lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCOc1cccc(O)c1-c1cc(C2CCNCC2)c(C#N)c(N)n1
InChIKey: KUSNFPNHSNUZPP-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human I-kappa-B-kinase beta (IKK beta)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 366.47, ALogP 3.55, HBA 6, HBD 3, PSA 104.19, QED 0.68
Compound (SMILES): N#Cc1c(C2CCCNC2)cc(-c2c(N)cccc2O)nc1N
InChIKey: QVDVRDKMWINCDP-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human I-kappa-B-kinase beta (IKK beta)
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 309.37, ALogP 1.96, HBA 6, HBD 4, PSA 120.98, QED 0.63
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C=C3CCCC[C@@H]3/C(=C/CC3CCC(C)(C)[N+]3(C)C)[C@@H]12.[I-]
InChIKey: KJGIAACRTBYXKU-JMBQTZDVSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: In vitro inhibitory activity against cloned human M2 muscarinic receptor
Measurement: Ki = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 358.55, ALogP 4.63, HBA 2, HBD 0, PSA 26.3, QED 0.41
Compound (SMILES): O=C(c1ccccc1)N1C[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc(O)cc2)C(=O)N1Cc1ccc(O)cc1
InChIKey: VRSJYTMZDYBQTL-LOYHVIPDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibition of HIV protease
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 537.62, ALogP 4.57, HBA 5, HBD 3, PSA 104.55, QED 0.32
Compound (SMILES): COc1ccc(-c2cc3c(NC(=O)C4CC4)ncnc3o2)cc1
InChIKey: FINKDXASIMBDNU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human Glycogen synthase kinase-3 beta
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 309.32, ALogP 3.25, HBA 5, HBD 1, PSA 77.25, QED 0.8
Compound (SMILES): COc1ccc(-c2cc3c(NC(=O)C4CCCC4)ncnc3o2)cc1
InChIKey: CFCRCCSSNULXBB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of Glycogen synthase kinase-3 beta (unknown origin)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 337.38, ALogP 4.03, HBA 5, HBD 1, PSA 77.25, QED 0.78
Compound (SMILES): C[C@@H](COc1ccc(/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1O[C@@H](c1ccccc1)C(F)(F)F)c1ccccc1
InChIKey: LHYRKNFTTKMDNQ-HRAGUSBESA-N
Target: Dolichyl-phosphate-mannose--protein mannosyltransferase 1 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: O74189
Assay: In vitro inhibition of Candida albicans protein mannosyl transferase 1
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 587.64, ALogP 6.84, HBA 6, HBD 1, PSA 76.07, QED 0.21
Compound (SMILES): Cc1nc(C#Cc2cncc(-c3ccncc3)c2)cs1
InChIKey: ZWHQOIOUVWTJNC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro potency against human recombinant mGlu5 receptor was determined by [Ca2+] flux assay using glutamate as agonist
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 277.35, ALogP 3.31, HBA 4, HBD 0, PSA 38.67, QED 0.64
Compound (SMILES): N#Cc1c(C2CCCNC2)cc(-c2c(O)cccc2O)nc1N
InChIKey: VYLKDJPATHVWKR-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human I-kappa-B-kinase beta (IKK beta)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 310.36, ALogP 2.08, HBA 6, HBD 4, PSA 115.19, QED 0.67
Compound (SMILES): CCCCCCCOc1cccc(O)c1-c1cc(C2CCNCC2)c(C#N)c(N)n1
InChIKey: CHGDFHFPFZBZLC-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human I-kappa-B-kinase beta (IKK beta)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 408.55, ALogP 4.72, HBA 6, HBD 3, PSA 104.19, QED 0.52
Compound (SMILES): Cc1nc(C#Cc2ccc(-c3ccccc3)nc2)cs1
InChIKey: OUYHNXKLIHUODF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro potency against human recombinant mGlu5 receptor was determined by [Ca2+] flux assay using glutamate as agonist
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 276.36, ALogP 3.91, HBA 3, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): COc1ccc(Sc2ccccc2N2CCN(CC(=O)O)C(C)C2)cc1
InChIKey: XGVHIDAKYZOTDN-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of uptake of [3H]-glycine into cells transfected with human GlyT-1b transporter
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 372.49, ALogP 3.44, HBA 5, HBD 1, PSA 53.01, QED 0.84
Compound (SMILES): COc1ccc(Sc2ccccc2N2CCN(CC(=O)O)CC2)cc1
InChIKey: WTOJCCONXJJYOX-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of uptake of [3H]-glycine into cells transfected with human GlyT-1b transporter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.46, ALogP 3.05, HBA 5, HBD 1, PSA 53.01, QED 0.86
Compound (SMILES): COc1ccc(CC(N)c2cc(-c3ccccc3O)nc(N)c2C#N)cc1
InChIKey: UKEISMOMLMVVOL-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against recombinant human I-kappa-B-kinase beta 
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 360.42, ALogP 3.16, HBA 6, HBD 3, PSA 118.18, QED 0.64
Compound (SMILES): N#Cc1c(C2CCNCC2)cc(-c2c(O)cccc2O)nc1N
InChIKey: KAPKDVLRKQXXCW-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human I-kappa-B-kinase beta (IKK beta)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 310.36, ALogP 2.08, HBA 6, HBD 4, PSA 115.19, QED 0.67
Compound (SMILES): CCOc1cccc(O)c1-c1cc(C2CCNCC2)c(C#N)c(N)n1
InChIKey: MVGQQBPAEOYRLV-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human I-kappa-B-kinase beta (IKK beta)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 338.41, ALogP 2.77, HBA 6, HBD 3, PSA 104.19, QED 0.79
Compound (SMILES): COc1ccc(-c2cc3c(NC(=O)c4cccc(F)c4)ncnc3o2)cc1
InChIKey: CZXJNJMEDFWKLF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human Glycogen synthase kinase-3 beta
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 363.35, ALogP 4.29, HBA 5, HBD 1, PSA 77.25, QED 0.59
Compound (SMILES): COc1ccc(-c2cc3c(NC(=O)c4ccco4)ncnc3o2)cc1
InChIKey: QZNRCVXCWYVMOI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human Glycogen synthase kinase-3 beta
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 335.32, ALogP 3.74, HBA 6, HBD 1, PSA 90.39, QED 0.61
Compound (SMILES): CC(C)C(N)c1cc(-c2ccccc2O)nc(N)c1C#N
InChIKey: VAMRMTSPCUPLLX-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against recombinant human I-kappa-B-kinase beta 
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 282.35, ALogP 2.56, HBA 5, HBD 3, PSA 108.95, QED 0.8
Compound (SMILES): N#Cc1c(CCN)cc(-c2ccccc2O)nc1N
InChIKey: WJPOGRVUOAZXTD-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against recombinant human I-kappa-B-kinase beta 
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 254.29, ALogP 1.41, HBA 5, HBD 3, PSA 108.95, QED 0.77
Compound (SMILES): COc1cc(COC(=O)/C=C/c2ccccc2)cc(OC)c1OC
InChIKey: XMNKEDMDECDVBJ-MDZDMXLPSA-N
Target: 17-beta-hydroxysteroid-dehydrogenase (SINGLE PROTEIN), Cochliobolus lunatus
UniProt: O93874
Assay: Inhibitory activity against 17 beta-hydroxysteroid dehydrogenase catalysed oxidation reaction
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 328.36, ALogP 3.47, HBA 5, HBD 0, PSA 53.99, QED 0.58
Compound (SMILES): CC(C)COc1cccc(O)c1-c1cc(C2CCCNC2)c(C#N)c(N)n1
InChIKey: HCZMHLCSAHGURN-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human I-kappa-B-kinase beta (IKK beta)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 366.47, ALogP 3.41, HBA 6, HBD 3, PSA 104.19, QED 0.75
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2cccc(CCC(=O)O)c2)cc1
InChIKey: VWVIWSLVLYAQFF-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of [3H]dexamethasone binding to glucocorticoid receptor
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 544.67, ALogP 6.38, HBA 5, HBD 2, PSA 95.94, QED 0.21
Compound (SMILES): O=C(Nc1ccc2nc(O)oc2c1)C(=O)N1CCC(Cc2ccc(F)cc2)CC1
InChIKey: GKGRZLGAQZPEHO-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]-ifenprodil from NR2B in Wistar rat brain membrane after 120 mins by liquid scintillation counting analysis
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 397.41, ALogP 3.09, HBA 5, HBD 2, PSA 95.67, QED 0.66
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccc(CCCC(=O)O)cc2)cc1
InChIKey: DVRXYXZNRPMKQA-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor Dexamethasone response in reporter gene assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 558.7, ALogP 6.77, HBA 5, HBD 2, PSA 95.94, QED 0.19
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](O)C1CCCCC1
InChIKey: GEYAECFZIOSBHE-RBUKOAKNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human Thrombin
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 407.94, ALogP 2.35, HBA 4, HBD 3, PSA 95.66, QED 0.67
Compound (SMILES): CC(Nc1nc(N)nc(NCCCc2ccccc2)n1)c1ccccc1
InChIKey: VZOLQSJNORAHPF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity against 5-Hydroxy tryptamine 7 receptor
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 348.45, ALogP 3.67, HBA 6, HBD 3, PSA 88.75, QED 0.54
Compound (SMILES): Cc1ccc(Sc2ccccc2N2CC(C)N(CC(=O)O)CC2C)cc1
InChIKey: LYXNCDUSNBFCIB-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of uptake of [3H]-glycine into cells transfected with human GlyT-1b transporter
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 370.52, ALogP 4.13, HBA 4, HBD 1, PSA 43.78, QED 0.86
Compound (SMILES): CC(C)N1CCC(NC(=O)c2cc3ccccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1
InChIKey: MMGXOGPDBICRQF-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 483.04, ALogP 5.66, HBA 6, HBD 1, PSA 63.3, QED 0.38
Compound (SMILES): CC(Nc1nc(N)nc(NCCOc2ccccc2)n1)c1ccccc1
InChIKey: PIUOACOVBKELNG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Antagonist activity at 5-HT7 receptor (unknown origin)
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](Nc1cncc(NCCOc2ccccc2)c1)c1ccccc1
InChIKey: OMBMYCGDSUHZOT-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity against 5-Hydroxy tryptamine 7 receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 333.44, ALogP 4.75, HBA 4, HBD 2, PSA 46.18, QED 0.58
Compound (SMILES): CC1CN(c2ccccc2Sc2ccc(Cl)cc2)C(C)CN1CC(=O)O
InChIKey: JWJRJOKVXACSQY-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of uptake of [3H]-glycine into cells transfected with human GlyT-1b transporter
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 390.94, ALogP 4.47, HBA 4, HBD 1, PSA 43.78, QED 0.82
Compound (SMILES): CC1CN(c2ccccc2Sc2ccc(O)cc2)C(C)CN1CC(=O)O
InChIKey: PCQJAOOELCNQMN-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of uptake of [3H]-glycine into cells transfected with human GlyT-1b transporter
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 372.49, ALogP 3.53, HBA 5, HBD 2, PSA 64.01, QED 0.84
Compound (SMILES): O=C(NC1CCN(C2CCCCC2)CC1)c1cc2ccccc2n1Cc1cc(-c2ccc(Cl)s2)on1
InChIKey: MTUYNQQKDJKGGI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against serine protease factor Xa
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 523.1, ALogP 6.59, HBA 6, HBD 1, PSA 63.3, QED 0.31
Compound (SMILES): O=C(c1cc2ccccc2n1Cc1cc(-c2ccc(Cl)s2)on1)N1CCC(Nc2ccncc2)CC1
InChIKey: MGMRQNKJMRCNMF-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 518.04, ALogP 6.17, HBA 7, HBD 1, PSA 76.19, QED 0.29
Compound (SMILES): C[C@H](Nc1cncc(NCCOc2ccc(F)cc2)c1)c1ccccc1
InChIKey: WZOLAPLLOXSNMF-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity against 5-Hydroxy tryptamine 7 receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 351.43, ALogP 4.88, HBA 4, HBD 2, PSA 46.18, QED 0.57
Compound (SMILES): CC(=O)Nc1ccc(Sc2ccccc2N2CC(C)N(CC(=O)O)CC2C)cc1
InChIKey: IJOSWIDZDBURQU-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of uptake of [3H]-glycine into cells transfected with human GlyT-1b transporter
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 413.54, ALogP 3.78, HBA 5, HBD 2, PSA 72.88, QED 0.75
Compound (SMILES): O=C(/C=C/c1ccccc1)Oc1cccc2ccccc12
InChIKey: ILDQBAOOYYSRDQ-BUHFOSPRSA-N
Target: 17-beta-hydroxysteroid-dehydrogenase (SINGLE PROTEIN), Cochliobolus lunatus
UniProt: O93874
Assay: Inhibitory activity against 17 beta-hydroxysteroid dehydrogenase catalysed oxidation reaction
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 274.32, ALogP 4.46, HBA 2, HBD 0, PSA 26.3, QED 0.4
Compound (SMILES): CCCCCCCOc1cccc(O)c1-c1cc(C2CCCNC2)c(C#N)c(N)n1
InChIKey: PTSTWIBDKUCLBS-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human I-kappa-B-kinase beta (IKK beta)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 408.55, ALogP 4.72, HBA 6, HBD 3, PSA 104.19, QED 0.52
Compound (SMILES): N#Cc1c(C2CCNCC2)cc(-c2c(O)cccc2OCc2ccccc2)nc1N
InChIKey: DFMHAHQCZSYPKE-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human I-kappa-B-kinase beta (IKK beta)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 400.48, ALogP 3.95, HBA 6, HBD 3, PSA 104.19, QED 0.6
Compound (SMILES): COc1ccccc1-c1nc(N)sc1-c1ccnc2ccccc12
InChIKey: FMZVLSNGZLYUDF-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 333.42, ALogP 4.62, HBA 5, HBD 1, PSA 61.03, QED 0.59
Compound (SMILES): Cc1cccc(-c2n[nH]cc2-c2ccc3ncccc3n2)n1
InChIKey: LBPKYPYHDKKRFS-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 (0.020-0.026)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 287.33, ALogP 3.39, HBA 4, HBD 1, PSA 67.35, QED 0.61
Compound (SMILES): COc1ccc(Sc2ccc(Cl)cc2N2CC(C)N(CC(=O)O)CC2C)cc1
InChIKey: JSVXVCHEVWOFFP-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of uptake of [3H]-glycine into cells transfected with human GlyT-1b transporter
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 420.96, ALogP 4.48, HBA 5, HBD 1, PSA 53.01, QED 0.74
Compound (SMILES): CC(N)Cc1cc(-c2ccccc2O)nc(N)c1C#N
InChIKey: FCQJROZHCJNAHL-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against recombinant human I-kappa-B-kinase beta 
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 268.32, ALogP 1.8, HBA 5, HBD 3, PSA 108.95, QED 0.79
Compound (SMILES): N#Cc1c(CC(N)c2ccccc2)cc(-c2ccccc2O)nc1N
InChIKey: AAULHXMYIYHOPY-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against recombinant human I-kappa-B-kinase beta 
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 330.39, ALogP 3.15, HBA 5, HBD 3, PSA 108.95, QED 0.68
Compound (SMILES): N#Cc1c(C2CCCNC2)cc(-c2c(O)cccc2OCC2CC2)nc1N
InChIKey: LRAIEGOIIAZHRP-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human I-kappa-B-kinase beta (IKK beta)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 364.45, ALogP 3.16, HBA 6, HBD 3, PSA 104.19, QED 0.75
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)c1ccccc1
InChIKey: USYLUNDCZMJZNF-OALUTQOASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human Thrombin
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 401.89, ALogP 2.14, HBA 4, HBD 3, PSA 95.66, QED 0.69
Compound (SMILES): COc1ccc(Sc2ccc(Cl)cc2N2CCN(CC(=O)O)[C@H](C)C2)cc1
InChIKey: RXLKHTMQOSDEFY-CQSZACIVSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of uptake of [3H]-glycine into cells transfected with human GlyT-1b transporter
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 406.94, ALogP 4.09, HBA 5, HBD 1, PSA 53.01, QED 0.78
Compound (SMILES): O=C(Nc1ncnc2oc(-c3ccc(Cl)cc3)cc12)C1CCCC1
InChIKey: LBWVDGKCYLGXAS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human Glycogen synthase kinase-3 beta
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 341.8, ALogP 4.67, HBA 4, HBD 1, PSA 68.02, QED 0.75
Compound (SMILES): O=C(/C=C/c1ccccc1)OCN1C(=O)c2ccccc2C1=O
InChIKey: NIJJDJGSTXBRTN-ZHACJKMWSA-N
Target: 17-beta-hydroxysteroid-dehydrogenase (SINGLE PROTEIN), Cochliobolus lunatus
UniProt: O93874
Assay: Inhibitory activity against 17 beta-hydroxysteroid dehydrogenase catalysed oxidation reaction
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 307.31, ALogP 2.5, HBA 4, HBD 0, PSA 63.68, QED 0.49
Compound (SMILES): N#Cc1c(C2CCCCN2)cc(-c2ccccc2O)nc1N
InChIKey: NSOIZUKCTOHQJE-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against recombinant human I-kappa-B-kinase beta
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 294.36, ALogP 2.72, HBA 5, HBD 3, PSA 94.96, QED 0.79
Compound (SMILES): N#Cc1c(-c2cccnc2)cc(-c2ccccc2O)nc1N
InChIKey: CKLKZEVFAQVWPZ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against recombinant human I-kappa-B-kinase beta
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 288.31, ALogP 2.97, HBA 5, HBD 2, PSA 95.82, QED 0.76
Compound (SMILES): Cc1nc(C#Cc2ccccc2C)cs1
InChIKey: XDQBEOSJZSBVGG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro potency against human recombinant mGlu5 receptor was determined by [Ca2+] flux assay using glutamate as agonist
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 213.31, ALogP 3.16, HBA 2, HBD 0, PSA 12.89, QED 0.61
Compound (SMILES): C[C@H](Nc1cncc(NCCc2ccccc2)c1)c1ccccc1
InChIKey: JMAXQLGYOPPXFM-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity against 5-Hydroxy tryptamine 7 receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 317.44, ALogP 4.91, HBA 3, HBD 2, PSA 36.95, QED 0.65
Compound (SMILES): C[C@H](Nc1cncc(NCCc2ccc(F)cc2)c1)c1ccccc1
InChIKey: MXLZYJMFANQLHO-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity against 5-Hydroxy tryptamine 7 receptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 335.43, ALogP 5.05, HBA 3, HBD 2, PSA 36.95, QED 0.63
Compound (SMILES): Cc1ccc(-c2cc3c(NC(=O)C4CCCC4)ncnc3o2)cc1
InChIKey: FLBUNNVMGVJOEF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human Glycogen synthase kinase-3 beta
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 321.38, ALogP 4.33, HBA 4, HBD 1, PSA 68.02, QED 0.78
Compound (SMILES): CC1CN(c2ccccc2Sc2ccc(F)cc2)C(C)CN1CC(=O)O
InChIKey: MKKFPVZTAAVTDJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of uptake of [3H]-glycine into cells transfected with human GlyT-1b transporter
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 374.48, ALogP 3.96, HBA 4, HBD 1, PSA 43.78, QED 0.86
Compound (SMILES): Cc1cccc(C#Cc2csc(C)n2)c1
InChIKey: LYHRSGPNRBPYDG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity in agonist-induced phosphoinositide hydrolysis in CHO cells expressing mGluR5a
Measurement: IC50 = 82.6 nM (pChEMBL 7.079999923706055)
Descriptors: MW 213.31, ALogP 3.16, HBA 2, HBD 0, PSA 12.89, QED 0.61
Compound (SMILES): CCCOc1cccc(O)c1-c1cc(C2CCCNC2)c(C#N)c(N)n1
InChIKey: MOMLCJXOIMMUMB-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human I-kappa-B-kinase beta (IKK beta)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 352.44, ALogP 3.16, HBA 6, HBD 3, PSA 104.19, QED 0.76
Compound (SMILES): N#Cc1c(C2CCNCC2)cc(-c2c(O)cccc2OCC2CC2)nc1N
InChIKey: DYVFBWXIOCLHPP-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human I-kappa-B-kinase beta (IKK beta)
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 364.45, ALogP 3.16, HBA 6, HBD 3, PSA 104.19, QED 0.75
Compound (SMILES): CC1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccc(O)cc3)c2O)O1
InChIKey: IQHPDUUSMBMDGN-WEVVVXLNSA-N
Target: Ornithine decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P11926
Assay: Inhibition of phorbol ester-induced ornithine decarboxylase in human MCF7 cells after 6 hrs
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 322.36, ALogP 4.18, HBA 4, HBD 2, PSA 66.76, QED 0.66
Compound (SMILES): CN(CC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1)CC(=O)O
InChIKey: KZWQAWBTWNPFPW-QGZVFWFLSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of uptake of [3H]-glycine into cells transfected with human GlyT-1b transporter
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 367.37, ALogP 4.23, HBA 3, HBD 1, PSA 49.77, QED 0.76
Compound (SMILES): CN(CC[C@@H](Oc1ccc(-c2ccccc2)cc1)c1ccc(F)cc1)CC(=O)O
InChIKey: FDORQEIHOKEJNX-HSZRJFAPSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of uptake of [3H]-glycine into cells transfected with human GlyT-1b transporter
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 393.46, ALogP 5.02, HBA 3, HBD 1, PSA 49.77, QED 0.55
Compound (SMILES): CC(N)c1cc(-c2ccccc2O)nc(N)c1C#N
InChIKey: KRPSCEGMQAZBHM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against recombinant human I-kappa-B-kinase beta 
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 254.29, ALogP 1.93, HBA 5, HBD 3, PSA 108.95, QED 0.76
Compound (SMILES): CCCCC(N)c1cc(-c2ccccc2O)nc(N)c1C#N
InChIKey: NTAHTPBAKPQOHK-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against recombinant human I-kappa-B-kinase beta 
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 296.37, ALogP 3.1, HBA 5, HBD 3, PSA 108.95, QED 0.79
Compound (SMILES): O=C(/C=C/c1ccccc1)OCc1ccccc1
InChIKey: NGHOLYJTSCBCGC-VAWYXSNFSA-N
Target: 17-beta-hydroxysteroid-dehydrogenase (SINGLE PROTEIN), Cochliobolus lunatus
UniProt: O93874
Assay: Inhibitory activity against 17 beta-hydroxysteroid dehydrogenase catalysed oxidation reaction
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 238.29, ALogP 3.44, HBA 2, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): CC(C)Oc1cccc(O)c1-c1cc(C2CCCNC2)c(C#N)c(N)n1
InChIKey: JYTIDQGFWDCKPN-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human I-kappa-B-kinase beta (IKK beta)
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 352.44, ALogP 3.16, HBA 6, HBD 3, PSA 104.19, QED 0.78
Compound (SMILES): O=C(OCc1ccccc1)c1cc2ccccc2oc1=O
InChIKey: TWXSEJRQEDMZKQ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid-dehydrogenase (SINGLE PROTEIN), Cochliobolus lunatus
UniProt: O93874
Assay: Inhibitory activity against 17 beta-hydroxysteroid dehydrogenase catalysed oxidation reaction
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 280.28, ALogP 3.15, HBA 4, HBD 0, PSA 56.51, QED 0.55
Compound (SMILES): N#Cc1c(C2CCCNC2)cc(-c2c(O)cccc2OCC2CCC2)nc1N
InChIKey: YLQCMQRAHFNHMO-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human I-kappa-B-kinase beta (IKK beta)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 378.48, ALogP 3.55, HBA 6, HBD 3, PSA 104.19, QED 0.73
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2cccc(CCCC(=O)O)c2)cc1
InChIKey: UROVKNONYIRYFX-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of [3H]dexamethasone binding to human glucocorticoid receptor
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 558.7, ALogP 6.77, HBA 5, HBD 2, PSA 95.94, QED 0.19
Compound (SMILES): COc1ccc(Sc2ccc(Cl)cc2N2CCN(CC(=O)O)[C@@H](C)C2)cc1
InChIKey: RXLKHTMQOSDEFY-AWEZNQCLSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of uptake of [3H]-glycine into cells transfected with human GlyT-1b transporter
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 406.94, ALogP 4.09, HBA 5, HBD 1, PSA 53.01, QED 0.78
Compound (SMILES): CN1CCCC(c2cc(-c3ccccc3O)nc(N)c2C#N)C1
InChIKey: WQKHIXZHZZBCAG-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against recombinant human I-kappa-B-kinase beta
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 308.38, ALogP 2.72, HBA 5, HBD 2, PSA 86.17, QED 0.89
Compound (SMILES): CC(C)N1CCC(NC(=O)c2cc3ccccc3n2Cc2cc(-c3ccc(Cl)s3)no2)CC1
InChIKey: VBPAXWNURRSMSW-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 483.04, ALogP 5.66, HBA 6, HBD 1, PSA 63.3, QED 0.38
Compound (SMILES): CC1CN(c2ccccc2Sc2ccccc2)C(C)CN1CC(=O)O
InChIKey: RNWWELXCECAMRH-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of uptake of [3H]-glycine into cells transfected with human GlyT-1b transporter
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 356.49, ALogP 3.82, HBA 4, HBD 1, PSA 43.78, QED 0.88
Compound (SMILES): O=C(Nc1ncnc2oc(-c3ccc(F)cc3)cc12)C1CCCC1
InChIKey: KNSAFCHDUCVCQH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human Glycogen synthase kinase-3 beta
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 325.34, ALogP 4.16, HBA 4, HBD 1, PSA 68.02, QED 0.78
Compound (SMILES): O=C(/C=C/c1ccccc1)OCCN1C(=O)c2ccccc2C1=O
InChIKey: XEDBYYXKMTYTDP-ZHACJKMWSA-N
Target: 17-beta-hydroxysteroid-dehydrogenase (SINGLE PROTEIN), Cochliobolus lunatus
UniProt: O93874
Assay: Inhibitory activity against 17 beta-hydroxysteroid dehydrogenase catalysed oxidation reaction
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 321.33, ALogP 2.54, HBA 4, HBD 0, PSA 63.68, QED 0.48
Compound (SMILES): CNc1nc(-c2ccccc2O)cc(C2CCCNC2)c1C#N
InChIKey: FYJAMEFWBXWHSX-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against recombinant human I-kappa-B-kinase beta
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 308.39, ALogP 2.83, HBA 5, HBD 3, PSA 80.97, QED 0.81
Compound (SMILES): Cc1ccc(C#Cc2csc(C)n2)cc1
InChIKey: AIMMPGMZHVMWCT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro potency against human recombinant mGlu5 receptor was determined by [Ca2+] flux assay using glutamate as agonist
Measurement: IC50 = 845 nM (pChEMBL 6.070000171661377)
Descriptors: MW 213.31, ALogP 3.16, HBA 2, HBD 0, PSA 12.89, QED 0.61
Compound (SMILES): Cc1nc(C#Cc2ccccc2-c2ccccc2)cs1
InChIKey: BXIUXCNGUNCOFW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro potency against human recombinant mGlu5 receptor was determined by [Ca2+] flux assay using glutamate as agonist
Measurement: IC50 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 275.38, ALogP 4.52, HBA 2, HBD 0, PSA 12.89, QED 0.6
Compound (SMILES): CC(C)NC1CCN(C(=O)c2cc3ccccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1
InChIKey: HAHDTUXAQNSETN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against serine protease factor Xa
Measurement: Ki = 2997 nM (pChEMBL 5.519999980926514)
Descriptors: MW 483.04, ALogP 5.66, HBA 6, HBD 1, PSA 63.3, QED 0.38
Compound (SMILES): O=C(Nc1ncnc2oc(-c3cccnc3)cc12)C1CCCC1
InChIKey: ZSPPFDDJLOSQKQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human Glycogen synthase kinase-3 beta
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 308.34, ALogP 3.41, HBA 5, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): CC1CN(c2ccccc2Sc2ccc(-c3ccccc3)cc2)C(C)CN1CC(=O)O
InChIKey: ZUESIWVTDPYSCL-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of uptake of [3H]-glycine into cells transfected with human GlyT-1b transporter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 432.59, ALogP 5.49, HBA 4, HBD 1, PSA 43.78, QED 0.56
Compound (SMILES): CCCCCOc1cccc(O)c1-c1cc(C2CCCNC2)c(C#N)c(N)n1
InChIKey: SSSLRTDQKYZAHB-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human I-kappa-B-kinase beta (IKK beta)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 380.49, ALogP 3.94, HBA 6, HBD 3, PSA 104.19, QED 0.63
Compound (SMILES): N#Cc1c(C2CCNCC2)cc(-c2c(O)cccc2OCC2CCC2)nc1N
InChIKey: YCBMOJCSUJUUBS-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human I-kappa-B-kinase beta (IKK beta)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 378.48, ALogP 3.55, HBA 6, HBD 3, PSA 104.19, QED 0.73
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc3c(c2O)C=CC(C)(C)O3)cc1
InChIKey: XEVCTBKORYCFCZ-UXBLZVDNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate by spectrophotometry based Ellman's method
Measurement: IC50 = 74710 nM (pChEMBL 4.130000114440918)
Descriptors: MW 336.39, ALogP 4.48, HBA 4, HBD 1, PSA 55.76, QED 0.66
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(O)cc2O)cc1
InChIKey: ADRQFDIWPRFKSP-RUDMXATFSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 270.28, ALogP 3, HBA 4, HBD 2, PSA 66.76, QED 0.66
Compound (SMILES): c1ccc(CCCNc2ncnc3nc(-c4ccc(N5CCOCC5)nc4)cnc23)cc1
InChIKey: ACYKCDNEHYDFTF-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: In vitro inhibitory concentration against Adenosine kinase in cycstolic assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 427.51, ALogP 3.36, HBA 8, HBD 1, PSA 88.95, QED 0.45
Compound (SMILES): C[C@H](Nc1nc(N)nc(NCCc2ccc(F)cc2)n1)c1ccc(F)cc1
InChIKey: RCELUXDYJXBIDG-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 370.41, ALogP 3.56, HBA 6, HBD 3, PSA 88.75, QED 0.59
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccc(CCCC(=O)NCCCC(=O)O)cc2)cc1
InChIKey: GKPIXRSGSZCXGX-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of [3H]dexamethasone binding to glucocorticoid receptor
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 643.81, ALogP 6.67, HBA 6, HBD 3, PSA 125.04, QED 0.11
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2cccc(CCNC(=O)CCC(=O)O)c2)cc1
InChIKey: JRDQTJQNLDCNHI-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 615.75, ALogP 5.89, HBA 6, HBD 3, PSA 125.04, QED 0.15
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2cccc(CCNC(=O)CCCC(=O)O)c2)cc1
InChIKey: SAEWPTKEQAOOEK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of [3H]dexamethasone binding to glucocorticoid receptor
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 629.78, ALogP 6.28, HBA 6, HBD 3, PSA 125.04, QED 0.13
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2cccc(OCC(=O)NCCCC(=O)O)c2)cc1
InChIKey: NNGQDVVTNUAISS-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 631.75, ALogP 5.73, HBA 7, HBD 3, PSA 134.27, QED 0.13
Compound (SMILES): CC(C)(C)[C@@H](O)C(=O)N1CC[C@H]1C(=O)NCc1cc(Cl)ccc1CN
InChIKey: OYRFSDDCPNYGHJ-GJZGRUSLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human Thrombin
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 367.88, ALogP 1.42, HBA 4, HBD 3, PSA 95.66, QED 0.73
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(Oc2ccccc2)cc1)Cc1ccc(F)cc1F
InChIKey: JFMRDJSHFJJWFS-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of [3H]dexamethasone binding to human glucocorticoid receptor
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 508.59, ALogP 6.64, HBA 4, HBD 1, PSA 58.64, QED 0.28
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(Oc2cccc(OC[C@@H](O)C[C@@H](O)CC(=O)O)c2)cc1)Cc1ccc(F)cc1F
InChIKey: BDFAGUJHMUVCCC-SXOMAYOGSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of [3H]dexamethasone binding to human glucocorticoid receptor
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 670.73, ALogP 5.61, HBA 8, HBD 4, PSA 145.63, QED 0.12
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(Oc2cccc(OC[C@@H]3C[C@@H](O)CC(=O)O3)c2)cc1)Cc1ccc(F)cc1F
InChIKey: OSDKDEOQDACNIS-VIZCGCQYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of [3H]dexamethasone binding to human glucocorticoid receptor
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 652.72, ALogP 6.09, HBA 8, HBD 2, PSA 114.4, QED 0.18
Compound (SMILES): C[C@H](Nc1nc(N)nc(NCCc2ccccn2)n1)c1ccc(F)cc1
InChIKey: VMCXNZCTQSEQQQ-LBPRGKRZSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity against 5-Hydroxy tryptamine 7 receptor
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 353.4, ALogP 2.82, HBA 7, HBD 3, PSA 101.64, QED 0.6
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccc(CCC(=O)O)cc2)cc1
InChIKey: CXMGOWOOYBXKEU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of [3H]dexamethasone binding to human glucocorticoid receptor
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 544.67, ALogP 6.38, HBA 5, HBD 2, PSA 95.94, QED 0.21
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2cccc(OCC(=O)NCCO[C@H]3CC[C@@]4(C)[C@@H](C3)C[C@@H](O)[C@@H]3[C@@H]4C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]34)c2)cc1
InChIKey: UWDRDAFDHACWKX-QAXBUIEQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of [3H]dexamethasone binding to human glucocorticoid receptor
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 980.28, ALogP 9.35, HBA 10, HBD 5, PSA 183.96, QED 0.05
Compound (SMILES): C[C@H](Nc1nc(NCCOc2ccccc2)nc(N(C)C)n1)c1ccccc1
InChIKey: FNZPBJJVYKUBAG-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity against 5-Hydroxy tryptamine 7 receptor
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 378.48, ALogP 3.6, HBA 7, HBD 2, PSA 75.2, QED 0.55
Compound (SMILES): Cc1nc(NCCOc2ccccc2)nc(N[C@@H](C)c2ccccc2)n1
InChIKey: RDWPTIYVQXOKDL-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity against 5-Hydroxy tryptamine 7 receptor
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 349.44, ALogP 3.84, HBA 6, HBD 2, PSA 71.96, QED 0.6
Compound (SMILES): CC(C)N1CCC(NC(=O)c2cc3ccccc3n2-c2cccc(Cl)c2)CC1
InChIKey: AYWFFTBSKJPXKS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor Xa
Measurement: Ki = 9010 nM (pChEMBL 5.039999961853027)
Descriptors: MW 395.93, ALogP 4.89, HBA 3, HBD 1, PSA 37.27, QED 0.68
Compound (SMILES): CC(C)N1CCC(NC(=O)c2cc3ccccc3n2Cc2ccc(Cl)cc2)CC1
InChIKey: FXQMOQVEXWRJHX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor Xa
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 409.96, ALogP 4.95, HBA 3, HBD 1, PSA 37.27, QED 0.65
Compound (SMILES): CC(C)N1CCC(NC(=O)c2cc3ccccc3n2Cc2cnc(-c3ccc(Cl)s3)s2)CC1
InChIKey: DBUBLUXPBHYRHZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor Xa
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 499.11, ALogP 6.13, HBA 6, HBD 1, PSA 50.16, QED 0.35
Compound (SMILES): C[C@H](Nc1cccc(NCCc2ccccc2)n1)c1ccccc1
InChIKey: GHOPAWQERZTYLK-KRWDZBQOSA-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 317.44, ALogP 4.91, HBA 3, HBD 2, PSA 36.95, QED 0.65
Compound (SMILES): C[C@H](Nc1cccc(NCCOc2ccccc2)n1)c1ccccc1
InChIKey: HIQDKLJUYSKSDB-KRWDZBQOSA-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 333.44, ALogP 4.75, HBA 4, HBD 2, PSA 46.18, QED 0.58
Compound (SMILES): CC(C)N1CCC(NC(=O)c2cc3ccccc3n2CC(=O)Nc2cccc(Cl)c2)CC1
InChIKey: QIOZPGMOYGXSIH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor Xa
Measurement: Ki = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 452.99, ALogP 4.54, HBA 4, HBD 2, PSA 66.37, QED 0.58
Compound (SMILES): CS(=O)(=O)N1CCC(NC(=O)c2cc3ccccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1
InChIKey: DSSBUSBGXAYFEJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against serine protease factor Xa
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 519.05, ALogP 4.21, HBA 7, HBD 1, PSA 97.44, QED 0.41
Compound (SMILES): O=C(NC1CCN(CCO)CC1)c1cc2ccccc2n1Cc1cc(-c2ccc(Cl)s2)on1
InChIKey: VDDFTMCWBWLRRC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against serine protease factor Xa
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 485.01, ALogP 4.25, HBA 7, HBD 2, PSA 83.53, QED 0.41
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C[C@@H](O)CC(=O)O)cc3)C[C@@]21C
InChIKey: GCPNKCRRGYTIOQ-AOJVJNHBSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of [3H]dexamethasone binding to human glucocorticoid receptor
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 517.67, ALogP 4.61, HBA 5, HBD 3, PSA 98.07, QED 0.48
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C[C@@H](O)C[C@@H](O)CC(=O)O)cc3)C[C@@]21C
InChIKey: VSBFTVFWFJKINP-WRFREBFJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of [3H]dexamethasone binding to human glucocorticoid receptor
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 561.72, ALogP 4.36, HBA 6, HBD 4, PSA 118.3, QED 0.35
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C[C@@H]4C[C@@H](O)CC(=O)O4)cc3)C[C@@]21C
InChIKey: AEMCKZFBFDARJV-WRFREBFJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Inhibition of dexamethasone-induced glucocorticoid receptor mediated tyrosine aminotransferase in rat hepatocytes
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 543.7, ALogP 4.84, HBA 6, HBD 2, PSA 87.07, QED 0.42
Compound (SMILES): Nc1nc(-c2ccccn2)c(-c2ccnc3ncccc23)s1
InChIKey: PQGWZYBFJQPWRT-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 (3.221-19.588)
Measurement: IC50 = 7940 nM (pChEMBL 5.099999904632568)
Descriptors: MW 305.37, ALogP 3.4, HBA 6, HBD 1, PSA 77.58, QED 0.61
Compound (SMILES): Cc1ccc(-c2nc(N)sc2-c2ccnc3ccccc23)nc1
InChIKey: USWZUNDOUGZOOF-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 318.41, ALogP 4.31, HBA 5, HBD 1, PSA 64.69, QED 0.6
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccccc2)cc1
InChIKey: KQDPGOGGRVXIMO-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor Dexamethasone response
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 472.61, ALogP 6.37, HBA 4, HBD 1, PSA 58.64, QED 0.31
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccc(OC[C@@H](O)C[C@@H](O)CC(=O)O)cc2)cc1
InChIKey: DPFXGLNZSHRKPJ-IZLXSDGUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of [3H]dexamethasone binding to human glucocorticoid receptor
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 634.75, ALogP 5.33, HBA 8, HBD 4, PSA 145.63, QED 0.13
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccc(OC[C@@H]3C[C@@H](O)CC(=O)O3)cc2)cc1
InChIKey: ZOQHEGMUYRVWSJ-JOMNFKBKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of [3H]dexamethasone binding to human glucocorticoid receptor
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 616.74, ALogP 5.81, HBA 8, HBD 2, PSA 114.4, QED 0.19
Compound (SMILES): Nc1nc(-c2ccccn2)c(-c2ccc3ncccc3n2)s1
InChIKey: NQQBKOGAKSBCSI-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 32609 nM (pChEMBL 4.489999771118164)
Descriptors: MW 305.37, ALogP 3.4, HBA 6, HBD 1, PSA 77.58, QED 0.61
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccc(CCCC(=O)NCC(=O)O)cc2)cc1
InChIKey: QLTXALWODKFLKU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of [3H]dexamethasone binding to glucocorticoid receptor
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 615.75, ALogP 5.89, HBA 6, HBD 3, PSA 125.04, QED 0.15
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccc(CCCC(=O)NCCC(=O)O)cc2)cc1
InChIKey: MSLCZXYSBUHHTA-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of [3H]dexamethasone binding to glucocorticoid receptor
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 629.78, ALogP 6.28, HBA 6, HBD 3, PSA 125.04, QED 0.13
Compound (SMILES): CC(C)(C)[C@@H](O)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN
InChIKey: PNAHCXCCVILOIN-HOTGVXAUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human Thrombin
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 381.9, ALogP 1.81, HBA 4, HBD 3, PSA 95.66, QED 0.72