lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](Nc1ncnc(NCCOc2ccccc2)n1)c1ccccc1
InChIKey: DVLDNWRNAGYZPR-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity against 5-Hydroxy tryptamine 7 receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 335.41, ALogP 3.54, HBA 6, HBD 2, PSA 71.96, QED 0.61
Compound (SMILES): CC(C)N1CCC(NC(=O)c2cc3ccccc3n2-c2ccc(Cl)cc2)CC1
InChIKey: PJTYIXSRDGSRKB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor Xa
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 395.93, ALogP 4.89, HBA 3, HBD 1, PSA 37.27, QED 0.68
Compound (SMILES): c1ccc(CCNc2ncnc3nc(-c4ccc(N5CCOCC5)nc4)cnc23)cc1
InChIKey: DSKMTKBCORZUJY-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: In vitro inhibitory concentration against Adenosine kinase in cycstolic assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 413.49, ALogP 2.97, HBA 8, HBD 1, PSA 88.95, QED 0.52
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(Oc2ccc(CCC(=O)O)cc2)cc1)Cc1ccc(F)cc1F
InChIKey: RPMFAHWVBZTSBT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of [3H]dexamethasone binding to human glucocorticoid receptor
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 580.65, ALogP 6.66, HBA 5, HBD 2, PSA 95.94, QED 0.19
Compound (SMILES): C[C@H](Nc1nc(F)nc(NCCOc2ccccc2)n1)c1ccccc1
InChIKey: VWNSZGBGZLGNLF-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity against 5-Hydroxy tryptamine 7 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 353.4, ALogP 3.67, HBA 6, HBD 2, PSA 71.96, QED 0.6
Compound (SMILES): C[C@H](Nc1ccnc(NCCOc2ccccc2)c1)c1ccccc1
InChIKey: IAPJFOZYPZBZBV-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity against 5-Hydroxy tryptamine 7 receptor
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 333.44, ALogP 4.75, HBA 4, HBD 2, PSA 46.18, QED 0.58
Compound (SMILES): COc1cccc(-n2c(C(=O)NC3CCN(C(C)C)CC3)cc3ccccc32)c1
InChIKey: BVSIBCJUGIVAKQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor Xa
Measurement: Ki = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 391.52, ALogP 4.24, HBA 4, HBD 1, PSA 46.5, QED 0.71
Compound (SMILES): CC(C)N1CCC(NC(=O)c2cc3ccccc3n2CC(=O)Nc2ccc(Cl)cc2)CC1
InChIKey: BDLMBQRBNPDCSS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor Xa
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 452.99, ALogP 4.54, HBA 4, HBD 2, PSA 66.37, QED 0.58
Compound (SMILES): C[C@@H](Nc1nc(N)nc(NCCOc2ccc(F)cc2)n1)c1ccc(F)cc1
InChIKey: UNUSDSJWMRJMCT-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity against 5-Hydroxy tryptamine 7 receptor
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 386.41, ALogP 3.4, HBA 7, HBD 3, PSA 97.98, QED 0.51
Compound (SMILES): CC(Nc1nc(N)nc(NCCc2ccccc2)n1)c1ccc(F)cc1
InChIKey: ODVVVIWEQKZUKS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity against 5-Hydroxy tryptamine 7 receptor
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 352.42, ALogP 3.42, HBA 6, HBD 3, PSA 88.75, QED 0.6
Compound (SMILES): CC(C)N1CCC(NC(=O)c2cc3ccccc3n2Cc2nnc(-c3ccc(Cl)s3)s2)CC1
InChIKey: GREPHJSRGKVNIG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor Xa
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 500.09, ALogP 5.53, HBA 7, HBD 1, PSA 63.05, QED 0.38
Compound (SMILES): C[C@H](Nc1ccnc(NCCOc2ccc(F)cc2)c1)c1ccccc1
InChIKey: RNAQUCCCIRBEBB-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity against 5-Hydroxy tryptamine 7 receptor
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 351.43, ALogP 4.88, HBA 4, HBD 2, PSA 46.18, QED 0.57
Compound (SMILES): CC(=O)N1CCC(NC(=O)c2cc3ccccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1
InChIKey: GLLJZAWLZCAMDT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against serine protease factor Xa
Measurement: Ki = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 482.99, ALogP 4.8, HBA 6, HBD 1, PSA 80.37, QED 0.44
Compound (SMILES): CC(C)N1CCC(CNC(=O)c2cc3ccccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1
InChIKey: OYIDOIKTXHNHIG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against serine protease factor Xa
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 497.06, ALogP 5.91, HBA 6, HBD 1, PSA 63.3, QED 0.35
Compound (SMILES): COCCNS(=O)(=O)c1ccc2c(c1)CNC(CF)C2
InChIKey: LHCCAAULWCHZRM-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibition of [3H]methyl-AdoMet binding to human phenylethanolamine N-methyl-transferase expressed in Escherichia coli BL21
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 302.37, ALogP 0.6, HBA 4, HBD 2, PSA 67.43, QED 0.76
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2cccc(OCCCC(=O)O)c2)cc1
InChIKey: OPFLNMACCBQBDJ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of [3H]dexamethasone binding to glucocorticoid receptor
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 574.7, ALogP 6.61, HBA 6, HBD 2, PSA 105.17, QED 0.16
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccc(OCCCC(=O)NCCCC(=O)O)cc2)cc1
InChIKey: VSWBGZDLESBXKT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of [3H]dexamethasone binding to glucocorticoid receptor
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 659.8, ALogP 6.51, HBA 7, HBD 3, PSA 134.27, QED 0.1
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2cccc(OCCCC(=O)NCCCC(=O)O)c2)cc1
InChIKey: KHLLMEXZTPDMCY-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Inhibition of [3H]dexamethasone binding to rat glucocorticoid receptor
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 659.8, ALogP 6.51, HBA 7, HBD 3, PSA 134.27, QED 0.1
Compound (SMILES): Nc1nc(-c2cc(Cl)ccn2)c(-c2ccnc3ccccc23)s1
InChIKey: FCRSIMWJHONEIO-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Binding affinity to Activin A receptor type II-like kinase (ALK5) in fluorescence polarization binding assay; Range is (0.289-3.621)
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 338.82, ALogP 4.66, HBA 5, HBD 1, PSA 64.69, QED 0.58
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2cccc(OCC(=O)O)c2)cc1
InChIKey: PXUJKWQRDCMLNY-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of [3H]dexamethasone binding to human glucocorticoid receptor
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 546.65, ALogP 5.83, HBA 6, HBD 2, PSA 105.17, QED 0.23
Compound (SMILES): O=C(O)Cc1cccc(N2C(=O)/C(=C/c3ccccc3)SC2=S)c1
InChIKey: YNOIKPKDAHSZJK-GDNBJRDFSA-N
Target: Dual specificity protein phosphatase 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRW4
Assay: Inhibition of JNK-stimulating phosphatase-1 (JSP-1)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 355.44, ALogP 3.72, HBA 4, HBD 1, PSA 57.61, QED 0.67
Compound (SMILES): CC(C)(C1CC1)[C@@H](O)C(=O)N1CC[C@H]1C(=O)NCc1cc(Cl)ccc1CN
InChIKey: XYVFQNRKUZAICD-IRXDYDNUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human Thrombin
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 393.92, ALogP 1.81, HBA 4, HBD 3, PSA 95.66, QED 0.66
Compound (SMILES): CC(C)[C@@H](O)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN
InChIKey: JKXPHBIZCGBSAR-JKSUJKDBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human Thrombin
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 367.88, ALogP 1.42, HBA 4, HBD 3, PSA 95.66, QED 0.71
Compound (SMILES): CC(C)N1CCC(NC(=O)c2cc3ccccc3n2CC(=O)Nc2ccc(Cl)s2)CC1
InChIKey: LBQLDTXJHMXFGR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor Xa
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 459.02, ALogP 4.6, HBA 5, HBD 2, PSA 66.37, QED 0.57
Compound (SMILES): Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)cnc12
InChIKey: RPMSZWFSUOOGRN-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: In vitro inhibitory concentration against Adenosine kinase in cycstolic assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 309.33, ALogP 0.9, HBA 8, HBD 1, PSA 102.94, QED 0.74
Compound (SMILES): CC(Nc1nc(N)nc(NCCOc2ccc(F)cc2)n1)c1ccc(F)cc1
InChIKey: UNUSDSJWMRJMCT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Antagonist activity at 5-HT7 receptor (unknown origin)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 386.41, ALogP 3.4, HBA 7, HBD 3, PSA 97.98, QED 0.51
Compound (SMILES): COc1cccc(Cn2c(C(=O)NC3CCN(C(C)C)CC3)cc3ccccc32)c1
InChIKey: GIPCBGDQVGKMPO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor Xa
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 405.54, ALogP 4.3, HBA 4, HBD 1, PSA 46.5, QED 0.67
Compound (SMILES): CC(C)N1CCC(NC(=O)c2cc3ccccc3n2Cc2cccc(Cl)c2)CC1
InChIKey: LGFMFSIKXFRKMB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor Xa
Measurement: Ki = 654 nM (pChEMBL 6.179999828338623)
Descriptors: MW 409.96, ALogP 4.95, HBA 3, HBD 1, PSA 37.27, QED 0.65
Compound (SMILES): C[C@H](Nc1nc(N)nc(NCCOc2ccccc2)n1)c1ccccc1
InChIKey: PIUOACOVBKELNG-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity against 5-Hydroxy tryptamine 7 receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 350.43, ALogP 3.12, HBA 7, HBD 3, PSA 97.98, QED 0.54
Compound (SMILES): C[C@@H](Nc1nc(N)nc(NCCOc2ccccc2)n1)c1ccccc1
InChIKey: PIUOACOVBKELNG-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity against 5-Hydroxy tryptamine 7 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 350.43, ALogP 3.12, HBA 7, HBD 3, PSA 97.98, QED 0.54
Compound (SMILES): O=C(NC1CCN(C2CCOCC2)CC1)c1cc2ccccc2n1Cc1cc(-c2ccc(Cl)s2)on1
InChIKey: SVPMYJVMCNPHDZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against serine protease factor Xa
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 525.07, ALogP 5.43, HBA 7, HBD 1, PSA 72.53, QED 0.36
Compound (SMILES): C[C@H](Nc1nc(N)nc(NCCOc2ccc(F)cc2)n1)c1ccc(F)cc1
InChIKey: UNUSDSJWMRJMCT-LBPRGKRZSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity against 5-Hydroxy tryptamine 7 receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 386.41, ALogP 3.4, HBA 7, HBD 3, PSA 97.98, QED 0.51
Compound (SMILES): C[C@H](Nc1cccc(NCCc2ccccc2)c1)c1ccccc1
InChIKey: FHAOKBICXXQPQW-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity against 5-Hydroxy tryptamine 7 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 316.45, ALogP 5.51, HBA 2, HBD 2, PSA 24.06, QED 0.6
Compound (SMILES): CC(C)N1CCC(NC(=O)c2cc3ccccc3n2CC(=O)Nc2ccc(Cl)cn2)CC1
InChIKey: ILRJJEMRKWAJMZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor Xa
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 453.97, ALogP 3.93, HBA 5, HBD 2, PSA 79.26, QED 0.59
Compound (SMILES): NC(=O)N1CCC(NC(=O)c2cc3ccccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1
InChIKey: DNLIPQVJNZNUCJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against serine protease factor Xa
Measurement: Ki = 1075 nM (pChEMBL 5.96999979019165)
Descriptors: MW 483.98, ALogP 4.33, HBA 6, HBD 2, PSA 106.39, QED 0.44
Compound (SMILES): C[C@H](Nc1ccnc(NCCc2ccccc2)c1)c1ccccc1
InChIKey: SAMHLZRQMKDVDX-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity against 5-Hydroxy tryptamine 7 receptor
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 317.44, ALogP 4.91, HBA 3, HBD 2, PSA 36.95, QED 0.65
Compound (SMILES): C[C@H](Nc1ccnc(NCCc2ccc(F)cc2)c1)c1ccccc1
InChIKey: PLJQHQXPKZVEIZ-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity against 5-Hydroxy tryptamine 7 receptor
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 335.43, ALogP 5.05, HBA 3, HBD 2, PSA 36.95, QED 0.63
Compound (SMILES): C[C@H](Nc1cccc(NCCOc2ccccc2)c1)c1ccccc1
InChIKey: XPJVKFRQKISVNA-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity against 5-Hydroxy tryptamine 7 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 332.45, ALogP 5.35, HBA 3, HBD 2, PSA 33.29, QED 0.55
Compound (SMILES): CC(C)N1CCC(NC(=O)c2cc3ccccc3n2Cc2nc(-c3ccc(Cl)cc3)no2)CC1
InChIKey: KFEMNDSSCUFFIG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor Xa
Measurement: Ki = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 478, ALogP 5, HBA 6, HBD 1, PSA 76.19, QED 0.42
Compound (SMILES): Cc1ccnc2ccc(-c3sc(N)nc3-c3ccccn3)nc12
InChIKey: QUSGWHGAKWNEQW-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Binding affinity to Activin A receptor type II-like kinase (ALK5) in fluorescence polarization binding assay; Range is (0.021-0.042)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 319.39, ALogP 3.71, HBA 6, HBD 1, PSA 77.58, QED 0.61
Compound (SMILES): c1ccc2c(CCNc3ncnc4nc(-c5ccc(N6CCOCC6)nc5)cnc34)c[nH]c2c1
InChIKey: OAADKNKWBZVTSQ-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: In vitro inhibitory concentration against Adenosine kinase in cycstolic assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 452.52, ALogP 3.45, HBA 8, HBD 2, PSA 104.74, QED 0.4
Compound (SMILES): CC(C)N1CCC(NC(=O)c2cc3ccccc3n2Cc2cc3ccc(Cl)cc3s2)CC1
InChIKey: PQDRFBZXRKOETO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor Xa
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 466.05, ALogP 6.16, HBA 4, HBD 1, PSA 37.27, QED 0.38
Compound (SMILES): O=C(NC1CCN(C2CC2)CC1)c1cc2ccccc2n1Cc1cc(-c2ccc(Cl)s2)on1
InChIKey: XDHLEMSKBSBEDC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against serine protease factor Xa
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 481.02, ALogP 5.42, HBA 6, HBD 1, PSA 63.3, QED 0.4
Compound (SMILES): O=C(NC1CCN(c2ccncn2)CC1)c1cc2ccccc2n1Cc1cc(-c2ccc(Cl)s2)on1
InChIKey: NNWDHTFSPUCMQQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against serine protease factor Xa
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 519.03, ALogP 5.25, HBA 8, HBD 1, PSA 89.08, QED 0.33
Compound (SMILES): CC(Nc1nc(N)nc(NCCc2cccs2)n1)c1ccc(F)cc1
InChIKey: CWQTXKTYLNBFFC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity against 5-Hydroxy tryptamine 7 receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 358.45, ALogP 3.48, HBA 7, HBD 3, PSA 88.75, QED 0.6
Compound (SMILES): C[C@H](Nc1cc(NCCc2ccccc2)ncn1)c1ccccc1
InChIKey: ZGNLRIPVMAAYNK-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity against 5-Hydroxy tryptamine 7 receptor
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 318.42, ALogP 4.3, HBA 4, HBD 2, PSA 49.84, QED 0.68
Compound (SMILES): CC(C)CN1CC(NC(=O)c2cc3ccccc3n2Cc2cc(-c3ccc(Cl)s3)on2)C1
InChIKey: RZIQGXBHLUAODK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against serine protease factor Xa
Measurement: Ki = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 469.01, ALogP 5.13, HBA 6, HBD 1, PSA 63.3, QED 0.41
Compound (SMILES): COCCOc1cccc(Oc2ccc(CN(Cc3ccccc3)c3cccc(NS(C)(=O)=O)c3C)cc2)c1
InChIKey: PWPOGGHRRZJOSX-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of [3H]dexamethasone binding to glucocorticoid receptor
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 546.69, ALogP 6.39, HBA 6, HBD 1, PSA 77.1, QED 0.2
Compound (SMILES): Cc1cccc(-c2nc(N)sc2-c2ccc3ncccc3n2)n1
InChIKey: REQDXXWHDYAOBS-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Binding affinity to Activin A receptor type II-like kinase (ALK5) in fluorescence polarization binding assay; Range is (0.019-0.032)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 319.39, ALogP 3.71, HBA 6, HBD 1, PSA 77.58, QED 0.61
Compound (SMILES): CN(C)c1ccc(C#Cc2ncnc3c2c(-c2cccc(Br)c2)nn3C)cn1
InChIKey: JGONXAQWTPHXNL-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: In vitro inhibitory concentration against Adenosine kinase in cycstolic assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 433.31, ALogP 3.65, HBA 6, HBD 0, PSA 59.73, QED 0.45
Compound (SMILES): Brc1cccc(-c2[nH]nc3ncnc(C#Cc4ccc(N5CCOCC5)nc4)c23)c1
InChIKey: DHZRBLWTWFPJJQ-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: In vitro inhibitory concentration against Adenosine kinase in cycstolic assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 461.32, ALogP 3.41, HBA 6, HBD 1, PSA 79.82, QED 0.46
Compound (SMILES): CC(C)N1CCC(NC(=O)c2cc3ccccc3n2Cc2cc(-c3ccc(Cl)cc3)no2)CC1
InChIKey: BBOTYKYSYRSDPL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor Xa
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 477.01, ALogP 5.6, HBA 5, HBD 1, PSA 63.3, QED 0.39
Compound (SMILES): c1ccc(-c2n[nH]cc2-c2ccc3ncccc3n2)nc1
InChIKey: QDSPBHAERPGZFL-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Binding affinity to Activin A receptor type II-like kinase (ALK5) in fluorescence polarization binding assay; Range is (0.029-0.032)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 273.3, ALogP 3.08, HBA 4, HBD 1, PSA 67.35, QED 0.61
Compound (SMILES): C[C@@](O)(C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN)c1ccccc1
InChIKey: MKJSCMIYPOCHPE-UGKGYDQZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human Thrombin
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 415.92, ALogP 2.31, HBA 4, HBD 3, PSA 95.66, QED 0.67
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(CCC(=O)NCCO[C@H]2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)cc1
InChIKey: KKLTWUZQUNHWKE-JKIMUOBJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of [3H]dexamethasone binding to human glucocorticoid receptor
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 886.21, ALogP 8.11, HBA 8, HBD 5, PSA 165.5, QED 0.08
Compound (SMILES): CC(Nc1nccc(NCCc2ccccc2)n1)c1ccccc1
InChIKey: FEVHVFVCJQOZKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity against 5-Hydroxy tryptamine 7 receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 318.42, ALogP 4.3, HBA 4, HBD 2, PSA 49.84, QED 0.68
Compound (SMILES): CC(Nc1nccc(NCCOc2ccc(F)cc2)n1)c1ccccc1
InChIKey: NBZYCPZRCDIPCI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity against 5-Hydroxy tryptamine 7 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 352.41, ALogP 4.28, HBA 5, HBD 2, PSA 59.07, QED 0.59
Compound (SMILES): CC(C)CN1CCC(NC(=O)c2cc3ccccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1
InChIKey: JRJAYUPBVNFANK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against serine protease factor Xa
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 497.06, ALogP 5.91, HBA 6, HBD 1, PSA 63.3, QED 0.35
Compound (SMILES): O=C(NC1CCN(c2ccncc2)CC1)c1cc2ccccc2n1Cc1cc(-c2ccc(Cl)s2)on1
InChIKey: VGXIAQUUVIGDPS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against serine protease factor Xa
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 518.04, ALogP 5.85, HBA 7, HBD 1, PSA 76.19, QED 0.31
Compound (SMILES): CC(C)N1CCC(NC(=O)c2cc3ccccc3n2CCc2ccc(Cl)cc2)CC1
InChIKey: QOTVVZPQBGZYFT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor Xa
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 423.99, ALogP 5.14, HBA 3, HBD 1, PSA 37.27, QED 0.6
Compound (SMILES): COc1cccc(CCn2c(C(=O)NC3CCN(C(C)C)CC3)cc3ccccc32)c1
InChIKey: QZHQPTPQLDIMDW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor Xa
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 419.57, ALogP 4.5, HBA 4, HBD 1, PSA 46.5, QED 0.61
Compound (SMILES): c1ccc2c(N3CCN(CCc4ccc5c(c4)NCN5)CC3)cccc2c1
InChIKey: XCKMSIBEVNAANY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity against Dopamine receptor D1
Measurement: Ki = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 358.49, ALogP 4, HBA 4, HBD 2, PSA 30.54, QED 0.74
Compound (SMILES): CN1CCC(NC(=O)c2cc3ccccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1
InChIKey: GZYLKYFEFKEDRG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against serine protease factor Xa
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 454.98, ALogP 4.88, HBA 6, HBD 1, PSA 63.3, QED 0.47
Compound (SMILES): CC(C)N1CC[C@H](NC(=O)c2cc3ccccc3n2Cc2cc(-c3ccc(Cl)s3)on2)C1
InChIKey: XDOHRNCCDDHHBW-KRWDZBQOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against serine protease factor Xa
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 469.01, ALogP 5.27, HBA 6, HBD 1, PSA 63.3, QED 0.42
Compound (SMILES): CCCN1CCC(NC(=O)c2cc3ccccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1
InChIKey: WKYZTNUDHMDOAY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against serine protease factor Xa
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 483.04, ALogP 5.66, HBA 6, HBD 1, PSA 63.3, QED 0.37
Compound (SMILES): CC(C)N1CC(NC(=O)c2cc3ccccc3n2Cc2cc(-c3ccc(Cl)s3)on2)C1
InChIKey: ALVPSRKMFSCXAQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against serine protease factor Xa
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 454.98, ALogP 4.88, HBA 6, HBD 1, PSA 63.3, QED 0.45
Compound (SMILES): Nc1nc(-c2ccccn2)c(-c2ccnc3ccccc23)s1
InChIKey: UPYLCJSMNYCTLZ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Binding affinity to Activin A receptor type II-like kinase (ALK5) in fluorescence polarization binding assay; Range is (0.095-5.521)
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 304.38, ALogP 4, HBA 5, HBD 1, PSA 64.69, QED 0.61
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2cccc(OCCCN3CCOCC3)c2)cc1
InChIKey: KPTOFNIIVOLOEA-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of [3H]dexamethasone binding to glucocorticoid receptor
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 615.8, ALogP 6.47, HBA 7, HBD 1, PSA 80.34, QED 0.16
Compound (SMILES): CC(=O)NCCCOc1cccc(Oc2ccc(CN(Cc3ccccc3)c3cccc(NS(C)(=O)=O)c3C)cc2)c1
InChIKey: CTJZKSJXOOBSBR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of [3H]dexamethasone binding to glucocorticoid receptor
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 587.74, ALogP 6.27, HBA 6, HBD 2, PSA 96.97, QED 0.17
Compound (SMILES): Nc1nc(-c2cccnc2)c(-c2ccnc3ccccc23)s1
InChIKey: SSOAVUCQSQRZGQ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Binding affinity to Activin A receptor type II-like kinase (ALK5) in fluorescence polarization binding assay; Range is (2.423-6.540)
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 304.38, ALogP 4, HBA 5, HBD 1, PSA 64.69, QED 0.61
Compound (SMILES): CCOc1ccc2nc(-c3sc(N)nc3-c3ccccn3)ccc2n1
InChIKey: NKPNEZGIXTWKIJ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Binding affinity for Activin A receptor type II-like kinase (ALK5) in fluorescence polarization binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.42, ALogP 3.8, HBA 7, HBD 1, PSA 86.81, QED 0.6
Compound (SMILES): CC(C)N1CCC(NC(=O)c2cc3ccccc3n2Cc2cc(-c3ccc(Cl)cc3)on2)CC1
InChIKey: SORMHIBIVMGENN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor Xa
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 477.01, ALogP 5.6, HBA 5, HBD 1, PSA 63.3, QED 0.39
Compound (SMILES): C[C@](O)(C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN)c1ccccc1
InChIKey: MKJSCMIYPOCHPE-SIKLNZKXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human Thrombin
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 415.92, ALogP 2.31, HBA 4, HBD 3, PSA 95.66, QED 0.67
Compound (SMILES): c1ccc(CCCCNc2ncnc3nc(-c4ccc(N5CCOCC5)nc4)cnc23)cc1
InChIKey: LZVMJHTXRFPRLU-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: In vitro inhibitory concentration against Adenosine kinase in cycstolic assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 441.54, ALogP 3.75, HBA 8, HBD 1, PSA 88.95, QED 0.41
Compound (SMILES): CC(Nc1nc(N)nc(NCCc2cccnc2)n1)c1ccc(F)cc1
InChIKey: JUTGBMAUJDGJGB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity against 5-Hydroxy tryptamine 7 receptor
Measurement: Ki > 41000 nM (pChEMBL 4.38700008392334)
Descriptors: MW 353.41, ALogP 2.82, HBA 7, HBD 3, PSA 101.64, QED 0.6
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C/c3ccccc3)SC2=S)cc1
InChIKey: QLTPQALISSOLCM-GDNBJRDFSA-N
Target: Dual specificity protein phosphatase 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRW4
Assay: Inhibition of JNK-stimulating phosphatase-1 (JSP-1)
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 355.44, ALogP 3.79, HBA 4, HBD 1, PSA 57.61, QED 0.67
Compound (SMILES): CCC(CC)N1CCC(NC(=O)c2cc3ccccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1
InChIKey: NMVYRPFVNMJQPF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against serine protease factor Xa
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 511.09, ALogP 6.44, HBA 6, HBD 1, PSA 63.3, QED 0.3
Compound (SMILES): CC(C)N1CC(CNC(=O)c2cc3ccccc3n2Cc2cc(-c3ccc(Cl)s3)on2)C1
InChIKey: JXXTUZLDPFLPSN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against serine protease factor Xa
Measurement: Ki = 839 nM (pChEMBL 6.079999923706055)
Descriptors: MW 469.01, ALogP 5.13, HBA 6, HBD 1, PSA 63.3, QED 0.41
Compound (SMILES): Brc1cccc(-c2nn(Cc3ccccc3)c3ncnc(C#Cc4ccc(N5CCOCC5)nc4)c23)c1
InChIKey: QPJLCNMYKPQSKL-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: In vitro inhibitory concentration against Adenosine kinase in cycstolic assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 551.45, ALogP 4.94, HBA 7, HBD 0, PSA 68.96, QED 0.3
Compound (SMILES): C[C@H](Nc1ccnc(NCCOc2ccccc2)n1)c1ccccc1
InChIKey: RNCAWXKBONBBBI-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity against 5-Hydroxy tryptamine 7 receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 334.42, ALogP 4.14, HBA 5, HBD 2, PSA 59.07, QED 0.61
Compound (SMILES): CC(Nc1nc(N)nc(NCCc2ccncc2)n1)c1ccc(F)cc1
InChIKey: NFJUKKVDNNPUPA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity against 5-Hydroxy tryptamine 7 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 353.41, ALogP 2.82, HBA 7, HBD 3, PSA 101.64, QED 0.6
Compound (SMILES): CN(C)c1ccc(C#Cc2[nH]cnc3nnc(-c4ccccc4)c2-3)cn1
InChIKey: KTUVWADKSGWOLK-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: In vitro inhibitory concentration against Adenosine kinase in cycstolic assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 340.39, ALogP 2.83, HBA 5, HBD 1, PSA 70.59, QED 0.57
Compound (SMILES): CN(C)c1ccc(C#Cc2[nH]cnc3nnc(-c4cccc(Br)c4)c2-3)cn1
InChIKey: RGEQZCFPJSLETF-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: In vitro inhibitory concentration against Adenosine kinase in cycstolic assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 419.29, ALogP 3.59, HBA 5, HBD 1, PSA 70.59, QED 0.5
Compound (SMILES): C[C@H](Nc1ccnc(NCCOc2ccc(F)cc2)n1)c1ccccc1
InChIKey: JXRVBGJBQOUHLR-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity against 5-Hydroxy tryptamine 7 receptor
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 352.41, ALogP 4.28, HBA 5, HBD 2, PSA 59.07, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(CCc2ccc3[nH]nnc3c2)CC1
InChIKey: QOTYCLIFPPZNAZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity against Dopamine receptor D1
Measurement: Ki = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 337.43, ALogP 2.33, HBA 5, HBD 1, PSA 57.28, QED 0.77
Compound (SMILES): C[C@H](Nc1cc(NCCc2ccc(F)cc2)ncn1)c1ccccc1
InChIKey: NQUVIZXRMJKWKR-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity against 5-Hydroxy tryptamine 7 receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 336.41, ALogP 4.44, HBA 4, HBD 2, PSA 49.84, QED 0.67
Compound (SMILES): C[C@H](Nc1cc(NCCOc2ccc(F)cc2)ncn1)c1ccccc1
InChIKey: LRYYGIHBCQWTFF-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity against 5-Hydroxy tryptamine 7 receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 352.41, ALogP 4.28, HBA 5, HBD 2, PSA 59.07, QED 0.59
Compound (SMILES): Nc1nc(-c2ccc(F)cc2)c(-c2ccc3ncccc3n2)s1
InChIKey: WDANXJFHYRXNLL-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Binding affinity to Activin A receptor type II-like kinase (ALK5) in fluorescence polarization binding assay; Range is (0.040-0.044)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 322.37, ALogP 4.14, HBA 5, HBD 1, PSA 64.69, QED 0.6
Compound (SMILES): Oc1nc2cc(CCN3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2[nH]1
InChIKey: RRVTXZNXVUUSMV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against Dopamine receptor D2
Measurement: Ki = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 390.41, ALogP 3.65, HBA 4, HBD 2, PSA 55.39, QED 0.71
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(C(=O)c2ccccc2)cc1
InChIKey: ZYVMLJGDBLJLCV-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of [3H]dexamethasone binding to glucocorticoid receptor
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 484.62, ALogP 5.8, HBA 4, HBD 1, PSA 66.48, QED 0.3
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(OC[C@@H](O)C[C@@H](O)CC(=O)O)cc3)C[C@@]21C
InChIKey: LFLARVMSGCQYSZ-RKQZMUNISA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of [3H]dexamethasone binding to human glucocorticoid receptor
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 548.68, ALogP 4.31, HBA 6, HBD 4, PSA 124.29, QED 0.36
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)CO
InChIKey: HXAVEIDDHUAVRK-ZDUSSCGKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human Thrombin
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 325.8, ALogP 0.4, HBA 4, HBD 3, PSA 95.66, QED 0.73
Compound (SMILES): Cn1nc(-c2cccc(Br)c2)c2c(C#Cc3ccc(N4CCOCC4)nc3)ncnc21
InChIKey: PNSBZTOXYBLUOV-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: In vitro inhibitory concentration against Adenosine kinase in cycstolic assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 475.35, ALogP 3.42, HBA 7, HBD 0, PSA 68.96, QED 0.41
Compound (SMILES): CC(C)N1CCC(NC(=O)c2cc3ccccc3n2CCc2ccc(Cl)cc2Cl)CC1
InChIKey: DLMIMIWKEZCOGZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor Xa
Measurement: Ki = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 458.43, ALogP 5.79, HBA 3, HBD 1, PSA 37.27, QED 0.51
Compound (SMILES): O=C(O)Cc1ccc(N2C(=O)/C(=C/c3ccccc3)SC2=S)cc1
InChIKey: IADLPMMOHYUQOB-GDNBJRDFSA-N
Target: Dual specificity protein phosphatase 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRW4
Assay: Inhibition of JNK-stimulating phosphatase-1 (JSP-1)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 355.44, ALogP 3.72, HBA 4, HBD 1, PSA 57.61, QED 0.67
Compound (SMILES): C[C@H](Nc1ccnc(NCCc2ccccc2)n1)c1ccccc1
InChIKey: QBWWZCYASYKGBX-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity against 5-Hydroxy tryptamine 7 receptor
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 318.42, ALogP 4.3, HBA 4, HBD 2, PSA 49.84, QED 0.68
Compound (SMILES): CC(Nc1ccnc(NCCc2ccc(F)cc2)n1)c1ccccc1
InChIKey: PPEZSQYCONEEIA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity against 5-Hydroxy tryptamine 7 receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 336.41, ALogP 4.44, HBA 4, HBD 2, PSA 49.84, QED 0.67
Compound (SMILES): CC(=O)NCCOc1cccc(Oc2ccc(CN(Cc3ccccc3)c3cccc(NS(C)(=O)=O)c3C)cc2)c1
InChIKey: IJRYTGWMGFVFEB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of [3H]dexamethasone binding to glucocorticoid receptor
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 573.72, ALogP 5.88, HBA 6, HBD 2, PSA 96.97, QED 0.19
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccc(CCC(=O)NCCCN3CCCC3=O)cc2)cc1
InChIKey: VUZQHKWWSHTFON-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of [3H]dexamethasone binding to glucocorticoid receptor
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 668.86, ALogP 6.43, HBA 6, HBD 2, PSA 108.05, QED 0.13
Compound (SMILES): CCN1CCC(NC(=O)c2cc3ccccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1
InChIKey: ZBYUTHMPEVJBEL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against serine protease factor Xa
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 469.01, ALogP 5.27, HBA 6, HBD 1, PSA 63.3, QED 0.42
Compound (SMILES): CC(C)N1CC[C@@H](NC(=O)c2cc3ccccc3n2Cc2cc(-c3ccc(Cl)s3)on2)C1
InChIKey: XDOHRNCCDDHHBW-QGZVFWFLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against serine protease factor Xa
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 469.01, ALogP 5.27, HBA 6, HBD 1, PSA 63.3, QED 0.42
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)C(C)c1ccccc1
InChIKey: VBCBXHWKQKESBT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of [3H]dexamethasone binding to glucocorticoid receptor
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 394.54, ALogP 5.13, HBA 3, HBD 1, PSA 49.41, QED 0.6
Compound (SMILES): Cc1cccc(N2CCN(CCc3ccc4[nH]nnc4c3)CC2)c1C
InChIKey: IOUSMYRYFCYRJU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5-HT uptake at SERT (unknown origin)
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 335.46, ALogP 2.94, HBA 4, HBD 1, PSA 48.05, QED 0.8
Compound (SMILES): c1ccc2c(N3CCN(CCc4ccc5[nH]nnc5c4)CC3)cccc2c1
InChIKey: YQSXXLHEQOZMOT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5-HT uptake at SERT (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.46, ALogP 3.48, HBA 4, HBD 1, PSA 48.05, QED 0.61
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(CCCC(=O)O)cc1)Cc1ccc(Oc2ccccc2)cc1
InChIKey: QLMXVPQKCVQWCG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of [3H]dexamethasone binding to human glucocorticoid receptor
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 558.7, ALogP 6.77, HBA 5, HBD 2, PSA 95.94, QED 0.19
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(Oc2ccccc2)cc1)Cc1cccc(CCCC(=O)NCCO[C@H]2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)c1
InChIKey: AHRSGLOWUZBIPE-WSMSWJRJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of [3H]dexamethasone binding to human glucocorticoid receptor
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 992.33, ALogP 10.29, HBA 9, HBD 5, PSA 174.73, QED 0.05
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(CCC(=O)O)cc1
InChIKey: NTFKRCGFZBGECT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of [3H]dexamethasone binding to human glucocorticoid receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 452.58, ALogP 4.59, HBA 4, HBD 2, PSA 86.71, QED 0.47
Compound (SMILES): C[C@H](Nc1cc(NCCOc2ccccc2)ccn1)c1ccccc1
InChIKey: ORADPMSKGBVFBM-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity against 5-Hydroxy tryptamine 7 receptor
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 333.44, ALogP 4.75, HBA 4, HBD 2, PSA 46.18, QED 0.58
Compound (SMILES): C[C@H](Nc1cc(NCCOc2ccc(F)cc2)ccn1)c1ccccc1
InChIKey: YFXLEJDIGQPHMW-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity against 5-Hydroxy tryptamine 7 receptor
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 351.43, ALogP 4.88, HBA 4, HBD 2, PSA 46.18, QED 0.57
Compound (SMILES): COc1ccc2c(C(=O)N(CC(=O)O)C(=O)OCC(C)C)c(Br)ccc2c1C(F)(F)F
InChIKey: WGOIVGZROJQMNJ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 506.27, ALogP 4.95, HBA 5, HBD 1, PSA 93.14, QED 0.6
Compound (SMILES): COc1ccccc1NC(=O)N[C@H]1COC(C)(C)O[C@H]1c1ccccc1
InChIKey: XFLVHLDPCOIUCD-WMZOPIPTSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity towards human orexin receptor type 2 was determined using [125I]-Orexin A as radio ligand
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 356.42, ALogP 3.71, HBA 4, HBD 2, PSA 68.82, QED 0.88
Compound (SMILES): Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: KXSHHMIQRGVCEY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 15 pM [125I]MCH from human MCH1R expressed in CHO-K1 in whole-cell binding assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 474.48, ALogP 4.21, HBA 6, HBD 1, PSA 66.93, QED 0.58
Compound (SMILES): CCCOC(=O)N(CC(=O)O)C(=O)c1c(Br)ccc2c(C(F)(F)F)c(OC)ccc12
InChIKey: WXJZQYCCMBVGJO-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 492.24, ALogP 4.7, HBA 5, HBD 1, PSA 93.14, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)N[C@H]2COC(C)(C)O[C@H]2c2ccccc2)c(C)c1
InChIKey: VZRPAWJLWRARLT-OALUTQOASA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity towards human orexin receptor type 2 was determined using [125I]-Orexin A as radio ligand
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 354.45, ALogP 4.32, HBA 3, HBD 2, PSA 59.59, QED 0.86
Compound (SMILES): CC1(C)OC[C@H](NC(=O)Nc2ccccc2C(F)(F)F)[C@H](c2ccccc2)O1
InChIKey: AXUALTRIFFIKTO-IRXDYDNUSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to OX1 receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 394.39, ALogP 4.72, HBA 3, HBD 2, PSA 59.59, QED 0.79
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CCC4(CCCC4)CC3)cc2)cc1
InChIKey: OFKDZZVBNLFIOZ-XZWHSSHBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding potency for human ER alpha
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 517.69, ALogP 7.1, HBA 6, HBD 2, PSA 62.16, QED 0.36
Compound (SMILES): CC1(C)OC[C@H](NC(=O)Nc2cc(Cl)ccc2Cl)[C@H](c2ccccc2)O1
InChIKey: BUOVSGMHPYTFEB-IRXDYDNUSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to OX1 receptor
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 395.29, ALogP 5.01, HBA 3, HBD 2, PSA 59.59, QED 0.77
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)Oc1ccc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)cc1Br
InChIKey: JITQTJWWFAYWIV-UMSFTDKQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 603.51, ALogP 9.19, HBA 3, HBD 1, PSA 59.67, QED 0.18
Compound (SMILES): OC[C@H]1CCCN1CCOc1ccc([C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)cc1
InChIKey: CEFNIUUIIQIRMU-JAMKYWPSSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding potency for human ER alpha
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 479.6, ALogP 4.9, HBA 7, HBD 3, PSA 82.39, QED 0.44
Compound (SMILES): COC(=O)N(CCC(=O)O)C(=O)c1c(Br)ccc2c(C(F)(F)F)c(OC)ccc12
InChIKey: FSXUSCXQRAZQOH-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.22, ALogP 4.31, HBA 5, HBD 1, PSA 93.14, QED 0.69
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)c3cnccn3)CC2C(=O)NO)cc1
InChIKey: KUDDIXBNWHQPDJ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha converting enzyme
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 521.56, ALogP 1.6, HBA 8, HBD 2, PSA 142.03, QED 0.28
Compound (SMILES): Cc1cc(NC(C)C)nc2ccc(NC(=O)COc3ccc(C(F)(F)F)cc3)cc12
InChIKey: ZXBWGTCHNCXFKQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibitory activity against human 5-HT2B receptor
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 417.43, ALogP 5.4, HBA 4, HBD 2, PSA 63.25, QED 0.56
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2Cc3cc(N4CCN(C)CC4)ccc3N(C(C)=O)CC2C(=O)NO)cc1
InChIKey: BWBHMVGDPUEYMT-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha converting enzyme
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 555.66, ALogP 1.27, HBA 8, HBD 2, PSA 122.73, QED 0.31
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2Cc3cc(N(C)CCc4ccccn4)ccc3N(C(C)=O)CC2C(=O)NO)cc1
InChIKey: GYDCBTACTORGNU-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha converting enzyme
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 591.69, ALogP 2.59, HBA 8, HBD 2, PSA 132.38, QED 0.22
Compound (SMILES): CC1(C)OC[C@H](NC(=O)Nc2ccccc2-c2ccsc2)[C@H](c2ccccc2)O1
InChIKey: FNKMDCFLUDBVIP-SFTDATJTSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity towards human orexin receptor type 2 was determined using [125I]-Orexin A as radio ligand
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 408.52, ALogP 5.43, HBA 4, HBD 2, PSA 59.59, QED 0.61
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CC4CCC4C3)cc2)cc1
InChIKey: LCRLCVCOQDLILD-QZQYRZTLSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding potency for human ER alpha
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 475.61, ALogP 5.79, HBA 6, HBD 2, PSA 62.16, QED 0.47
Compound (SMILES): Nc1ncnc2cc(-c3ccc(N4CCOCC4)nc3)n(Cc3ccccc3)c12
InChIKey: DFLPOSADCGCQSS-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: In vitro inhibitory concentration against Adenosine kinase in cycstolic assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 386.46, ALogP 2.96, HBA 7, HBD 1, PSA 82.09, QED 0.58