lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3ccc(OCc4ccccc4)nc3)cc2)cc1
InChIKey: OCMTUPKQSOGIPJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.66, ALogP 7.76, HBA 5, HBD 2, PSA 81.07, QED 0.22
Compound (SMILES): COc1ccc2c(c1)CC1c3cc(OC)c(Cl)cc3CCN1C2
InChIKey: MTAWQOIMTSBLBR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-raclopride from dopamine D2 receptor in rat striatal membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 2046 nM (pChEMBL 5.690000057220459)
Descriptors: MW 329.83, ALogP 4.01, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): Oc1ccc2c(c1)CC1c3cc(O)c(Cl)cc3CCN1C2
InChIKey: CJOFMPAUHPDCBS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-raclopride from dopamine D2 receptor in rat striatal membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 301.77, ALogP 3.41, HBA 3, HBD 2, PSA 43.7, QED 0.78
Compound (SMILES): COc1ccc2c(c1)CC1c3cc(OCc4ccccc4)c(OCc4ccccc4)cc3CCN1C2
InChIKey: URBGRKGOMMSWMO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-raclopride from dopamine D2 receptor in rat striatal membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 40866 nM (pChEMBL 4.389999866485596)
Descriptors: MW 477.6, ALogP 6.51, HBA 4, HBD 0, PSA 30.93, QED 0.3
Compound (SMILES): COc1ccc2c(c1)CC1c3cc(O)c(O)cc3CCN1C2
InChIKey: QENRDSSNVLVQMF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-raclopride from dopamine D2 receptor in rat striatal membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 297.35, ALogP 2.76, HBA 4, HBD 2, PSA 52.93, QED 0.79
Compound (SMILES): COc1ccc2c(c1)CC1c3cc4c(cc3CCN1C2)OCO4
InChIKey: JSCUCCUETPUNRT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-raclopride from dopamine D2 receptor in rat striatal membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 1331 nM (pChEMBL 5.880000114440918)
Descriptors: MW 309.37, ALogP 3.08, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): COc1ccc2c(c1)CC1c3cc(OC)c(OC)cc3CCN1C2
InChIKey: HQWHBNSOZIKJSG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-raclopride from dopamine D2 receptor in rat striatal membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 8543 nM (pChEMBL 5.070000171661377)
Descriptors: MW 325.41, ALogP 3.37, HBA 4, HBD 0, PSA 30.93, QED 0.87
Compound (SMILES): COc1cc2c(cc1OC)C1Cc3cccc(OC)c3CN1CC2
InChIKey: BIWCHVGMGDYNNS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-raclopride from dopamine D2 receptor in rat striatal membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 325.41, ALogP 3.37, HBA 4, HBD 0, PSA 30.93, QED 0.87
Compound (SMILES): Oc1ccc2c(c1)CC1c3cc(O)c(O)cc3CCN1C2
InChIKey: RIEBJAWIEINKIS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-raclopride from dopamine D2 receptor in rat striatal membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 283.33, ALogP 2.46, HBA 4, HBD 3, PSA 63.93, QED 0.65
Compound (SMILES): Oc1cc2c(cc1O)C1Cc3cccc(O)c3CN1CC2
InChIKey: SJCUJBCYBXGZOY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-raclopride from dopamine D2 receptor in rat striatal membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 283.33, ALogP 2.46, HBA 4, HBD 3, PSA 63.93, QED 0.65
Compound (SMILES): Oc1ccc2c(c1)CC1c3cc4c(cc3CCN1C2)OCO4
InChIKey: BJEUYJVVERSDAG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-raclopride from dopamine D2 receptor in rat striatal membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 7506 nM (pChEMBL 5.119999885559082)
Descriptors: MW 295.34, ALogP 2.78, HBA 4, HBD 1, PSA 41.93, QED 0.81
Compound (SMILES): Oc1cccc2c1CN1CCc3cc4c(cc3C1C2)OCO4
InChIKey: VNNDXBUBKOYLIM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-raclopride from dopamine D2 receptor in rat striatal membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 295.34, ALogP 2.78, HBA 4, HBD 1, PSA 41.93, QED 0.81
Compound (SMILES): Cl.O=C(Cc1ccc(OC2CCNCC2)cc1OCCF)N1CCC(N2C(=O)CCc3ccccc32)CC1
InChIKey: HFIBXPRICKKJTF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human adrenergic alpha-1A receptor by competitive binding assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 509.62, ALogP 3.68, HBA 5, HBD 1, PSA 71.11, QED 0.59
Compound (SMILES): COc1cc(C)c(-c2c3c4cc(OC)c(O)cc4oc(=O)c3n3ccc4cc(O)c(OC)cc4c23)cc1O
InChIKey: LRJIEZPKWFBSEJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant DYRK1A expressed in Escherichia coli using [gamma-33P]ATP after 30 mins
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 513.5, ALogP 5.47, HBA 9, HBD 3, PSA 123, QED 0.27
Compound (SMILES): C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Oc1cc(I)c(N)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: COMKIAKFPLNXEK-GGBXHWPASA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-stimulated Ca2+ uptake
Measurement: Ki = 2.68 nM (pChEMBL 8.569999694824219)
Descriptors: MW 755.6, ALogP 5.66, HBA 10, HBD 2, PSA 135.77, QED 0.12
Compound (SMILES): C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Oc1cc(F)c(N)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: JOQWVMCVMXGTEL-GGBXHWPASA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at rat TRPV1 expressed in CHO cells assessed as stimulation of Ca2+ uptake
Measurement: EC50 = 3.17 nM (pChEMBL 8.5)
Descriptors: MW 647.7, ALogP 5.19, HBA 10, HBD 2, PSA 135.77, QED 0.18
Compound (SMILES): C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Oc1cc(Cl)c(N)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: JYLKCYCSAPATAU-GGBXHWPASA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-stimulated Ca2+ uptake
Measurement: Ki = 4.06 nM (pChEMBL 8.390000343322754)
Descriptors: MW 664.15, ALogP 5.7, HBA 10, HBD 2, PSA 135.77, QED 0.16
Compound (SMILES): C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Oc1cc(Br)c(N)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: NZCOORCBEAYOEU-GGBXHWPASA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-stimulated Ca2+ uptake
Measurement: Ki = 2.46 nM (pChEMBL 8.609999656677246)
Descriptors: MW 708.6, ALogP 5.81, HBA 10, HBD 2, PSA 135.77, QED 0.16
Compound (SMILES): C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Oc1cc(F)c(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: ACXDGKMEJQEPQL-GGBXHWPASA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at rat TRPV1 expressed in CHO cells assessed as stimulation of Ca2+ uptake
Measurement: EC50 = 4.97 nM (pChEMBL 8.300000190734863)
Descriptors: MW 648.68, ALogP 5.31, HBA 10, HBD 2, PSA 129.98, QED 0.23
Compound (SMILES): C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Oc1cc(Cl)c(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: JQJZNCUOABLNTK-GGBXHWPASA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in CHO cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 665.14, ALogP 5.83, HBA 10, HBD 2, PSA 129.98, QED 0.21
Compound (SMILES): C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Oc1cc(Br)c(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: CKOAXTRPVVJVKO-GGBXHWPASA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in CHO cells
Measurement: Ki = 33.3 nM (pChEMBL 7.480000019073486)
Descriptors: MW 709.59, ALogP 5.94, HBA 10, HBD 2, PSA 129.98, QED 0.2
Compound (SMILES): C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Oc1ccc(N)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: DTWRWAXRRYWFLI-IHCAOMGNSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at rat TRPV1 expressed in CHO cells assessed as stimulation of Ca2+ uptake
Measurement: EC50 = 1.84 nM (pChEMBL 8.729999542236328)
Descriptors: MW 629.71, ALogP 5.05, HBA 10, HBD 2, PSA 135.77, QED 0.19
Compound (SMILES): C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Oc1ccc(NS(C)(=O)=O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: FTPRWOQWHYHBOA-HEMDJKHQSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at rat TRPV1 expressed in CHO cells assessed as stimulation of Ca2+ uptake
Measurement: EC50 = 4.62 nM (pChEMBL 8.34000015258789)
Descriptors: MW 707.8, ALogP 4.84, HBA 11, HBD 2, PSA 155.92, QED 0.21
Compound (SMILES): [2H]C([2H])(N[C@H]1C[S@+]([O-])C[C@@H](Cc2cc(F)c(N)c(O[C@H](COC)C(F)(F)F)c2)[C@@H]1O)c1cccc(C(C)C)c1
InChIKey: WHGCVYRLVFZOSN-RDBSICQGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 546.63, ALogP 3.93, HBA 6, HBD 3, PSA 99.8, QED 0.24
Compound (SMILES): COC[C@@H](Oc1cc(C[C@@H]2C[S@@+]([O-])C[C@H](N[C@H](C)c3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F
InChIKey: JZTFFTMPOGLVCG-CBZQJITBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) expressed in CHO cells co-expressing wild type APP
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 574.68, ALogP 4.66, HBA 6, HBD 3, PSA 99.8, QED 0.23
Compound (SMILES): COC[C@@H](Oc1cc(C[C@@H]2C[S@@+]([O-])C[C@H](NCc3cc(C(C)(C)C)ccc3F)[C@H]2O)cc(F)c1N)C(F)(F)F
InChIKey: PZJIORSTWTVMPM-UZRFBLNJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) expressed in CHO cells co-expressing wild type APP
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 578.64, ALogP 4.24, HBA 6, HBD 3, PSA 99.8, QED 0.23
Compound (SMILES): COC[C@@H](Oc1cc(C[C@@H]2C[S@@+]([O-])C[C@H](NCc3cccc(C(C)(C)CO)c3)[C@H]2O)cc(F)c1N)C(F)(F)F
InChIKey: ZAUGVKYIEPVOOO-CGBBJANDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) expressed in CHO cells co-expressing wild type APP
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 576.65, ALogP 3.07, HBA 7, HBD 4, PSA 120.03, QED 0.18
Compound (SMILES): COC[C@@H](Oc1cc(C[C@@H]2C[S@@+]([O-])C[C@H](NCc3cccc(C(C)(C)O)c3)[C@H]2O)cc(F)c1N)C(F)(F)F
InChIKey: OFDBSOZDYKJEFG-CAALGAHQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) expressed in CHO cells co-expressing wild type APP
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 562.63, ALogP 3.03, HBA 7, HBD 4, PSA 120.03, QED 0.2
Compound (SMILES): COC[C@@H](Oc1cc(C[C@@H]2C[S@@+]([O-])C[C@H](NCc3cccc(OC(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F
InChIKey: VDLAKWBRPSVZBP-XPLIUGCLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) expressed in CHO cells co-expressing wild type APP
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 562.63, ALogP 3.59, HBA 7, HBD 3, PSA 109.03, QED 0.22
Compound (SMILES): COC[C@@H](Oc1cc(C[C@@H]2C[S@@+]([O-])C[C@H](NCc3cccc(OC(F)(F)F)c3)[C@H]2O)cc(F)c1N)C(F)(F)F
InChIKey: OOOLZCKPVRMIHJ-QKDGCWAWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) expressed in CHO cells co-expressing wild type APP
Measurement: IC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 588.54, ALogP 3.7, HBA 7, HBD 3, PSA 109.03, QED 0.22
Compound (SMILES): COC[C@@H](Oc1cc(C[C@@H]2C[S@@+]([O-])C[C@H](NCc3cnn(CC(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F
InChIKey: HRIOTEGBWIQIPA-ZZSUWZICSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) expressed in CHO cells co-expressing wild type APP
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 564.65, ALogP 3.05, HBA 8, HBD 3, PSA 117.62, QED 0.23
Compound (SMILES): COC[C@@H](Oc1cc(C[C@@H]2C[S@@+]([O-])C[C@H](NCc3cc(CC(C)(C)C)on3)[C@H]2O)cc(F)c1N)C(F)(F)F
InChIKey: BNFJJDOJXXRZDV-NAOLWSJMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) expressed in CHO cells co-expressing wild type APP
Measurement: IC50 = 764 nM (pChEMBL 6.119999885559082)
Descriptors: MW 565.63, ALogP 3.38, HBA 8, HBD 3, PSA 125.83, QED 0.23
Compound (SMILES): COC[C@@H](Oc1cc(C[C@@H]2C[S@@+]([O-])C[C@H](NCc3cc(C(C)(C)C)ccn3)[C@H]2O)cc(F)c1N)C(F)(F)F
InChIKey: PMIMNVFAGLMWQP-NNWAQCLVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) expressed in CHO cells co-expressing wild type APP
Measurement: IC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 561.64, ALogP 3.5, HBA 7, HBD 3, PSA 112.69, QED 0.24
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2C[S@+]([O-])C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)c1
InChIKey: SVZBUJIOBQPGEC-UDLQCLCKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 584.6, ALogP 5.02, HBA 5, HBD 3, PSA 90.57, QED 0.24
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2C[S@@+]([O-])C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)c1
InChIKey: SVZBUJIOBQPGEC-DAMLKHMOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 584.6, ALogP 5.02, HBA 5, HBD 3, PSA 90.57, QED 0.24
Compound (SMILES): COc1cc(C[C@@H]2C[S@@+]([O-])C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N
InChIKey: YDLJWZHCJHGQOV-MMIABTCFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) expressed in CHO cells co-expressing wild type APP
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 448.6, ALogP 3.15, HBA 5, HBD 3, PSA 90.57, QED 0.47
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2C[S@+]([O-])C[C@@H](Cc3cc(F)c(N)c(OCC(F)(F)F)c3)[C@@H]2O)c1
InChIKey: JJZNHUUZTYYRMQ-KYJTYKTMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) expressed in CHO cells co-expressing wild type APP
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 516.6, ALogP 4.09, HBA 5, HBD 3, PSA 90.57, QED 0.29
Compound (SMILES): COC[C@@H](Oc1cc(C[C@@H]2C[S@@+]([O-])C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F
InChIKey: FIUDDEQHPBHZBI-XPLIUGCLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) expressed in CHO cells co-expressing wild type APP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 560.65, ALogP 4.1, HBA 6, HBD 3, PSA 99.8, QED 0.24
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2C[S@+]([O-])C[C@@H](Cc3cc(F)c(N)c(O[C@H](CO)C(F)(F)F)c3)[C@@H]2O)c1
InChIKey: KVJZSBQIJYQMHT-STZPNVHWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) expressed in CHO cells co-expressing wild type APP
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 546.63, ALogP 3.45, HBA 6, HBD 4, PSA 110.8, QED 0.23
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2C[S@+]([O-])C[C@@H](Cc3cc(O)c(N)c(F)c3)[C@@H]2O)c1
InChIKey: KNBBTCRFFYVMIG-CTLVIRCOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) expressed in CHO cells co-expressing wild type APP
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 434.58, ALogP 2.85, HBA 5, HBD 4, PSA 101.57, QED 0.33
Compound (SMILES): [2H]C([2H])(N[C@H]1C[S@+]([O-])C[C@@H](Cc2cc(F)c(N)c(O[C@H](COC)C(F)(F)F)c2)[C@@H]1O)c1cccc(C(C)(C)C)c1
InChIKey: FIUDDEQHPBHZBI-CPTQHNDESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) expressed in CHO cells co-expressing wild type APP
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 560.65, ALogP 4.1, HBA 6, HBD 3, PSA 99.8, QED 0.24
Compound (SMILES): COC[C@@H](Oc1cc(C[C@@H]2C[S@@+]([O-])C[C@H](NCc3cccc(C(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F
InChIKey: WHGCVYRLVFZOSN-JUZXMZQFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) expressed in CHO cells co-expressing wild type APP
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 546.63, ALogP 3.93, HBA 6, HBD 3, PSA 99.8, QED 0.24
Compound (SMILES): CS(=O)(=O)CCCOc1cccc2c1ccn2-c1ccnc(N[C@H]2CC[C@H](C(=O)N3CCC(O)CC3)CC2)n1
InChIKey: NXWXUDHOUKWAQU-MEMLXQNLSA-N
Target: NUAK family SNF1-like kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H093
Assay: Binding affinity to SNARK (unknown origin)
Measurement: Kd = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 555.7, ALogP 3.19, HBA 9, HBD 2, PSA 126.65, QED 0.39
Compound (SMILES): O=C([C@H]1CC[C@H](Nc2nccc(-n3nnc4ccccc43)n2)CC1)N1CCOCC1
InChIKey: UWYRBEMRLWEHSY-WKILWMFISA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 assessed as inhibition of GST-tagged ATF2 (19 to 96) phosphorylation incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 407.48, ALogP 2.04, HBA 8, HBD 1, PSA 98.06, QED 0.71
Compound (SMILES): O=C([C@H]1CC[C@H](Nc2nccc(-n3nnc4ccccc43)n2)CC1)N1CCCC1
InChIKey: KTJOPUTZKZLREI-WKILWMFISA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 assessed as inhibition of GST-tagged ATF2 (19 to 96) phosphorylation incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 391.48, ALogP 2.8, HBA 7, HBD 1, PSA 88.83, QED 0.74
Compound (SMILES): CC(=O)N[C@H]1CC[C@H](Nc2nccc(-n3nnc4ccccc43)n2)CC1
InChIKey: JANAZDXNIOBICQ-HDJSIYSDSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2 assessed as inhibition of GST-tagged ATF2 (19 to 96) phosphorylation incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 351.41, ALogP 2.07, HBA 7, HBD 2, PSA 97.62, QED 0.75
Compound (SMILES): N[C@H]1CC[C@H](Nc2nccc(-n3nnc4ccccc43)n2)CC1
InChIKey: YGGYBJSDWZSAAU-HAQNSBGRSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 assessed as inhibition of GST-tagged ATF2 (19 to 96) phosphorylation incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 309.38, ALogP 1.89, HBA 7, HBD 2, PSA 94.54, QED 0.77
Compound (SMILES): CN(C)S(=O)(=O)N[C@H]1CC[C@H](Nc2nccc(-n3nnc4ccccc43)n2)CC1
InChIKey: VWIDJTODOGUOHO-HDJSIYSDSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 assessed as inhibition of GST-tagged ATF2 (19 to 96) phosphorylation incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 416.51, ALogP 1.33, HBA 8, HBD 2, PSA 117.93, QED 0.62
Compound (SMILES): O[C@H]1CC[C@H](Nc2nccc(-n3nnc4ccccc43)n2)CC1
InChIKey: KFIDJSXUJCJHQB-HAQNSBGRSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2 assessed as inhibition of GST-tagged ATF2 (19 to 96) phosphorylation incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 310.36, ALogP 1.93, HBA 7, HBD 2, PSA 88.75, QED 0.77
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@H](Nc2nccc(-n3nnc4ccccc43)n2)CC1
InChIKey: JSQNZBQJTQNCFK-JOCQHMNTSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human recombinant human CDK1/GST-tagged cyclin B expressed in baculovirus infected insect cells assessed as inhibition of 6XHis-tagged retinoblastoma protein (386 to 928) phosphorylation after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 387.47, ALogP 1.48, HBA 8, HBD 2, PSA 114.69, QED 0.68
Compound (SMILES): c1ccc2c(c1)nnn2-c1ccnc(NC2CCCCC2)n1
InChIKey: YVLVTFFRFJLZON-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 assessed as inhibition of GST-tagged ATF2 (19 to 96) phosphorylation incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 294.36, ALogP 2.96, HBA 6, HBD 1, PSA 68.52, QED 0.8
Compound (SMILES): O=C(CCCN1CCCCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: KLBYVSOKDTXAPK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type human EGFR tyrosine kinase assessed as Ulight-CAGAGAIETDKEYYTVKD phosphorylation after 15 mins by time-resolved fluorometry
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 468.4, ALogP 5.34, HBA 5, HBD 2, PSA 70.15, QED 0.49
Compound (SMILES): Brc1cccc(Nc2ncnc3ccc(NCCCN4CCCCC4)cc23)c1
InChIKey: CMIAMHVCKPWEGD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type human EGFR tyrosine kinase assessed as Ulight-CAGAGAIETDKEYYTVKD phosphorylation after 15 mins by time-resolved fluorometry
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 440.39, ALogP 5.42, HBA 5, HBD 2, PSA 53.08, QED 0.48
Compound (SMILES): O=C(CCOc1ccccc1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: FCAVKAMZQCESHE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type human EGFR tyrosine kinase assessed as Ulight-CAGAGAIETDKEYYTVKD phosphorylation after 15 mins by time-resolved fluorometry
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 463.34, ALogP 5.54, HBA 5, HBD 2, PSA 76.14, QED 0.38
Compound (SMILES): O=C(CCC1CCCC1)Nc1nnc2n1CCS2
InChIKey: GNNYYUFPAQKZRD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 266.37, ALogP 2.29, HBA 5, HBD 1, PSA 59.81, QED 0.91
Compound (SMILES): O=C(CCc1c(Cl)cccc1Cl)Nc1nnc2n1CCS2
InChIKey: DJNXWSQAIXTYAO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 after 60 mins by LC-MS analysis
Measurement: IC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 343.24, ALogP 3.26, HBA 5, HBD 1, PSA 59.81, QED 0.93
Compound (SMILES): O=C(CCc1cccc(Cl)c1Cl)Nc1nnc2n1CCS2
InChIKey: APINASOTMBYJNI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 after 60 mins by LC-MS analysis
Measurement: IC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 343.24, ALogP 3.26, HBA 5, HBD 1, PSA 59.81, QED 0.93
Compound (SMILES): O=C(CCc1ccc(Cl)cc1Cl)Nc1nnc2n1CCS2
InChIKey: WPVANBBTWUUEFL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 after 60 mins by LC-MS analysis
Measurement: IC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 343.24, ALogP 3.26, HBA 5, HBD 1, PSA 59.81, QED 0.93
Compound (SMILES): [3H]C([3H])([3H])Oc1ccc(C(=O)Nc2cc(Br)cc3c(=O)cc(C(=O)O)oc23)cc1
InChIKey: TZKQFDIFVZAYER-RLXJOQACSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Binding affinity to human recombinant GPR35 expressed in CHO cells by scintillation counting analysis in absence of MgCl2, NaCl, CaCl2
Measurement: Kd = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 418.2, ALogP 3.51, HBA 5, HBD 2, PSA 105.84, QED 0.67
Compound (SMILES): O=C(O)COc1ccc(/C=C2\SC(=O)NC2=O)cc1
InChIKey: WXMCOLGPDOYHNK-UITAMQMPSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in HEK293T cells at 5 uM by EYPF-based beta-arrestin-2 luciferase reporter gene assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 279.27, ALogP 1.47, HBA 5, HBD 2, PSA 92.7, QED 0.81
Compound (SMILES): Nc1c2c(nc3c1C(c1ccc(F)cc1)c1c(c4ccccc4oc1=O)O3)CCCC2
InChIKey: DHAXWBWQDZCBTC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 414.44, ALogP 5.07, HBA 5, HBD 1, PSA 78.35, QED 0.39
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(CC#CC)c1=O
InChIKey: OLQXVSOYOOMEQI-CQSZACIVSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP-8 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.39, ALogP -0.02, HBA 6, HBD 1, PSA 73.26, QED 0.8
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccccc2)c1=O
InChIKey: GEASAYGDKVRAMO-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP-8 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.44, ALogP 1.01, HBA 6, HBD 1, PSA 73.26, QED 0.83
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ncccn2)c1=O
InChIKey: FGZNWCNJOLTLHF-CQSZACIVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP-4 using Gly-pro-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 354.41, ALogP -0.2, HBA 8, HBD 1, PSA 99.04, QED 0.76
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2nc3ccccc3[nH]2)c1=O
InChIKey: YVFRUBWAYRHIRX-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP-4 using Gly-pro-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 392.46, ALogP 0.89, HBA 7, HBD 2, PSA 101.94, QED 0.64
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc3ccccc3n2)c1=O
InChIKey: UQXZWOAEVRHHOF-GOSISDBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A (unknown origin)
Measurement: IC50 = 97900 nM (pChEMBL 4.010000228881836)
Descriptors: MW 403.49, ALogP 1.56, HBA 7, HBD 1, PSA 86.15, QED 0.67
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc3c(ccc4ccccc43)n2)c1=O
InChIKey: NTHBVPQZWBGHQV-HXUWFJFHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP-4 using Gly-pro-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins
Measurement: IC50 = 31.3 nM (pChEMBL 7.5)
Descriptors: MW 453.55, ALogP 2.71, HBA 7, HBD 1, PSA 86.15, QED 0.38
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc3cc(Br)ccc3n2)c1=O
InChIKey: IRBQSRFDQHFUPM-GOSISDBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A (unknown origin)
Measurement: IC50 = 79360 nM (pChEMBL 4.099999904632568)
Descriptors: MW 482.38, ALogP 2.32, HBA 7, HBD 1, PSA 86.15, QED 0.58
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc3cc(Cl)ccc3n2)c1=O
InChIKey: CBELSOBXHKFTDF-GOSISDBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A (unknown origin)
Measurement: IC50 = 91930 nM (pChEMBL 4.039999961853027)
Descriptors: MW 437.93, ALogP 2.21, HBA 7, HBD 1, PSA 86.15, QED 0.63
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc3cc(F)ccc3n2)c1=O
InChIKey: QIHMOUKJDLOSDC-GOSISDBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A (unknown origin)
Measurement: IC50 = 58280 nM (pChEMBL 4.230000019073486)
Descriptors: MW 421.48, ALogP 1.7, HBA 7, HBD 1, PSA 86.15, QED 0.65
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc3cc(C)ccc3n2)c1=O
InChIKey: QCTNBSORTFEAEF-LJQANCHMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A (unknown origin)
Measurement: IC50 = 46240 nM (pChEMBL 4.329999923706055)
Descriptors: MW 417.51, ALogP 1.87, HBA 7, HBD 1, PSA 86.15, QED 0.66
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc3cc(OC)ccc3n2)c1=O
InChIKey: FJXWXOWWURDLGA-GOSISDBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A (unknown origin)
Measurement: IC50 = 42190 nM (pChEMBL 4.380000114440918)
Descriptors: MW 433.51, ALogP 1.57, HBA 8, HBD 1, PSA 95.38, QED 0.61
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc3ccc(Cl)cc3n2)c1=O
InChIKey: MRWKTDPDQXVRSA-GOSISDBHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP-8 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 437.93, ALogP 2.21, HBA 7, HBD 1, PSA 86.15, QED 0.63
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc3ccc(F)cc3n2)c1=O
InChIKey: LRJXBQIWFWQGFB-GOSISDBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A (unknown origin)
Measurement: IC50 = 54650 nM (pChEMBL 4.260000228881836)
Descriptors: MW 421.48, ALogP 1.7, HBA 7, HBD 1, PSA 86.15, QED 0.65
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cc(Cl)c3ccccc3n2)c1=O
InChIKey: UKAKHNHDUXRYCO-MRXNPFEDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A (unknown origin)
Measurement: IC50 = 14080 nM (pChEMBL 4.849999904632568)
Descriptors: MW 437.93, ALogP 2.21, HBA 7, HBD 1, PSA 86.15, QED 0.63
Compound (SMILES): CNS(=O)(=O)c1ccc(Nc2nc(N)c(/[N+]([O-])=N/C#N)c(OCC3CCCCC3)n2)cc1
InChIKey: KRCMSHILTUKGTA-VYIQYICTSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H (unknown origin)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 460.52, ALogP 2.74, HBA 10, HBD 3, PSA 181.45, QED 0.23
Compound (SMILES): N#C/N=[N+](\[O-])c1c(N)nc(Nc2ccc(S(=O)(=O)NCCO)cc2)nc1OCC1CCCCC1
InChIKey: LWXURRMEKPTBNZ-NFFVHWSESA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H (unknown origin)
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 490.55, ALogP 2.11, HBA 11, HBD 4, PSA 201.68, QED 0.17
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCn2cc(CN(C)S(=O)(=O)c3ccc(F)cc3)nn2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: PECBDMOWKLTTSB-HSZRJFAPSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP-8 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 598.68, ALogP 1.47, HBA 10, HBD 2, PSA 164.03, QED 0.22
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CCN=[N+]=[N-])[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: ZTOBNNQGIRZHDO-CYBMUJFWSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP-8 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 355.42, ALogP 1.83, HBA 5, HBD 2, PSA 135.47, QED 0.24
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CCn2cc(CCCF)nn2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: XMVQXBAGOTVZDD-GOSISDBHSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP-8 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 441.53, ALogP 1.71, HBA 7, HBD 2, PSA 117.42, QED 0.4
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CCn2cc(COCCOCCOCCOCCOCCF)nn2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: UCWSKTMFEWSSSI-AREMUKBSSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP-8 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 633.74, ALogP 1.36, HBA 12, HBD 2, PSA 163.57, QED 0.1
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CCn2cc(CCCCOc3cccnc3F)nn2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: BDPAGEAOFNRCNJ-HSZRJFAPSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP-8 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 548.64, ALogP 2.74, HBA 9, HBD 2, PSA 139.54, QED 0.14
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(CCN=[N+]=[N-])S(=O)(=O)c1ccc(OCCF)cc1
InChIKey: WCHOGKFWHQMHQW-CQSZACIVSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP-8 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 403.44, ALogP 1.87, HBA 6, HBD 2, PSA 144.7, QED 0.19
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(CCn1cc(CCCF)nn1)S(=O)(=O)c1ccc(OCCF)cc1
InChIKey: WTEZGXPTIFMTCH-LJQANCHMSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP-8 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 489.55, ALogP 1.75, HBA 8, HBD 2, PSA 126.65, QED 0.31
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(CCn1cc(COCCOCCOCCOCCOCCF)nn1)S(=O)(=O)c1ccc(OCCF)cc1
InChIKey: MIKGRMSWGTVOSA-HHHXNRCGSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP-8 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 681.76, ALogP 1.4, HBA 13, HBD 2, PSA 172.8, QED 0.08
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(CCn1cc(CCCCOc2cccnc2F)nn1)S(=O)(=O)c1ccc(OCCF)cc1
InChIKey: XJNFMEAYBQFDAS-XMMPIXPASA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP-8 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 596.66, ALogP 2.78, HBA 10, HBD 2, PSA 148.77, QED 0.1
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(CCn1cc(CNS(=O)(=O)c2ccc(F)cc2)nn1)S(=O)(=O)c1ccc(OCCF)cc1
InChIKey: CMKYCYOBCXIZPF-HSZRJFAPSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP-8 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 616.67, ALogP 1.46, HBA 10, HBD 3, PSA 172.82, QED 0.17
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(CCn1cc(CN(C)S(=O)(=O)c2ccc(F)cc2)nn1)S(=O)(=O)c1ccc(OCCF)cc1
InChIKey: NXCSXUBVRRHHLE-XMMPIXPASA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP-8 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 630.7, ALogP 1.81, HBA 10, HBD 2, PSA 164.03, QED 0.19
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(CC#N)S(=O)(=O)c1ccc(OCCF)cc1
InChIKey: NTDGKPHATDVYNT-CQSZACIVSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP-8 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 373.41, ALogP 1.08, HBA 6, HBD 2, PSA 119.73, QED 0.38
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(Cc1cn(CCF)nn1)S(=O)(=O)c1ccc(OCCF)cc1
InChIKey: VPDOXKSDXTZFIX-QGZVFWFLSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP-8 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 461.49, ALogP 1.32, HBA 8, HBD 2, PSA 126.65, QED 0.36
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(Cc1cn(CCOCCOCCOCCF)nn1)S(=O)(=O)c1ccc(OCCF)cc1
InChIKey: ADDYZQRMSCIHFH-HSZRJFAPSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP-8 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 593.65, ALogP 1.37, HBA 11, HBD 2, PSA 154.34, QED 0.12
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(Cc1cn(CCOCCOCCOCCOc2cccnc2F)nn1)S(=O)(=O)c1ccc(OCCF)cc1
InChIKey: WUGYYDAXBPEKAI-HHHXNRCGSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP-8 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 686.74, ALogP 2.01, HBA 13, HBD 2, PSA 176.46, QED 0.06
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCN=[N+]=[N-])[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: OPJBQWSZZMIIHX-CYBMUJFWSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP-8 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 371.42, ALogP 1.53, HBA 6, HBD 2, PSA 144.7, QED 0.22
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCn2cc(CCCF)nn2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: MFOJAATVHNHXKB-GOSISDBHSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP-8 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 457.53, ALogP 1.41, HBA 8, HBD 2, PSA 126.65, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCn2cc(COCCOCCOCCOCCOCCF)nn2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: LTTRJMCJTUBEGF-AREMUKBSSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP-8 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 649.74, ALogP 1.06, HBA 13, HBD 2, PSA 172.8, QED 0.09
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCn2cc(CCCCOc3cccnc3F)nn2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: ZXGBSFAKYZEOPJ-HSZRJFAPSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP-8 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 564.64, ALogP 2.44, HBA 10, HBD 2, PSA 148.77, QED 0.12
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCn2cc(CNS(=O)(=O)c3ccc(F)cc3)nn2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: SMKRBNFEFJZHAI-JOCHJYFZSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP-8 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 584.65, ALogP 1.13, HBA 10, HBD 3, PSA 172.82, QED 0.2
Compound (SMILES): CCc1nc2c(Cc3ccc(C(=O)NO)cc3)cccc2c(=O)n1CCc1ccccc1
InChIKey: HPCPCLJRBNRLLW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin) using 3-cyano-7-ethoxycoumarin as substrate
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 427.5, ALogP 3.91, HBA 5, HBD 2, PSA 84.22, QED 0.35
Compound (SMILES): Cc1nc2cccc(/C=C/C(=O)NO)c2c(=O)n1-c1ccccc1
InChIKey: KUKBDBQCXIHWRC-ZHACJKMWSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human recombinant HDAC11 expressed in baculovirus/sf9 cells using RHKKAc as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.34, ALogP 2.21, HBA 5, HBD 2, PSA 84.22, QED 0.44
Compound (SMILES): Cc1nc2ccc(/C=C/C(=O)NO)cc2c(=O)n1-c1ccccc1
InChIKey: JNOVVOHLHNGPOH-CSKARUKUSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human recombinant HDAC11 expressed in baculovirus/sf9 cells using RHKKAc as substrate
Measurement: IC50 = 5220 nM (pChEMBL 5.28000020980835)
Descriptors: MW 321.34, ALogP 2.21, HBA 5, HBD 2, PSA 84.22, QED 0.44
Compound (SMILES): Cc1nc2cc(/C=C/C(=O)NO)ccc2c(=O)n1-c1ccccc1
InChIKey: MDTWRJDWPUJHKT-CSKARUKUSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human recombinant HDAC11 expressed in baculovirus/sf9 cells using RHKKAc as substrate
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 321.34, ALogP 2.21, HBA 5, HBD 2, PSA 84.22, QED 0.44
Compound (SMILES): Cc1nc2c(/C=C/C(=O)NO)cccc2c(=O)n1-c1ccccc1
InChIKey: STSNTVHQAOSMDW-ZHACJKMWSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human recombinant HDAC11 expressed in baculovirus/sf9 cells using RHKKAc as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.34, ALogP 2.21, HBA 5, HBD 2, PSA 84.22, QED 0.44
Compound (SMILES): Cc1nc2cc(/C=C/C(=O)NO)ccc2c(=O)n1Cc1ccccc1
InChIKey: DROCPQHWNIUOQA-CSKARUKUSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human recombinant HDAC11 expressed in baculovirus/sf9 cells using RHKKAc as substrate
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 335.36, ALogP 2.27, HBA 5, HBD 2, PSA 84.22, QED 0.44
Compound (SMILES): Cc1nc2cc(/C=C/C(=O)NO)ccc2c(=O)n1CCc1ccccc1
InChIKey: NVEBAMFLYZFKKW-CSKARUKUSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin) using 3-cyano-7-ethoxycoumarin as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.39, ALogP 2.47, HBA 5, HBD 2, PSA 84.22, QED 0.42
Compound (SMILES): Cc1nc2cc(/C=C/C(=O)NO)ccc2c(=O)n1CCc1c[nH]c2ccccc12
InChIKey: PYZKRYQFSYSEQK-VQHVLOKHSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human recombinant HDAC11 expressed in baculovirus/sf9 cells using RHKKAc as substrate
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 388.43, ALogP 2.95, HBA 5, HBD 3, PSA 100.01, QED 0.28