)CCC(Oc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1)c1ccccc1
InChIKey: BUYDDOSUPDRQLT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat whole brain membranes after 1 hr by liquid scintillation spectrophotometric analysis
Measurement: Ki = 65.3 nM (pChEMBL 7.179999828338623)
Descriptors: MW 443.37, ALogP 6.32, HBA 3, HBD 1, PSA 41.57, QED 0.44
Compound (SMILES): CN(C)CCC(Oc1ccc(NC(=O)N(C)c2ccc(Cl)c(Cl)c2)cc1)c1ccccc1
InChIKey: RBNULJLZOJPSPA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat whole brain membranes after 1 hr by liquid scintillation spectrophotometric analysis
Measurement: Ki = 89.6 nM (pChEMBL 7.050000190734863)
Descriptors: MW 472.42, ALogP 6.73, HBA 3, HBD 1, PSA 44.81, QED 0.4
Compound (SMILES): CN(C)CCC(Oc1ccc(N2CCN(c3ccc(Cl)c(Cl)c3)C2=O)cc1)c1ccccc1
InChIKey: UGRMIXHHDUYZBU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat whole brain membranes after 1 hr by liquid scintillation spectrophotometric analysis
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 484.43, ALogP 6.51, HBA 3, HBD 0, PSA 36.02, QED 0.37
Compound (SMILES): COc1cc(NC(=O)Nc2ccc(Cl)c(Cl)c2)ccc1OC(CCN(C)C)c1ccccc1
InChIKey: YZOKFNGKFXQGRV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5-HT2C receptor in Sprague-Dawley rat choroid plexus membranes after 30 mins by liquid scintillation spectrophotometric analysis
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 488.42, ALogP 6.72, HBA 4, HBD 2, PSA 62.83, QED 0.35
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1OC(CCN(C)C)c1ccccc1
InChIKey: MCJPSPSAPNBVGZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5-HT2C receptor in Sprague-Dawley rat choroid plexus membranes after 30 mins by liquid scintillation spectrophotometric analysis
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 488.42, ALogP 6.72, HBA 4, HBD 2, PSA 62.83, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(OC(CCN(C)C)c3ccccc3)cc2)cc1Cl
InChIKey: FDLYZRZFIQWFJX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat whole brain membranes after 1 hr by liquid scintillation spectrophotometric analysis
Measurement: Ki = 34.6 nM (pChEMBL 7.460000038146973)
Descriptors: MW 422.96, ALogP 5.97, HBA 3, HBD 1, PSA 41.57, QED 0.49
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(OC(CCN(C)C)c3ccccc3)cc2)cc1Cl
InChIKey: DXAJRWYUVQJPNE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat whole brain membranes after 1 hr by liquid scintillation spectrophotometric analysis
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 438.96, ALogP 5.67, HBA 4, HBD 1, PSA 50.8, QED 0.47
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(OC(CCN(C)C)c3ccccc3)cc2)cc1C(F)(F)F
InChIKey: OAFQESRSCVHPNR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat whole brain membranes after 1 hr by liquid scintillation spectrophotometric analysis
Measurement: Ki = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 472.51, ALogP 6.04, HBA 4, HBD 1, PSA 50.8, QED 0.41