lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(=O)NC(C(=O)NO)c1ccc(-n2cccn2)cc1
InChIKey: ZZJQASGOLBFQNU-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: Inhibition of Plasmodium falciparum M17 incubated for 10 mins before H-Leu-NHMec substrate addition by fluorescence assay
Measurement: Ki = 0.016 nM (pChEMBL 10.800000190734863)
Descriptors: MW 288.31, ALogP 0.94, HBA 5, HBD 3, PSA 96.25, QED 0.56
Compound (SMILES): CC(C)C(=O)NC(C(=O)NO)c1ccc(-n2cccn2)cc1
InChIKey: ZZLMORFDMAOBOY-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: Inhibition of Plasmodium falciparum M17 incubated for 10 mins before H-Leu-NHMec substrate addition by fluorescence assay
Measurement: Ki = 0.053 nM (pChEMBL 10.279999732971191)
Descriptors: MW 302.33, ALogP 1.19, HBA 5, HBD 3, PSA 96.25, QED 0.57
Compound (SMILES): CC(C)(C)C(=O)NC(C(=O)NO)c1ccc(-n2cccn2)cc1
InChIKey: CUWFEJVIZZQNCM-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: Inhibition of Plasmodium falciparum M17 incubated for 10 mins before H-Leu-NHMec substrate addition by fluorescence assay
Measurement: Ki = 0.028 nM (pChEMBL 10.550000190734863)
Descriptors: MW 316.36, ALogP 1.58, HBA 5, HBD 3, PSA 96.25, QED 0.59
Compound (SMILES): CC(C)(C)NC(=O)NC(C(=O)NO)c1ccc(-n2cccn2)cc1
InChIKey: BCTKXGZXZRVSQJ-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: Inhibition of Plasmodium falciparum M17 incubated for 10 mins before H-Leu-NHMec substrate addition by fluorescence assay
Measurement: Ki = 0.038 nM (pChEMBL 10.420000076293945)
Descriptors: MW 331.38, ALogP 1.52, HBA 5, HBD 4, PSA 108.28, QED 0.5
Compound (SMILES): O=C(NC(C(=O)NO)c1ccc(-n2cccn2)cc1)c1ccccc1
InChIKey: LGMNTGBSDLNSAJ-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: Inhibition of Plasmodium falciparum M17 incubated for 10 mins before H-Leu-NHMec substrate addition by fluorescence assay
Measurement: Ki = 0.154 nM (pChEMBL 9.8100004196167)
Descriptors: MW 336.35, ALogP 1.85, HBA 5, HBD 3, PSA 96.25, QED 0.49
Compound (SMILES): O=C(NC(C(=O)NO)c1ccc(-n2cccn2)cc1)c1ccccc1F
InChIKey: VLCYMYIBZFAFLM-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: Inhibition of Plasmodium falciparum M1 incubated for 10 mins before H-Leu-NHMec substrate addition by fluorescence assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 354.34, ALogP 1.99, HBA 5, HBD 3, PSA 96.25, QED 0.48
Compound (SMILES): O=C(NC(C(=O)NO)c1ccc(-n2cccn2)cc1)c1cccc(F)c1
InChIKey: OQNJTJVDXVRAAX-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: Inhibition of Plasmodium falciparum M17 incubated for 10 mins before H-Leu-NHMec substrate addition by fluorescence assay
Measurement: Ki = 0.035 nM (pChEMBL 10.460000038146973)
Descriptors: MW 354.34, ALogP 1.99, HBA 5, HBD 3, PSA 96.25, QED 0.48
Compound (SMILES): O=C(NC(C(=O)NO)c1ccc(-n2cccn2)cc1)c1ccc(F)cc1
InChIKey: DZQODXUHSICRDF-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: Inhibition of Plasmodium falciparum M17 incubated for 10 mins before H-Leu-NHMec substrate addition by fluorescence assay
Measurement: Ki = 0.012 nM (pChEMBL 10.920000076293945)
Descriptors: MW 354.34, ALogP 1.99, HBA 5, HBD 3, PSA 96.25, QED 0.48
Compound (SMILES): Nc1cccc(C(=O)NC(C(=O)NO)c2ccc(-n3cccn3)cc2)c1
InChIKey: MDRSEUSHAKMGJK-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: Inhibition of Plasmodium falciparum M17 incubated for 10 mins before H-Leu-NHMec substrate addition by fluorescence assay
Measurement: Ki = 0.014 nM (pChEMBL 10.850000381469727)
Descriptors: MW 351.37, ALogP 1.43, HBA 6, HBD 4, PSA 122.27, QED 0.31
Compound (SMILES): Nc1ccc(C(=O)NC(C(=O)NO)c2ccc(-n3cccn3)cc2)cc1
InChIKey: XHKYHEBAKPKAIX-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: Inhibition of Plasmodium falciparum M17 incubated for 10 mins before H-Leu-NHMec substrate addition by fluorescence assay
Measurement: Ki = 0.011 nM (pChEMBL 10.960000038146973)
Descriptors: MW 351.37, ALogP 1.43, HBA 6, HBD 4, PSA 122.27, QED 0.31
Compound (SMILES): CC(C)(C)COc1cnc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
InChIKey: RZWUVNLTQGLJCA-QHCPKHFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in HEK293 cells assessed as [3H]-dofetilide binding after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 417.47, ALogP 3.66, HBA 8, HBD 1, PSA 104.74, QED 0.69
Compound (SMILES): CC(C)(C)COc1cnc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cccnc3)ccc1O2
InChIKey: MALUDQJRFWLZQG-DEOSSOPVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in HEK293 cells assessed as [3H]-dofetilide binding after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 416.48, ALogP 4.26, HBA 7, HBD 1, PSA 91.85, QED 0.69
Compound (SMILES): CC(C)(C)COc1cnc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cccnc3F)ccc1O2
InChIKey: AVVKTTRYZQZYQY-DEOSSOPVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in HEK293 cells assessed as [3H]-dofetilide binding after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 434.47, ALogP 4.4, HBA 7, HBD 1, PSA 91.85, QED 0.61
Compound (SMILES): CC(C)(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)cnc1O2
InChIKey: CFGIPEFZRVYXID-HSZRJFAPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in HEK293 cells assessed as [3H]-dofetilide binding after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 417.47, ALogP 3.66, HBA 8, HBD 1, PSA 104.74, QED 0.69
Compound (SMILES): COC(C)(C)COc1cnc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cccnc3F)ccc1O2
InChIKey: GXOBAIFEPOPJJA-DEOSSOPVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in HEK293 cells assessed as [3H]-dofetilide binding after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 450.47, ALogP 3.78, HBA 8, HBD 1, PSA 101.08, QED 0.59
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1ncc(C3=CCOCC3)cc12
InChIKey: NBQMQFRPAJCJKY-DEOSSOPVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in HEK293 cells assessed as [3H]-dofetilide binding after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 430.44, ALogP 3.78, HBA 7, HBD 1, PSA 91.85, QED 0.62
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1ncc(C3=CCCOC3)cc12
InChIKey: HPMNONWWSUHESS-DEOSSOPVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in HEK293 cells assessed as [3H]-dofetilide binding after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 430.44, ALogP 3.78, HBA 7, HBD 1, PSA 91.85, QED 0.62
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1ncc(C3CCOCC3)cc12
InChIKey: YAIILFXOQLIACI-DEOSSOPVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in HEK293 cells assessed as [3H]-dofetilide binding after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 432.46, ALogP 3.87, HBA 7, HBD 1, PSA 91.85, QED 0.62
Compound (SMILES): CC1(C)C=C(c2cnc3c(c2)[C@]2(COC(N)=N2)c2cc(-c4cccnc4F)ccc2O3)CCO1
InChIKey: PVRPBUIVTLGNNB-SANMLTNESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in HEK293 cells assessed as [3H]-dofetilide binding after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 458.49, ALogP 4.56, HBA 7, HBD 1, PSA 91.85, QED 0.57
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1ncc(N3CCOCC3)cc12
InChIKey: PQIYMULTKYMCAI-QHCPKHFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in HEK293 cells assessed as [3H]-dofetilide binding after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 433.44, ALogP 2.81, HBA 8, HBD 1, PSA 95.09, QED 0.62
Compound (SMILES): Cc1ccc(-c2cnc3c(c2)[C@]2(COC(N)=N2)c2cc(-c4cccnc4F)ccc2O3)cc1
InChIKey: XDXKCXYAVKKRNF-SANMLTNESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in HEK293 cells assessed as [3H]-dofetilide binding after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 438.46, ALogP 4.95, HBA 6, HBD 1, PSA 82.62, QED 0.45
Compound (SMILES): N#Cc1ccc(-c2cnc3c(c2)[C@]2(COC(N)=N2)c2cc(-c4cccnc4F)ccc2O3)cc1
InChIKey: WNWBYUIGGUXYAA-SANMLTNESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in HEK293 cells assessed as [3H]-dofetilide binding after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 449.45, ALogP 4.52, HBA 7, HBD 1, PSA 106.41, QED 0.45
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1ncc(-c3ccnc(F)c3)cc12
InChIKey: MXGKIAXWSDJQEC-DEOSSOPVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in HEK293 cells assessed as [3H]-dofetilide binding after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 443.41, ALogP 4.18, HBA 7, HBD 1, PSA 95.51, QED 0.47
Compound (SMILES): CC(C)(C)C#Cc1cnc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cccnc3F)ccc1O2
InChIKey: HVHWAHSJCSERGA-VWLOTQADSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in HEK293 cells assessed as [3H]-dofetilide binding after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 428.47, ALogP 4.37, HBA 6, HBD 1, PSA 82.62, QED 0.46
Compound (SMILES): COC(C)(C)C#Cc1cnc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cccnc3F)ccc1O2
InChIKey: NSZIOJJFVANMBW-VWLOTQADSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 (unknown origin)
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 444.47, ALogP 3.75, HBA 7, HBD 1, PSA 91.85, QED 0.48
Compound (SMILES): CC(C)(O)C#Cc1cnc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cccnc3F)ccc1O2
InChIKey: KAUGEXWMBITOIF-DEOSSOPVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in HEK293 cells assessed as [3H]-dofetilide binding after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 430.44, ALogP 3.1, HBA 7, HBD 2, PSA 102.85, QED 0.45
Compound (SMILES): CC1(C#Cc2cnc3c(c2)[C@]2(COC(N)=N2)c2cc(-c4cccnc4F)ccc2O3)COC1
InChIKey: GKKFBOARESVMBW-VWLOTQADSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in HEK293 cells assessed as [3H]-dofetilide binding after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 442.45, ALogP 3.36, HBA 7, HBD 1, PSA 91.85, QED 0.46
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1N)C(C)C)C(=O)C[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)NCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: SPUIRELLQQZNEL-JPYSFOGZSA-N
Target: Myeloblastin (SINGLE PROTEIN), Homo sapiens
UniProt: P24158
Assay: Inhibition of human PR3 using D-DY-FRET as substrate after 30 mins by HPLC analysis
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 1206.23
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1N)C(C)C)C(=O)C[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)NCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: VJBVYUKPZLKCBE-JVFLMYLLSA-N
Target: Myeloblastin (SINGLE PROTEIN), Homo sapiens
UniProt: P24158
Assay: Inhibition of human PR3 using D-DY-FRET as substrate after 30 mins by HPLC analysis
Measurement: IC50 = 10380 nM (pChEMBL 4.980000019073486)
Descriptors: MW 1212.29
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)CN1CCCC1
InChIKey: JNBMZRKMCJTONN-HRNNMHKYSA-N
Target: Peptidase 1 (SINGLE PROTEIN), Dermatophagoides pteronyssinus
UniProt: P08176
Assay: Reversible inhibition of house dust mite Derp-1
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 520.67, ALogP 2.87, HBA 5, HBD 3, PSA 107.61, QED 0.36
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)C(=O)N1CCCC1
InChIKey: LPYVPBGWAIJAQY-TUSQITKMSA-N
Target: Peptidase 1 (SINGLE PROTEIN), Dermatophagoides pteronyssinus
UniProt: P08176
Assay: Reversible inhibition of house dust mite Derp-1
Measurement: IC50 = 997 nM (pChEMBL 6)
Descriptors: MW 534.66, ALogP 2.4, HBA 5, HBD 3, PSA 124.68, QED 0.34
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)C(=O)NC1CCCCC1
InChIKey: HTJKIAGROZBWBD-CAVYSCNFSA-N
Target: Peptidase 1 (SINGLE PROTEIN), Dermatophagoides pteronyssinus
UniProt: P08176
Assay: Reversible inhibition of house dust mite Derp-1
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 562.71, ALogP 3.23, HBA 5, HBD 4, PSA 133.47, QED 0.26
Compound (SMILES): CC(C)C(NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)C(=O)NC1CCCCC1
InChIKey: GTXOFOIKWLWIBH-FYIZHPKFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using ABz-Gly-Ile-Val-Arg-Ala-Lys-DNP-OH as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 548.68, ALogP 2.69, HBA 5, HBD 4, PSA 133.47, QED 0.3
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N[C@H](C(=O)C(=O)NC1CCCCC1)C(C)(C)C
InChIKey: AFXVYQANGKXVBZ-IDNYDCHQSA-N
Target: Peptidase 1 (SINGLE PROTEIN), Dermatophagoides pteronyssinus
UniProt: P08176
Assay: Inhibition of house dust mite Derp-1 after 20 mins
Measurement: IC50 = 9167 nM (pChEMBL 5.039999961853027)
Descriptors: MW 562.71, ALogP 3.08, HBA 5, HBD 4, PSA 133.47, QED 0.31
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)C(=O)NCc1ccccc1
InChIKey: XFXLHTCKXLMBQJ-CAVYSCNFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using ABz-Gly-Ile-Val-Arg-Ala-Lys-DNP-OH as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 556.66, ALogP 2.56, HBA 5, HBD 4, PSA 133.47, QED 0.24
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1)C(C)(C)C)C(=O)C(=O)NC1CCCCC1
InChIKey: YGCFQCIVTNJIRZ-AVCGJXAMSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using ABz-Gly-Ile-Val-Arg-Ala-Lys-DNP-OH as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 514.67, ALogP 2.49, HBA 5, HBD 4, PSA 133.47, QED 0.36
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1)C(C)(C)c1ccccc1)C(=O)C(=O)NCc1ccccc1
InChIKey: SHJMSUUOYSQXCT-MYELJEHHSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using ABz-Gly-Ile-Val-Arg-Ala-Lys-DNP-OH as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 584.72, ALogP 3.29, HBA 5, HBD 4, PSA 133.47, QED 0.23
Compound (SMILES): CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N[C@H](C(=O)C(=O)NC1CCCCC1)C(C)C
InChIKey: XPZCTDKNEQPYSH-KCHLEUMXSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using ABz-Gly-Ile-Val-Arg-Ala-Lys-DNP-OH as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 576.74, ALogP 3.47, HBA 5, HBD 4, PSA 133.47, QED 0.26
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1cccc2ccccc12)C(C)(C)C)C(=O)C(=O)NC1CCCCC1
InChIKey: CCUYSXKYVUHBQN-QOAWAWRESA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using ABz-Gly-Ile-Val-Arg-Ala-Lys-DNP-OH as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 721 nM (pChEMBL 6.139999866485596)
Descriptors: MW 564.73, ALogP 3.65, HBA 5, HBD 4, PSA 133.47, QED 0.33
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccnc2ccccc12)C(C)(C)C)C(=O)C(=O)NC1CCCCC1
InChIKey: IOKMALQJPVCZFH-VFHOHQAYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using ABz-Gly-Ile-Val-Arg-Ala-Lys-DNP-OH as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 628 nM (pChEMBL 6.199999809265137)
Descriptors: MW 565.72, ALogP 3.04, HBA 6, HBD 4, PSA 146.36, QED 0.33
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccnc2ccccc12)C(C)(C)C)C(=O)C(=O)NCc1ccccc1
InChIKey: FYDREBBXFPNYIE-QOAWAWRESA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using ABz-Gly-Ile-Val-Arg-Ala-Lys-DNP-OH as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 3404 nM (pChEMBL 5.46999979019165)
Descriptors: MW 573.69, ALogP 2.91, HBA 6, HBD 4, PSA 146.36, QED 0.26
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N1Cc2ccccc2C1=O)C(C)(C)C)C(=O)C(=O)NCc1ccccc1
InChIKey: NSERSTSKXVNSRV-BFMBIBTESA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using ABz-Gly-Ile-Val-Arg-Ala-Lys-DNP-OH as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 534.66, ALogP 2.59, HBA 5, HBD 3, PSA 124.68, QED 0.4
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccncc1)C(C)(C)C)C(=O)C(=O)NC1CCCCC1
InChIKey: FBMZFZNYUJODQU-RBDMOPTHSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using ABz-Gly-Ile-Val-Arg-Ala-Lys-DNP-OH as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 515.66, ALogP 1.89, HBA 6, HBD 4, PSA 146.36, QED 0.35
Compound (SMILES): Cc1n[nH]c(C)c1C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NC(C(=O)C(=O)NCc1ccccc1)C(C)C)C(C)(C)C
InChIKey: LAJIXHBOVLAUQV-YNQOFTOOSA-N
Target: Peptidase 1 (SINGLE PROTEIN), Dermatophagoides pteronyssinus
UniProt: P08176
Assay: Inhibition of house dust mite Derp-1 after 20 mins
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 540.67, ALogP 1.7, HBA 6, HBD 5, PSA 162.15, QED 0.27
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)C1CCN(C)CC1)C(C)(C)C)C(=O)C(=O)NCc1ccccc1
InChIKey: SJCXJPNTAQTRPG-NGYIFUPDSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using ABz-Gly-Ile-Val-Arg-Ala-Lys-DNP-OH as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 543.71, ALogP 1.39, HBA 6, HBD 4, PSA 136.71, QED 0.31
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)C1CC[N+](C)(C)CC1)C(C)(C)C)C(=O)C(=O)NCc1ccccc1.O=C[O-]
InChIKey: VULRJFTYVZBXMR-SJOKEHIFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using ABz-Gly-Ile-Val-Arg-Ala-Lys-DNP-OH as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 558.74, ALogP 1.53, HBA 5, HBD 4, PSA 133.47, QED 0.24
Compound (SMILES): CC(C)C(NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)C(=O)NC1CCOCC1
InChIKey: NTKCCRCNHVBTQE-RRDJUMLSSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using ABz-Gly-Ile-Val-Arg-Ala-Lys-DNP-OH as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 550.66, ALogP 1.54, HBA 6, HBD 4, PSA 142.7, QED 0.3
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)C(=O)NC1CCN(C)CC1
InChIKey: ZBQMUNGOIYWELO-MZBJOSPHSA-N
Target: Peptidase 1 (SINGLE PROTEIN), Dermatophagoides pteronyssinus
UniProt: P08176
Assay: Inhibition of house dust mite Derp-1 after 20 mins
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 563.7, ALogP 1.45, HBA 6, HBD 4, PSA 136.71, QED 0.29
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIKey: DMMMPIHCSFGSSS-ZAAXVRCTSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using ABz-Gly-Ile-Val-Arg-Ala-Lys-DNP-OH as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 472.59, ALogP 1.32, HBA 5, HBD 4, PSA 133.47, QED 0.38
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1)C(C)(C)C)C(=O)C(N)=O
InChIKey: LCDWPYBVAAYQJB-JLJPHGGASA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using ABz-Gly-Ile-Val-Arg-Ala-Lys-DNP-OH as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 432.52, ALogP 0.53, HBA 5, HBD 4, PSA 147.46, QED 0.42
Compound (SMILES): CNC(=O)C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1)C(C)(C)C)C(C)C
InChIKey: SHUFELJNIOCAEQ-QILLFSRXSA-N
Target: Peptidase 1 (SINGLE PROTEIN), Dermatophagoides pteronyssinus
UniProt: P08176
Assay: Inhibition of house dust mite Derp-1 after 20 mins
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 446.55, ALogP 0.79, HBA 5, HBD 4, PSA 133.47, QED 0.42
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3-c3ccoc3)C[C@]21C
InChIKey: GHYJBKZWXKMBRY-ASOMPUMUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assay
Measurement: EC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 498.53, ALogP 4.26, HBA 9, HBD 0, PSA 122.25, QED 0.45
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3-c3ccsc3)C[C@]21C
InChIKey: PEAPCUWCOULVAJ-ASOMPUMUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assay
Measurement: EC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 514.6, ALogP 4.73, HBA 9, HBD 0, PSA 109.11, QED 0.43
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3C)C[C@]21C
InChIKey: SMOPXQKRXWCZSD-WFOQEEKOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assay
Measurement: EC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 446.5, ALogP 3.31, HBA 8, HBD 0, PSA 109.11, QED 0.51
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3C3CC3)C[C@]21C
InChIKey: MJYOMCVEZASMJW-CGPRNCPCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 472.53, ALogP 3.88, HBA 8, HBD 0, PSA 109.11, QED 0.48
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3/C=C/c3ccccc3)C[C@]21C
InChIKey: PSZXPXBEJUQLQX-YQYNCTLOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 534.61, ALogP 5.17, HBA 8, HBD 0, PSA 109.11, QED 0.38
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3CCc3ccccc3)C[C@]21C
InChIKey: CBRPVBMHWJPDRX-DERZLQSWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 536.62, ALogP 4.79, HBA 8, HBD 0, PSA 109.11, QED 0.38
Compound (SMILES): CC#Cc1occc1[C@@H]1C[C@]2(C)[C@H]3C(=O)[C@@H](OC(C)=O)C[C@@H](C(=O)OC)[C@]3(C)CC[C@H]2C(=O)O1
InChIKey: MZLZVOADQYZUGA-NNAKYLHYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 470.52, ALogP 3.37, HBA 8, HBD 0, PSA 109.11, QED 0.38
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3C#Cc3ccccc3)C[C@]21C
InChIKey: QLDZOYOFJBTABO-DERZLQSWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 532.59, ALogP 4.4, HBA 8, HBD 0, PSA 109.11, QED 0.33
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3C#Cc3ccccc3OC)C[C@]21C
InChIKey: WUFGGXHZGJUBPN-ICSOTFKZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assay
Measurement: EC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 562.62, ALogP 4.41, HBA 9, HBD 0, PSA 118.34, QED 0.3
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3C#Cc3ccccc3C(F)(F)F)C[C@]21C
InChIKey: MVKGFEBPQRRZIZ-DERZLQSWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assay
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 600.59, ALogP 5.42, HBA 8, HBD 0, PSA 109.11, QED 0.26
Compound (SMILES): CCCC#Cc1occc1[C@@H]1C[C@]2(C)[C@H]3C(=O)[C@@H](OC(C)=O)C[C@@H](C(=O)OC)[C@]3(C)CC[C@H]2C(=O)O1
InChIKey: QMTNXMVVCCWUFO-YZKBGIJPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assay
Measurement: EC50 = 9250 nM (pChEMBL 5.03000020980835)
Descriptors: MW 498.57, ALogP 4.15, HBA 8, HBD 0, PSA 109.11, QED 0.35
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3C#CCCCO)C[C@]21C
InChIKey: WQVGGIGZNBMCHH-YZKBGIJPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assay
Measurement: EC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 514.57, ALogP 3.12, HBA 9, HBD 1, PSA 129.34, QED 0.27
Compound (SMILES): C#Cc1occc1[C@@H]1C[C@]2(C)[C@H]3C(=O)[C@@H](OC(C)=O)C[C@@H](C(=O)OC)[C@]3(C)CC[C@H]2C(=O)O1
InChIKey: UQCYTCPLHRBBEH-OKIGDJELSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assay
Measurement: EC50 = 0.019 nM (pChEMBL 10.720000267028809)
Descriptors: MW 456.49, ALogP 2.98, HBA 8, HBD 0, PSA 109.11, QED 0.39
Compound (SMILES): CCc1occc1[C@@H]1C[C@]2(C)[C@H]3C(=O)[C@@H](OC(C)=O)C[C@@H](C(=O)OC)[C@]3(C)CC[C@H]2C(=O)O1
InChIKey: GBPMAJJMEJCOJW-OKIGDJELSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assay
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 460.52, ALogP 3.56, HBA 8, HBD 0, PSA 109.11, QED 0.5
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3-c3ccccc3N)C[C@]21C
InChIKey: HUOSYUPHGYSPIM-LYQANMFSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assay
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 523.58, ALogP 4.25, HBA 9, HBD 1, PSA 135.13, QED 0.35
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3-c3cccc(N)c3)C[C@]21C
InChIKey: CXZCKQKRGGTZBF-MGRBCCQOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assay
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 523.58, ALogP 4.25, HBA 9, HBD 1, PSA 135.13, QED 0.35
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3-c3ccc(N)cc3)C[C@]21C
InChIKey: QMIVFEGKROTEFW-MGRBCCQOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assay
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 523.58, ALogP 4.25, HBA 9, HBD 1, PSA 135.13, QED 0.35
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3cc(Br)oc3Br)C[C@]21C
InChIKey: USTSOTFFGSVWIP-NVFRYPSCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 590.26, ALogP 4.53, HBA 8, HBD 0, PSA 109.11, QED 0.37
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3cc(C)oc3C)C[C@]21C
InChIKey: GANDCXLXOFUGHX-BYDLNXCSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 460.52, ALogP 3.62, HBA 8, HBD 0, PSA 109.11, QED 0.5
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3coc(C(F)(F)F)c3)C[C@]21C
InChIKey: WVIOCDOZFLIBPZ-HCKRNOBXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assay
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 500.47, ALogP 4.02, HBA 8, HBD 0, PSA 109.11, QED 0.45
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3C(F)(F)F)C[C@]21C
InChIKey: RJAGRVJGCAAFBO-WTRWFAFPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 500.47, ALogP 4.02, HBA 8, HBD 0, PSA 109.11, QED 0.45
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3CO)C[C@]21C
InChIKey: BIYXSCDIHODPOH-ZWLNRFIDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assay
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 462.5, ALogP 2.49, HBA 9, HBD 1, PSA 129.34, QED 0.53
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3C=O)C[C@]21C
InChIKey: HFTHDLSFSACDFN-ZWLNRFIDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assay
Measurement: EC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 460.48, ALogP 2.81, HBA 9, HBD 0, PSA 126.18, QED 0.38
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3C#N)C[C@]21C
InChIKey: BVOUEEBYJNLHOR-ZWLNRFIDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assay
Measurement: EC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 457.48, ALogP 2.87, HBA 9, HBD 0, PSA 132.9, QED 0.5
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCN(CC(=O)O)CC4)no2)cc1Cl
InChIKey: LPIQDXLGZWUWJI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in RBL membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 441.92, ALogP 4.33, HBA 6, HBD 1, PSA 88.69, QED 0.61
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CN(CCC(=O)O)CCO4)no2)cc1Cl
InChIKey: UGSLGAPQJRZGJU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in RBL membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 457.91, ALogP 4.51, HBA 7, HBD 1, PSA 97.92, QED 0.55
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CN(CCC(=O)O)CCO4)no2)cc1C#N
InChIKey: AGTGVLAOPNEXOS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in RBL membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 448.48, ALogP 3.73, HBA 8, HBD 1, PSA 121.71, QED 0.58
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CN(CCCC(=O)O)CCO4)no2)cc1C#N
InChIKey: YXBFZKOGBUMFOM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in RBL membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 462.51, ALogP 4.12, HBA 8, HBD 1, PSA 121.71, QED 0.53
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCN(CCC(=O)O)C4)no2)cc1C#N
InChIKey: OWXAFZOLVSPKGS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in RBL membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 432.48, ALogP 3.9, HBA 7, HBD 1, PSA 112.48, QED 0.6
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCN(CC(=O)O)C4)no2)cc1C#N
InChIKey: PMSAGBCEJZBAAC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in RBL membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 418.45, ALogP 3.51, HBA 7, HBD 1, PSA 112.48, QED 0.65
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3cccc4c3OCCN(CCCC(=O)O)C4)no2)cc1Cl
InChIKey: GATYYZKXXCNCED-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 471.94, ALogP 4.9, HBA 7, HBD 1, PSA 97.92, QED 0.49
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCN(CC(=O)O)CC4)no2)cc1C#N
InChIKey: QIWHWPKYKRUPPI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in RBL membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 432.48, ALogP 3.55, HBA 7, HBD 1, PSA 112.48, QED 0.63
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCN(CCC(=O)O)CC4)no2)cc1Cl
InChIKey: LQLCBKNCYQPZER-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in RBL membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 455.94, ALogP 4.72, HBA 6, HBD 1, PSA 88.69, QED 0.55
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCN(CCCC(=O)O)CC4)no2)cc1C#N
InChIKey: ZMLPTFHGLRILHZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 460.53, ALogP 4.33, HBA 7, HBD 1, PSA 112.48, QED 0.53
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCNC4CC(=O)O)no2)cc1Cl
InChIKey: NDRMLAKOSVJASB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in RBL membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 427.89, ALogP 4.51, HBA 6, HBD 2, PSA 97.48, QED 0.6
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCNC4CC(=O)O)no2)cc1C#N
InChIKey: CVQSVTFJKLGTJR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in RBL membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 418.45, ALogP 3.72, HBA 7, HBD 2, PSA 121.27, QED 0.62
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CNC(C(=O)O)CO4)no2)cc1Cl
InChIKey: KPBGVOOPVZPWDM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in RBL membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 429.86, ALogP 3.78, HBA 7, HBD 2, PSA 106.71, QED 0.63
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CNC(CCC(=O)O)CO4)no2)cc1Cl
InChIKey: UVIAJODDWDHGBX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in RBL membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 457.91, ALogP 4.56, HBA 7, HBD 2, PSA 106.71, QED 0.53
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3cccc4c3OCCNC4CCC(=O)O)no2)cc1Cl
InChIKey: ZOYLRTXMJQGKKF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in RBL membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 457.91, ALogP 4.73, HBA 7, HBD 2, PSA 106.71, QED 0.52
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3cccc4c3OCCNC4CCCC(=O)O)no2)cc1Cl
InChIKey: JGULSJDDKPAOOP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3R expressed in RBL membranes assessed as [35S]GTPgammaS binding after 30 mins
Measurement: EC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 471.94, ALogP 5.12, HBA 7, HBD 2, PSA 106.71, QED 0.47
Compound (SMILES): CC(C)Oc1ncc(-c2nc(-c3cccc4c3OCCNC4CCCC(=O)O)no2)cc1Cl
InChIKey: GDFRODAXFYJBKQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 472.93, ALogP 4.52, HBA 8, HBD 2, PSA 119.6, QED 0.49
Compound (SMILES): O=C(O)c1ccc(-c2cncc(-c3cccc(O)c3)n2)cc1
InChIKey: RUXBJTDGOHITBG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant ChK1 (unknown origin) using AKT substrate by AlphaScreen assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 292.29, ALogP 3.21, HBA 4, HBD 2, PSA 83.31, QED 0.77
Compound (SMILES): COc1ccc(-c2cncc(-c3ccc(C(=O)O)cc3)n2)cc1
InChIKey: XJMOAEHYWBQULN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant ChK1 (unknown origin) using AKT substrate by AlphaScreen assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 306.32, ALogP 3.52, HBA 4, HBD 1, PSA 72.31, QED 0.8
Compound (SMILES): Cn1cc(-c2cncc(-c3ccc(C(=O)O)cc3)n2)cn1
InChIKey: AZNGRAYTTRSJMH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant ChK1 (unknown origin) using AKT substrate by AlphaScreen assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 280.29, ALogP 2.24, HBA 5, HBD 1, PSA 80.9, QED 0.8
Compound (SMILES): CN1CCN(c2ccc(-c3cncc(-c4ccc(C(=O)O)cc4)n3)cc2)CC1
InChIKey: POFXLWUDUVLLAM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant ChK1 (unknown origin) using AKT substrate by AlphaScreen assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 374.44, ALogP 3.26, HBA 5, HBD 1, PSA 69.56, QED 0.76
Compound (SMILES): CN1CCN(c2ccc(-c3cncc(-c4ccc(C(=O)O)cc4)c3)cc2)CC1
InChIKey: TXYLUVWSUVWRFA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant ChK1 (unknown origin) using AKT substrate by AlphaScreen assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 373.46, ALogP 3.87, HBA 4, HBD 1, PSA 56.67, QED 0.75
Compound (SMILES): CN1CCN(c2ccc(-c3cncc(-c4ccc(C(N)=O)cc4)n3)cc2)CC1
InChIKey: AUAKZLYDLOTUSN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant ChK1 (unknown origin) using AKT substrate by AlphaScreen assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 373.46, ALogP 2.66, HBA 5, HBD 1, PSA 75.35, QED 0.76
Compound (SMILES): CN1CCN(c2ccc(-c3cncc(-c4ccc(C#N)cc4)n3)cc2)CC1
InChIKey: YWPJAESKSOXRRM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant ChK1 (unknown origin) using AKT substrate by AlphaScreen assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 355.45, ALogP 3.43, HBA 5, HBD 0, PSA 56.05, QED 0.72
Compound (SMILES): CN1CCN(c2ccc(-c3cncc(-c4ccc(S(N)(=O)=O)cc4)n3)cc2)CC1
InChIKey: BHMGXOXVTQFMPU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant ChK1 (unknown origin) using AKT substrate by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.52, ALogP 2.21, HBA 6, HBD 1, PSA 92.42, QED 0.71
Compound (SMILES): CN1CCN(c2ccc(-c3cncc(-c4ccc(-c5nnn[nH]5)cc4)n3)cc2)CC1
InChIKey: QGMYGIYPKCMKBB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant ChK1 (unknown origin) using AKT substrate by AlphaScreen assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 398.47, ALogP 2.74, HBA 7, HBD 1, PSA 86.72, QED 0.57
Compound (SMILES): CN1CCN(c2ccc(-c3cncc(-c4ccc(C(=O)NS(C)(=O)=O)cc4)n3)cc2)CC1
InChIKey: YPQVVVINXPIKGN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant ChK1 (unknown origin) using AKT substrate by AlphaScreen assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 451.55, ALogP 2.25, HBA 7, HBD 1, PSA 95.5, QED 0.64
Compound (SMILES): CN1CCN(c2ccc(-c3cncc(-c4ccc5c(=O)[nH][nH]c5c4)n3)cc2)CC1
InChIKey: GNFSJJGDYLBIER-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant ChK1 (unknown origin) using AKT substrate by AlphaScreen assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 386.46, ALogP 2.73, HBA 5, HBD 2, PSA 80.91, QED 0.57
Compound (SMILES): CN1CCN(c2ccc(-c3cnc(N)c(-c4ccc(C(=O)O)cc4)n3)cc2)CC1
InChIKey: BFNGMSVLFMWNFD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant ChK1 (unknown origin) using AKT substrate by AlphaScreen assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 389.46, ALogP 2.84, HBA 6, HBD 2, PSA 95.58, QED 0.71
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4[nH]c5cnc(C(=O)O)cc5c4c3)cc2)CC1
InChIKey: AVGXCPYDUVBUKP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of ChK1 in human HT-29 cells assessed as phospho-histone H3 by Isobologram assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.44, ALogP 3.23, HBA 5, HBD 2, PSA 85.35, QED 0.56