lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@@H](Cc1ccncc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: JXXVTKYSEJEATG-XHPANXIASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: In vitro activation of mouse recombinant Melanocortin-1 receptor.
Measurement: EC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 696.81, ALogP 0.09, HBA 7, HBD 8, PSA 252.57, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: UIBDIGUMWQQJIJ-XHPANXIASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: In vitro activation of mouse recombinant Melanocortin-1 receptor.
Measurement: EC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 696.81, ALogP 0.09, HBA 7, HBD 8, PSA 252.57, QED 0.04
Compound (SMILES): CC(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: YVMNAKQQXPYPRY-UYEZAFAQSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: In vitro activation of mouse recombinant Melanocortin-1 receptor.
Measurement: EC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 707.84, ALogP 0.92, HBA 6, HBD 7, PSA 230.89, QED 0.05
Compound (SMILES): CC(C)(C)N(CCO)C(=O)c1ccccc1CCC(O)Cc1ccccc1C(=O)N(CCO)C(C)(C)c1ccc2ccccc2c1
InChIKey: QQMCQOZEGIKRSY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 624.82, ALogP 5.98, HBA 5, HBD 3, PSA 101.31, QED 0.17
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(-c2cc(/C=C3/CN4CCC3CC4)on2)cc1
InChIKey: PWWIFONZRLYSFR-ATVHPVEESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: The compound was tested for its binding affinity against M1 human recombinant muscarinic receptor in CHO cells.
Measurement: IC50 = 806 nM (pChEMBL 6.090000152587891)
Descriptors: MW 381.48, ALogP 4.8, HBA 5, HBD 1, PSA 67.6, QED 0.83
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(-c2cc(/C=C3\CN4CCC3CC4)on2)cc1
InChIKey: PWWIFONZRLYSFR-SFQUDFHCSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: The compound was tested for its binding affinity against M1 human recombinant muscarinic receptor in CHO cells.
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 381.48, ALogP 4.8, HBA 5, HBD 1, PSA 67.6, QED 0.83
Compound (SMILES): COc1ccc2oc(Cc3ccccc3OC)c(CCNC(C)=O)c2c1
InChIKey: UUCZUAXLGXFIDX-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity on human melatonin receptor type 1A stably transfected in human embryonic kidney (HEK 293) using 2-[125I]iodomelatonin as radioligand.
Measurement: Ki = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 353.42, ALogP 3.72, HBA 4, HBD 1, PSA 60.7, QED 0.7
Compound (SMILES): COc1ccc(Cc2oc3ccc(OC)cc3c2CCNC(C)=O)cc1
InChIKey: OYSSILXTMOYKFA-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity on human melatonin receptor type 1A stably transfected in human embryonic kidney (HEK 293) using 2-[125I]iodomelatonin as radioligand.
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 353.42, ALogP 3.72, HBA 4, HBD 1, PSA 60.7, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2c(F)c(F)cc(F)c2F)c(Cl)c1
InChIKey: WWGYGGVLOPELMJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: In vitro inhibitory activity against human carbonic anhydrase I (hCAI)
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 418.78, ALogP 2.34, HBA 4, HBD 2, PSA 106.33, QED 0.59
Compound (SMILES): COc1ccc2c(c1)C(C#CC1CC1)(C(F)(F)F)OC(=O)N2
InChIKey: FPBYXKHVUCBCEJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase enzyme
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 311.26, ALogP 3.43, HBA 3, HBD 1, PSA 47.56, QED 0.81
Compound (SMILES): O=C1Nc2c(Cl)cc(Cl)cc2C(C#CC2CC2)(C(F)(F)F)O1
InChIKey: KNUIJNWNMCAWMR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase enzyme
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 350.12, ALogP 4.73, HBA 2, HBD 1, PSA 38.33, QED 0.69
Compound (SMILES): CN(C)c1ccc2c(c1)C(C#CC1CC1)(C(F)(F)F)OC(=O)N2
InChIKey: SPVNTKYPTSKZGB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase enzyme
Measurement: IC50 = 816 nM (pChEMBL 6.090000152587891)
Descriptors: MW 324.3, ALogP 3.49, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): O=C(C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)NO
InChIKey: QLLHBFHVPQQFRB-RPWUZVMVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity towards human recombinant fibroblast collagenase
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 459.55, ALogP 2.78, HBA 4, HBD 4, PSA 107.53, QED 0.26
Compound (SMILES): COc1ccc(C2=NN(C(C(=O)NS(=O)(=O)c3ccc(C(C)C)cc3)c3ccc4c(c3)OCO4)C(=O)CC2)c(OC)c1
InChIKey: NJZSWZOVZHVGPU-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of specific binding of [125I]ET1 (endothelin 1) to the endothelin A receptor of rat aorta membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 593.66, ALogP 4.13, HBA 9, HBD 1, PSA 132.83, QED 0.39
Compound (SMILES): CCCCCCCC/C=C\CCCCCCC/C=C1\CC(CO)(COC(C)=O)OC1=O
InChIKey: HRDMQXHVDZIOGQ-MKMLKQAKSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [H-20]phorbol12,13-dibutyrate (PDBU) from Protein kinase C alpha
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 436.63, ALogP 6.19, HBA 5, HBD 1, PSA 72.83, QED 0.12
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: LAGAITXTFHYXGS-CQSZACIVSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibition of tumor necrosis factor-alpha converting enzyme
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 340.4, ALogP 0.9, HBA 5, HBD 3, PSA 104.73, QED 0.39
Compound (SMILES): COC(=O)c1cc(-c2cccc(Cl)c2)c2c(c1)N(c1c(Cl)cccc1Cl)C(=O)NC2
InChIKey: KVVJBSJTQQDHPP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 461.73, ALogP 6.46, HBA 3, HBD 1, PSA 58.64, QED 0.46
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)NC(C(=O)NO)C(C)(C)SCc2cccnc2)cc1
InChIKey: AYPPVQRNMZPQMU-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibition of tumor necrosis factor-alpha converting enzyme
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 463.58, ALogP 2.35, HBA 7, HBD 3, PSA 117.62, QED 0.28
Compound (SMILES): COc1ccc2oc(Cc3c(Cl)cccc3Cl)c(CCNC(C)=O)c2c1
InChIKey: ARQIACLYOOHYPY-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity on human melatonin receptor type 1A stably transfected in human embryonic kidney (HEK 293) using 2-[125I]iodomelatonin as radioligand.
Measurement: Ki = 84.5 nM (pChEMBL 7.070000171661377)
Descriptors: MW 392.28, ALogP 5.02, HBA 3, HBD 1, PSA 51.47, QED 0.64
Compound (SMILES): Cc1cc(C)c(=O)n(C(C(=O)NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)OCO3)n1
InChIKey: JBVQBIGPUYFMOR-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of specific binding of [125I]ET1 (endothelin 1) to the endothelin A receptor of rat aorta membranes
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 497.57, ALogP 2.98, HBA 8, HBD 1, PSA 116.59, QED 0.58
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: NSISWBCOSAKMBT-BPXGVECKSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: In vitro activation of mouse recombinant Melanocortin-1 receptor.
Measurement: EC50 = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 645.77, ALogP -0.04, HBA 6, HBD 7, PSA 230.89, QED 0.07
Compound (SMILES): COc1cc(Cl)cc2c1NC(=O)OC2(C#CC1CC1)C(F)(F)F
InChIKey: UNLXKAIUAKRWRX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Activity against whole cell using anti-infectivity assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 345.7, ALogP 4.08, HBA 3, HBD 1, PSA 47.56, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2c(F)c(F)cc(F)c2F)c(F)c1
InChIKey: CNAUCDPBQHEQHN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: In vitro inhibitory activity against human carbonic anhydrase I (hCAI)
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 402.32, ALogP 1.83, HBA 4, HBD 2, PSA 106.33, QED 0.6
Compound (SMILES): CCCc1cc(Oc2ccc(F)c(C)c2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: TVEAXARFLUXLEB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity against human Peroxisome proliferator activated receptor alpha
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 509.6, ALogP 6.75, HBA 6, HBD 1, PSA 73.86, QED 0.29
Compound (SMILES): CCCc1cc(Oc2ccc(Cl)c(Cl)c2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: SXOUCNMFIUAZNE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity against human Peroxisome proliferator activated receptor alpha
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 546.47, ALogP 7.61, HBA 6, HBD 1, PSA 73.86, QED 0.25
Compound (SMILES): C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1
InChIKey: SRLAXDLCQICIAI-QAPCUYQASA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Tested for inhibition against CD23 (IgE receptor) proteolysis in membranes derived from RPM18866 cells ( a human B-cell line)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 383.45, ALogP 1.56, HBA 4, HBD 4, PSA 107.53, QED 0.39
Compound (SMILES): COC(=O)c1cc(-c2ccccc2Cl)c2c(c1)N(c1c(Cl)cccc1Cl)C(=O)NC2
InChIKey: RLDJGFCTZBODEW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 461.73, ALogP 6.46, HBA 3, HBD 1, PSA 58.64, QED 0.46
Compound (SMILES): COc1ccc2oc(Cc3cccc(Cl)c3)c(CCNC(C)=O)c2c1
InChIKey: ZIYGGMCXBZJOAI-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity on human melatonin receptor type 1A stably transfected in human embryonic kidney (HEK 293) using 2-[125I]iodomelatonin as radioligand.
Measurement: Ki = 7.19 nM (pChEMBL 8.140000343322754)
Descriptors: MW 357.84, ALogP 4.36, HBA 3, HBD 1, PSA 51.47, QED 0.71
Compound (SMILES): CN(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1
InChIKey: CPGLTYYWBQEXEK-PMACEKPBSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Tested for inhibition against CD23 (IgE receptor) proteolysis in membranes derived from RPM18866 cells ( a human B-cell line)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 426.52, ALogP 1.1, HBA 5, HBD 4, PSA 110.77, QED 0.32
Compound (SMILES): O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)CNCCCNCCc2ccccc2CN1
InChIKey: LYVSCNRRXJZCRV-QHCPKHFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin IIa
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 509.05, ALogP 2.36, HBA 7, HBD 4, PSA 100.08, QED 0.42
Compound (SMILES): COC(=O)CN(CCc1ccccc1)C(=O)[C@](C)(Cc1c[nH]c2ccccc12)NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2
InChIKey: CCGBSWZPTVQFHM-YICMZPNASA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of [125I]- Bolton Hunter CCK-8 to Cholecystokinin type A receptor in the rat pancreas.
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 571.72, ALogP 5.26, HBA 5, HBD 2, PSA 100.73, QED 0.32
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N(CCc1ccccc1)CC(=O)O
InChIKey: NCCODGOBVZOLFU-CGEMXKNESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of [125I]- Bolton Hunter CCK-8 to Cholecystokinin type A receptor in the rat pancreas.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 557.69, ALogP 5.18, HBA 4, HBD 3, PSA 111.73, QED 0.32
Compound (SMILES): O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)CNCCCCNCc2ccccc2CN1
InChIKey: XYHOPCIUIJZGAQ-QHCPKHFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin IIa
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 509.05, ALogP 2.71, HBA 7, HBD 4, PSA 100.08, QED 0.42
Compound (SMILES): Cc1cc(=O)n(C(C(=O)NS(=O)(=O)c2ccc(C(C)C)cc2)c2ccc3c(c2)OCO3)nc1C
InChIKey: ZIHJYKMKQYKSMO-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of specific binding of [125I]ET1 (endothelin 1) to the endothelin A receptor of rat aorta membranes
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 483.55, ALogP 2.81, HBA 8, HBD 1, PSA 116.59, QED 0.57
Compound (SMILES): COc1ccc(C(=O)NCC2CCN(c3ccncn3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIKey: YNZXWKUWGMCJGP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 515.44, ALogP 5.06, HBA 6, HBD 1, PSA 76.58, QED 0.43
Compound (SMILES): COc1ccc(C(=O)NCC2CCN(c3ccnc(Cl)n3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIKey: SYORKTQWURASHM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: Ki = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 549.89, ALogP 5.71, HBA 6, HBD 1, PSA 76.58, QED 0.34
Compound (SMILES): COc1ccc2oc(Cc3cccc(C(F)(F)F)c3)c(CCNC(C)=O)c2c1
InChIKey: QZNYRKGPXRZKKE-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity on human melatonin receptor type 1A stably transfected in human embryonic kidney (HEK 293) using 2-[125I]iodomelatonin as radioligand.
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 391.39, ALogP 4.73, HBA 3, HBD 1, PSA 51.47, QED 0.66
Compound (SMILES): COc1ccc(COc2ccc(-c3cc(/C=C4\CN5CCC4CC5)on3)cc2OCc2ccc(OC)cc2)cc1
InChIKey: OXLWKCOVWCVMRM-WPWMEQJKSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: The compound was tested for its binding affinity against M1 human recombinant muscarinic receptor in CHO cells.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 538.64, ALogP 6.63, HBA 7, HBD 0, PSA 66.19, QED 0.22
Compound (SMILES): CCCc1cc(Oc2ccc(CC(C)C)cc2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: QZUYYCLWMJYSQX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity against human Peroxisome proliferator activated receptor alpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.69, ALogP 7.5, HBA 6, HBD 1, PSA 73.86, QED 0.23
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)C[C@H](O)C(=O)N1CCC[C@H]1C(=O)O)c1ccccc1
InChIKey: VAVYJSRDDSMKKO-ZJOUEHCJSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibitory concentration against angiotensin converting enzyme (ACE)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 438.48, ALogP 1.42, HBA 5, HBD 3, PSA 124.01, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ccnc(NS(=O)(=O)c3c(F)c(F)cc(F)c3F)n2)cc1
InChIKey: CUGGDVKGBBEBHY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: In vitro inhibitory activity against human carbonic anhydrase I (hCAI)
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 477.42, ALogP 2.22, HBA 7, HBD 3, PSA 144.14, QED 0.36
Compound (SMILES): CCCc1cc(Oc2ccc(Cl)c(C)c2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: RHXBMPROSWDTQC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity against human Peroxisome proliferator activated receptor alpha
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 526.05, ALogP 7.27, HBA 6, HBD 1, PSA 73.86, QED 0.27
Compound (SMILES): O=C(C[C@@H](O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)NO
InChIKey: ASRFRSRVSIBGSP-DLBZAZTESA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Tested for inhibition against CD23 (IgE receptor) proteolysis in membranes derived from RPM18866 cells ( a human B-cell line)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 385.42, ALogP 0.29, HBA 5, HBD 5, PSA 127.76, QED 0.31
Compound (SMILES): O=C(C[C@@H](CCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)NO
InChIKey: LZMSAPMVLRVDSA-RPBOFIJWSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Tested for inhibition against CD23 (IgE receptor) proteolysis in membranes derived from RPM18866 cells ( a human B-cell line)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 473.57, ALogP 3.17, HBA 4, HBD 4, PSA 107.53, QED 0.24
Compound (SMILES): O=C(CCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)NO
InChIKey: HWKVUGMAMCCJSL-KRWDZBQOSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Tested for inhibition against CD23 (IgE receptor) proteolysis in membranes derived from RPM18866 cells ( a human B-cell line)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 369.42, ALogP 1.32, HBA 4, HBD 4, PSA 107.53, QED 0.39
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N[C@@H](C(=O)NO)c2ccc(OCCNC)cc2)cc1
InChIKey: BTZMVJPRQAIPRP-HXUWFJFHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibition of tumor necrosis factor-alpha converting enzyme
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 447.51, ALogP 1.21, HBA 7, HBD 4, PSA 125.99, QED 0.18
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N(C)C(C(=O)NO)C(C)(C)SCc2cccnc2)cc1
InChIKey: JBVXKMHBLNDBBV-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibition of tumor necrosis factor-alpha converting enzyme
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 477.61, ALogP 2.69, HBA 7, HBD 2, PSA 108.83, QED 0.31
Compound (SMILES): O=C1NCc2c(-c3ccc(F)cc3F)cc(NC3CCNCC3)cc2N1c1c(Cl)cccc1Cl
InChIKey: UVYZMIVPCOLQCO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 503.38, ALogP 6.46, HBA 3, HBD 3, PSA 56.4, QED 0.38
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N[C@@H](C(=O)NO)C(C)O)cc1
InChIKey: VMOSDDURWLNMNG-JLOHTSLTSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibition of tumor necrosis factor-alpha converting enzyme
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 342.37, ALogP -0.38, HBA 6, HBD 4, PSA 124.96, QED 0.3
Compound (SMILES): O=C(NCC1CCN(c2ccncc2)CC1)c1cccc(OCCc2ccc(Cl)cc2Cl)c1
InChIKey: AQDTWVBZQDZQEZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 484.43, ALogP 5.66, HBA 4, HBD 1, PSA 54.46, QED 0.45
Compound (SMILES): Brc1cncc(OC[C@@H]2CCN2)c1
InChIKey: RXDAKJWSDOQUGH-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for alpha4 beta-2 nAChR using [3H]epibatidine in rat brain
Measurement: Ki = 0.021 nM (pChEMBL 10.680000305175781)
Descriptors: MW 243.1, ALogP 1.58, HBA 3, HBD 1, PSA 34.15, QED 0.87
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N(C)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: AOGWJSJATLXUOJ-OAHLLOKOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibition of tumor necrosis factor-alpha converting enzyme
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 354.43, ALogP 1.24, HBA 5, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): COc1ccc2oc(Cc3cccnc3)c(CCNC(C)=O)c2c1
InChIKey: GGESSWUOGJXGCX-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity on human melatonin receptor type 1A stably transfected in human embryonic kidney (HEK 293) using 2-[125I]iodomelatonin as radioligand.
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 324.38, ALogP 3.11, HBA 4, HBD 1, PSA 64.36, QED 0.76
Compound (SMILES): Cc1ccc(CCOc2cc(C(=O)NCC3CCN(c4ccncc4)CC3)ccc2F)cc1
InChIKey: YDFSVSGREUOAEZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: Ki = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 447.55, ALogP 4.8, HBA 4, HBD 1, PSA 54.46, QED 0.54
Compound (SMILES): COc1ccc(CCOc2cc(C(=O)NCC3CCN(c4ccncc4)CC3)ccc2F)cc1
InChIKey: SUDGKHGTKKJQCF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: Ki = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 463.55, ALogP 4.5, HBA 5, HBD 1, PSA 63.69, QED 0.51
Compound (SMILES): NCCCC(=O)NCCN(CCNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)CCCN
InChIKey: URWIFQGNZJDWHF-NSOVKSMOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: The compound was tested for binding activity towards opioid receptor kappa in guinea pig brain membranes.
Measurement: Ki = 8750 nM (pChEMBL 5.059999942779541)
Descriptors: MW 697.84, ALogP -2.24, HBA 10, HBD 9, PSA 264.1, QED 0.06
Compound (SMILES): NCCCC(=O)NCCN(CCN(CCNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)CCCN)C(=O)CCCN
InChIKey: SPSACABOQXSKTD-LQJZCPKCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: The compound was tested for binding activity towards opioid receptor kappa in guinea pig brain membranes.
Measurement: Ki = 3730 nM (pChEMBL 5.429999828338623)
Descriptors: MW 826.01, ALogP -2.67, HBA 12, HBD 10, PSA 310.43, QED 0.04
Compound (SMILES): NCCCC(=O)NCCCN(CCCNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)CCCN
InChIKey: YPNDWRKTDJSWBU-KYJUHHDHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: The compound was tested for binding activity towards opioid receptor kappa in guinea pig brain membranes.
Measurement: Ki = 5510 nM (pChEMBL 5.260000228881836)
Descriptors: MW 725.89, ALogP -1.46, HBA 10, HBD 9, PSA 264.1, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: IEJDKICPBODJMQ-TYTHOBKFSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against endothelin A receptor from rabbit renal vascular smooth muscles
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 925.1, ALogP 2.86, HBA 9, HBD 10, PSA 291.01, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: OVTDDVGHCAWGJB-CVEDHXPHSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against endothelin A receptor from rabbit renal vascular smooth muscles
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 940.06, ALogP 2.99, HBA 9, HBD 10, PSA 302.29, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CCC(=O)N(C)C
InChIKey: GKQWFHZRXINZNY-GSDHBNRESA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity against HRV-14 3C protease.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 552.67, ALogP 2.61, HBA 6, HBD 3, PSA 133.91, QED 0.29
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CNC(=O)N(C)C
InChIKey: FJBGIOMEWHVYRH-SDHOMARFSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity against HRV-14 3C protease.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 553.66, ALogP 2.01, HBA 6, HBD 4, PSA 145.94, QED 0.26
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CNS(C)(=O)=O
InChIKey: MTSFBHBYHGHZQS-HJOGWXRNSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity against HRV-14 3C protease.
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 560.67, ALogP 1.29, HBA 7, HBD 4, PSA 159.77, QED 0.24
Compound (SMILES): N#Cc1ccc(CCOc2cc(C(=O)NCC3CCN(c4ccncc4)CC3)ccc2F)cc1
InChIKey: MWAZJUSHGPEJEM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 458.54, ALogP 4.36, HBA 5, HBD 1, PSA 78.25, QED 0.54
Compound (SMILES): O=C(NCC1CCN(c2ccncc2)CC1)c1ccc(F)c(OCCc2cccc(Cl)c2)c1
InChIKey: RHJHCDDSINXMPN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 467.97, ALogP 5.14, HBA 4, HBD 1, PSA 54.46, QED 0.5
Compound (SMILES): COc1cccc(CCOc2cc(C(=O)NCC3CCN(c4ccncc4)CC3)ccc2F)c1
InChIKey: WLNFMTABODWTMD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 463.55, ALogP 4.5, HBA 5, HBD 1, PSA 63.69, QED 0.51
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N(C)C(CSCc2cccnc2)C(=O)NO)cc1
InChIKey: TXTZEVLHPGQYAR-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibition of tumor necrosis factor-alpha converting enzyme
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 449.55, ALogP 1.91, HBA 7, HBD 2, PSA 108.83, QED 0.32
Compound (SMILES): COc1ccc2oc(Cc3cccc(F)c3)c(CCNC(C)=O)c2c1
InChIKey: XPHWKBYACZVHCL-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity on human melatonin receptor type 1A stably transfected in human embryonic kidney (HEK 293) using 2-[125I]iodomelatonin as radioligand.
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 341.38, ALogP 3.85, HBA 3, HBD 1, PSA 51.47, QED 0.74
Compound (SMILES): c1nc(OCC2CCCCC2)c2nc[nH]c2n1
InChIKey: ZJSUFVUNHNCHCI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 enzyme from starfish oocytes
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 232.29, ALogP 2.31, HBA 4, HBD 1, PSA 63.69, QED 0.88
Compound (SMILES): Cn1cnc2c(OCC3CCCCC3)nc(N)nc21
InChIKey: IZBCFXDXJUOCNZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 enzyme from starfish oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 261.33, ALogP 1.9, HBA 6, HBD 1, PSA 78.85, QED 0.91
Compound (SMILES): COC(=O)NC[C@@H](C=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: ADQVJOMRGDIRFL-HJOGWXRNSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity against HRV-14 3C protease.
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 540.62, ALogP 2.09, HBA 7, HBD 4, PSA 151.93, QED 0.27
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CNC(=O)c1ccno1
InChIKey: ACEVTZPHXMBTPB-SDHOMARFSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity against HRV-14 3C protease.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 577.64, ALogP 2.16, HBA 8, HBD 4, PSA 168.73, QED 0.2
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(CCOc2cc(C(=O)NCC3CCN(c4ccncc4)CC3)ccc2F)cc1
InChIKey: QXLYGSVBJIHLCV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human Coagulation factor X
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 548.66, ALogP 5.84, HBA 6, HBD 2, PSA 92.79, QED 0.35
Compound (SMILES): Clc1cncc(OC[C@@H]2CCN2)c1
InChIKey: MFEGWOBZTGPLEC-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for alpha4 beta-2 nAChR using [3H]epibatidine in rat brain
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 198.65, ALogP 1.48, HBA 3, HBD 1, PSA 34.15, QED 0.8
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)NC(C)(C)C(=O)NO)cc1
InChIKey: LRYRCUJGWNCKPO-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibition of tumor necrosis factor-alpha converting enzyme
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 326.37, ALogP 0.65, HBA 5, HBD 3, PSA 104.73, QED 0.4
Compound (SMILES): CN(C)Cc1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIKey: MHFSWNYVTLJUEH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 314.41, ALogP 2.94, HBA 4, HBD 0, PSA 42.31, QED 0.74
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N(C)[C@H](C)C(=O)NO)cc1
InChIKey: RMUMGJZUGCOZOV-LLVKDONJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibition of tumor necrosis factor-alpha converting enzyme
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 326.37, ALogP 0.6, HBA 5, HBD 2, PSA 95.94, QED 0.45
Compound (SMILES): O=C(NCC1CCN(c2ccncc2)CC1)c1ccc(I)c(OCCc2ccc(Cl)cc2Cl)c1
InChIKey: VYXSHJXKMJITQQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 610.32, ALogP 6.26, HBA 4, HBD 1, PSA 54.46, QED 0.31
Compound (SMILES): Cc1ccc(C(=O)NCC2CCN(c3ccncc3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIKey: QPHKHBUNEICWPT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a using S-2765 as substrate preincubated for 15 mins followed by substrate addition measured between 1 and 5 mins post substrate treatment
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 498.45, ALogP 5.96, HBA 4, HBD 1, PSA 54.46, QED 0.42
Compound (SMILES): O=C(C[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)c1ccccc1)NO
InChIKey: OWWMDXXNXLRIMR-GOTSBHOMSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Tested for inhibition against CD23 (IgE receptor) proteolysis in membranes derived from RPM18866 cells ( a human B-cell line)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 445.52, ALogP 2.71, HBA 4, HBD 4, PSA 107.53, QED 0.28
Compound (SMILES): C1=C(c2ccccn2)CCN(CCCCc2ccncc2)C1
InChIKey: JRSQWUYARZZTAX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor in guinea pig brain preparation was estimated using [3H]3-PPP as radioligand
Measurement: Ki = 44.5 nM (pChEMBL 7.349999904632568)
Descriptors: MW 293.41, ALogP 3.59, HBA 3, HBD 0, PSA 29.02, QED 0.76
Compound (SMILES): N/C(=N\CCC[C@@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)O)N[N+](=O)[O-]
InChIKey: XXKULJNZGSAAEW-VXGBXAGGSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of Neuronal Nitric oxide synthase enzyme (nNOS)
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 366.38, ALogP -1, HBA 6, HBD 5, PSA 185.97, QED 0.11
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)CC1CCCCC1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: JGUPCKGMJQXKGM-CGUXNFSNSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Affinity to nociceptin receptors on mouse forebrain membranes by [3H]NC-NH2 displacement.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 1387.66
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: XJPYUNRZUKADMX-FKPOJLNCSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Affinity to nociceptin receptors on mouse forebrain membranes by [3H]NC-NH2 displacement.
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1794.1
Compound (SMILES): N[C@H]1CC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CCc2ccccn2)CC1
InChIKey: XUXARIFEKRPTJG-VIHHILSWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of renin in human plasma
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 701.91, ALogP 2.89, HBA 8, HBD 7, PSA 195.35, QED 0.11
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N(CCc1ccccn1)CC(=O)O
InChIKey: WMDLZMJCSSVCAJ-CYDARLLNSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of [125I]- Bolton Hunter CCK-8 to Cholecystokinin type A receptor in the rat pancreas.
Measurement: IC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 558.68, ALogP 4.57, HBA 5, HBD 3, PSA 124.62, QED 0.33
Compound (SMILES): CN(C)CCc1cn(S(=O)(=O)c2ccc(N)cc2)c2ccccc12
InChIKey: FBZNHEBASSSMLO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 343.45, ALogP 2.56, HBA 5, HBD 1, PSA 68.33, QED 0.72
Compound (SMILES): CO[C@H]1c2cccc3c2c(cn3S(=O)(=O)c2ccc(C)cc2)C[C@@H]1N
InChIKey: DQCXQMTXJOELTJ-LPHOPBHVSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 356.45, ALogP 2.76, HBA 5, HBD 1, PSA 74.32, QED 0.78
Compound (SMILES): CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2
InChIKey: RLJFTICUTYVZDG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity towards human 5-hydroxytryptamine 5A receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 356.56, ALogP 4.4, HBA 4, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): CCCN1CC(=O)N(CCC)c2ncn(Cc3ccccc3)c2C1=O
InChIKey: RBVNIZINCDKLDO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for Adenosine A1 receptor from rat brain using [3H]-PIA as radioligand
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 340.43, ALogP 2.54, HBA 4, HBD 0, PSA 58.44, QED 0.81
Compound (SMILES): O=C(NCC1CCN(c2ccncc2)CC1)c1ccc(C(F)(F)F)c(OCCc2ccc(Cl)cc2Cl)c1
InChIKey: IVCLCGPMDAQQDD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 552.42, ALogP 6.68, HBA 4, HBD 1, PSA 54.46, QED 0.34
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N(CCCC(=O)O)CCc1ccccc1
InChIKey: HRCRDCCZAOTRSD-NAJYEJRUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of [125I]- Bolton Hunter CCK-8 to Cholecystokinin type A receptor in the rat pancreas.
Measurement: IC50 = 564 nM (pChEMBL 6.25)
Descriptors: MW 585.75, ALogP 5.96, HBA 4, HBD 3, PSA 111.73, QED 0.24
Compound (SMILES): COC(=O)CCN(CCc1ccccc1)C(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2
InChIKey: NEJKKHMVKYLXEW-NAJYEJRUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of [125I]- Bolton Hunter CCK-8 to Cholecystokinin type A receptor in the rat pancreas.
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 585.75, ALogP 5.65, HBA 5, HBD 2, PSA 100.73, QED 0.28
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N(CCC(=O)O)CCc1ccccc1
InChIKey: MUNNAUUHDXISAJ-GUZCMDBKSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of [125I]- Bolton Hunter CCK-8 to Cholecystokinin type A receptor in the rat pancreas.
Measurement: IC50 = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 571.72, ALogP 5.57, HBA 4, HBD 3, PSA 111.73, QED 0.28
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N(CCC(=O)O)CCc1ccccc1
InChIKey: MUNNAUUHDXISAJ-YICMZPNASA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of [125I]- Bolton Hunter CCK-8 to Cholecystokinin type A receptor in the rat pancreas.
Measurement: IC50 = 672 nM (pChEMBL 6.170000076293945)
Descriptors: MW 571.72, ALogP 5.57, HBA 4, HBD 3, PSA 111.73, QED 0.28
Compound (SMILES): CCC1(N(CCO)C(=O)c2ccccc2CCC(O)Cc2ccc(C)cc2C(=O)N(CCO)C2(c3ccccc3)CCCC2)CCCC1
InChIKey: KYTSIVAPHUFMRI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 654.89, ALogP 6.59, HBA 5, HBD 3, PSA 101.31, QED 0.17
Compound (SMILES): Cc1ccc(CCC(O)Cc2ccccc2C(=O)N(CCO)C(C)(C)c2ccccc2)c(C(=O)N(CCO)C(C)(C)C)c1
InChIKey: IHUPSDHNUJCYBF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 588.79, ALogP 5.13, HBA 5, HBD 3, PSA 101.31, QED 0.26
Compound (SMILES): CC(C)(C)N(CCO)C(=O)c1ccccc1CCC(O)Cc1ccccc1C(=O)N(CCO)C(C)(C)c1ccccc1
InChIKey: AWHVBBSGHXQION-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 574.76, ALogP 4.83, HBA 5, HBD 3, PSA 101.31, QED 0.27
Compound (SMILES): O=C(c1cc(-c2ccccc2Cl)c2c(c1)N(c1c(Cl)cccc1Cl)C(=O)NC2)N1CCNCC1
InChIKey: JUXDLXJBIWNUOW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 515.83, ALogP 5.72, HBA 3, HBD 2, PSA 64.68, QED 0.47
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: ZNLPWBJCSSSCCR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity against human Peroxisome proliferator activated receptor alpha
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 477.58, ALogP 6.3, HBA 6, HBD 1, PSA 73.86, QED 0.33
Compound (SMILES): N=C(N)c1ccc(NC(=O)CC2CC(c3ccc(C(=N)N)cc3)=NO2)cc1
InChIKey: DVGBUERZPGLMNK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor Xa
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 364.41, ALogP 1.78, HBA 5, HBD 5, PSA 150.43, QED 0.39
Compound (SMILES): O=C1NCc2c(-c3ccccc3Cl)cc(NC3CCNCC3)cc2N1c1c(Cl)cccc1Cl
InChIKey: KYTWYELKTBDZFP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 501.85, ALogP 6.84, HBA 3, HBD 3, PSA 56.4, QED 0.37
Compound (SMILES): CC(C)CN1C(=O)CN(C)C(=O)c2c1ncn2Cc1ccccc1
InChIKey: QUFXKEUIDGLHOZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for Adenosine A1 receptor from rat brain using [3H]-PIA as radioligand
Measurement: Ki = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 326.4, ALogP 2.01, HBA 4, HBD 0, PSA 58.44, QED 0.86
Compound (SMILES): CCCN1C(=O)CNC(=O)c2c1ncn2Cc1ccccc1
InChIKey: HRXNTRRRYUYWIX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for Adenosine A1 receptor from rat brain using [3H]-PIA as radioligand
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 298.35, ALogP 1.42, HBA 4, HBD 1, PSA 67.23, QED 0.93
Compound (SMILES): N=C(N)c1ccc(NC(=O)CC2CC(c3cccc(C(=N)N)c3)=NO2)cc1
InChIKey: JUXRNPNPXQBFAJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor Xa
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 364.41, ALogP 1.78, HBA 5, HBD 5, PSA 150.43, QED 0.39
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)N[C@@H](CC(=O)O)C(=O)N3CCc4ccccc4C3)C2)cc1
InChIKey: GUZVLHPRMOIOEW-QWAKEFERSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor Xa
Measurement: Ki = 38500 nM (pChEMBL 4.420000076293945)
Descriptors: MW 477.52, ALogP 1.4, HBA 6, HBD 4, PSA 158.17, QED 0.33
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)C(C)(C)C)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: MJHWFSDVHUMVLT-FSTOQCHHSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against endothelin A receptor from rabbit renal vascular smooth muscles
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 966.19, ALogP 5.2, HBA 8, HBD 9, PSA 264.99, QED 0.04
Compound (SMILES): COc1ccc2c(c1)c(CCN(C)C)cn2S(=O)(=O)c1ccc(N)cc1
InChIKey: AVDFAXBYOZRKJH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 373.48, ALogP 2.57, HBA 6, HBD 1, PSA 77.56, QED 0.67
Compound (SMILES): CN(C)CCc1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIKey: NKLZWGMWROXIDH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 328.44, ALogP 2.98, HBA 4, HBD 0, PSA 42.31, QED 0.72
Compound (SMILES): N=C(N)c1ccc(/C=C2/CCCC/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: BGRKMKHJBDYTGS-LRVMPXQBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound (isomer) was tested in the absence of light for inhibitory activity against Human Coagulation factor X
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 372.47, ALogP 3.86, HBA 3, HBD 4, PSA 116.81, QED 0.28
Compound (SMILES): C(#Cc1cc[nH]c1)CN1CCC(Cc2ccccc2)CC1
InChIKey: GKJLIOTYBSGCRC-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R1M7
Assay: Compound was tested in vitro for inhibition of NMDA response at cloned NR1A/2A receptor expressed in Xenopus oocytes
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 278.4, ALogP 3.32, HBA 1, HBD 1, PSA 19.03, QED 0.85
Compound (SMILES): CN1CC(=O)N(C)c2ncn(Cc3ccccc3)c2C1=O
InChIKey: STFRRLZKHLYUIY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 284.32, ALogP 0.98, HBA 4, HBD 0, PSA 58.44, QED 0.83
Compound (SMILES): N#Cc1ccc(C(=O)NCC2CCN(c3ccncc3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIKey: AZHZJSKJTQJFIZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 509.44, ALogP 5.53, HBA 5, HBD 1, PSA 78.25, QED 0.43
Compound (SMILES): O=C1NCc2c(-c3ccc(F)cc3Cl)cc(CN3CCNCC3)cc2N1c1c(Cl)cccc1Cl
InChIKey: BIMHPQLSNVDIIN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 519.84, ALogP 6.22, HBA 3, HBD 2, PSA 47.61, QED 0.43
Compound (SMILES): O=C1NCc2c(-c3ccccc3Cl)cc(CN3CCNCC3)cc2N1c1c(Cl)cccc1Cl
InChIKey: BUMVPZCWXPLQDF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 501.85, ALogP 6.08, HBA 3, HBD 2, PSA 47.61, QED 0.46