lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ncc(C#Cc2c(C)ncnc2N2CCOCC2)cc1NS(=O)(=O)c1ccc(C)o1
InChIKey: VCMDCTWQBOKABX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinase would be expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 469.52, ALogP 2.13, HBA 9, HBD 1, PSA 119.68, QED 0.56
Compound (SMILES): COCCN(C)c1ncnc(C)c1C#Cc1cnc(C)c(NS(=O)(=O)c2ccccc2)c1
InChIKey: FJUKWJJRTYIDNI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinase would be expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 451.55, ALogP 2.77, HBA 7, HBD 1, PSA 97.31, QED 0.55
Compound (SMILES): Cc1cn2nc(-c3ccc([C@H](C)N4CC[C@](CC(C)(C)O)(c5ccccc5)OC4=O)cc3)ccc2n1
InChIKey: AJWNZYQNKANWSQ-LGGPFLRQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Scintillation Proximity Assay: The inhibition of a microsomal preparation of 11β-HSD1 by compounds of the invention was measured essentially as previously described (K. Solly, S. S. Mundt, H. J. Zokian, G. J. Ding, A. Hermanowski-Vosatka, B. Strulovici, and W. Zheng, High-Throughput Screening of 11-Beta-Hydroxyseroid Dehydrogenase Type 1 in Scintillation Proximity Assay Format.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 484.6, ALogP 5.66, HBA 6, HBD 1, PSA 79.96, QED 0.38
Compound (SMILES): Cc1nc2ccc(-c3ccc([C@H](C)N4CC[C@](CC(C)(C)O)(c5ccccc5)OC4=O)cc3)cn2n1
InChIKey: MUMOORRDWCGHDT-WRONEBCDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Scintillation Proximity Assay: The inhibition of a microsomal preparation of 11β-HSD1 by compounds of the invention was measured essentially as previously described (K. Solly, S. S. Mundt, H. J. Zokian, G. J. Ding, A. Hermanowski-Vosatka, B. Strulovici, and W. Zheng, High-Throughput Screening of 11-Beta-Hydroxyseroid Dehydrogenase Type 1 in Scintillation Proximity Assay Format.
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 484.6, ALogP 5.66, HBA 6, HBD 1, PSA 79.96, QED 0.38
Compound (SMILES): Cc1nc2cc(-c3ccc([C@H](C)N4CC[C@](CC(C)(C)O)(c5ccccc5)OC4=O)cc3)ccn2n1
InChIKey: XDOCJYNJFNBYOU-WRONEBCDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition Assay: The inhibition of a microsomal preparation of 11β-HSD1 in the presence of 50% human plasma by compounds of the invention was measured.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 484.6, ALogP 5.66, HBA 6, HBD 1, PSA 79.96, QED 0.38
Compound (SMILES): C[C@@H](c1ccc(-c2ccn3ncnc3c2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIKey: YTEMJPJIUFLIML-MMTVBGGISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition Assay: The inhibition of a microsomal preparation of 11β-HSD1 in the presence of 50% human plasma by compounds of the invention was measured.
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 470.57, ALogP 5.36, HBA 6, HBD 1, PSA 79.96, QED 0.41
Compound (SMILES): COc1nc2ccc(-c3ccc([C@H](C)N4CC[C@](CC(C)(C)O)(c5ccccc5)OC4=O)cc3)cn2n1
InChIKey: ARANYZDDNYPRDT-WRONEBCDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition Assay: The inhibition of a microsomal preparation of 11β-HSD1 in the presence of 50% human plasma by compounds of the invention was measured.
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 500.6, ALogP 5.36, HBA 7, HBD 1, PSA 89.19, QED 0.37
Compound (SMILES): C[C@@H](c1ccc(-c2ccc3nccn3n2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIKey: MSTDOBPWYBQASR-MMTVBGGISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Scintillation Proximity Assay: The inhibition of a microsomal preparation of 11β-HSD1 by compounds of the invention was measured essentially as previously described (K. Solly, S. S. Mundt, H. J. Zokian, G. J. Ding, A. Hermanowski-Vosatka, B. Strulovici, and W. Zheng, High-Throughput Screening of 11-Beta-Hydroxyseroid Dehydrogenase Type 1 in Scintillation Proximity Assay Format.
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 470.57, ALogP 5.36, HBA 6, HBD 1, PSA 79.96, QED 0.41
Compound (SMILES): C[C@@H](c1ccc(-c2ccc3ncnn3c2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIKey: MYTKDJGZGAVDKP-MMTVBGGISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Scintillation Proximity Assay: The inhibition of a microsomal preparation of 11β-HSD1 by compounds of the invention was measured essentially as previously described (K. Solly, S. S. Mundt, H. J. Zokian, G. J. Ding, A. Hermanowski-Vosatka, B. Strulovici, and W. Zheng, High-Throughput Screening of 11-Beta-Hydroxyseroid Dehydrogenase Type 1 in Scintillation Proximity Assay Format.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 470.57, ALogP 5.36, HBA 6, HBD 1, PSA 79.96, QED 0.41
Compound (SMILES): Cc1nc2ccc(-c3ccc([C@H](C)N4CC[C@](CC(C)(C)O)(C(C)C)OC4=O)cc3)cn2n1
InChIKey: DERAIVBXARVNNP-QYBDOPJKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Scintillation Proximity Assay: The inhibition of a microsomal preparation of 11β-HSD1 by compounds of the invention was measured essentially as previously described (K. Solly, S. S. Mundt, H. J. Zokian, G. J. Ding, A. Hermanowski-Vosatka, B. Strulovici, and W. Zheng, High-Throughput Screening of 11-Beta-Hydroxyseroid Dehydrogenase Type 1 in Scintillation Proximity Assay Format.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 450.58, ALogP 5.16, HBA 6, HBD 1, PSA 79.96, QED 0.56
Compound (SMILES): CC(C)(O)C[C@]1(c2ccccc2)CCN([C@H]2CCCN(c3ccc4ncnn4c3)C2)C(=O)O1
InChIKey: NCIBJRVCGDORHH-OFVILXPXSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Scintillation Proximity Assay: The inhibition of a microsomal preparation of 11β-HSD1 by compounds of the invention was measured essentially as previously described (K. Solly, S. S. Mundt, H. J. Zokian, G. J. Ding, A. Hermanowski-Vosatka, B. Strulovici, and W. Zheng, High-Throughput Screening of 11-Beta-Hydroxyseroid Dehydrogenase Type 1 in Scintillation Proximity Assay Format.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 449.56, ALogP 3.6, HBA 7, HBD 1, PSA 83.2, QED 0.64
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(C)CC4)ccc3OC(F)(F)F)nc2N1C1CCCC1
InChIKey: UKDYPCZCLRCOMP-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Biochemical Assay: The inhibitory activity of putative kinase inhibitors and the potency of selected compounds were determined using a trans-phosphorylation assay.
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 533.6, ALogP 4.37, HBA 8, HBD 1, PSA 77.07, QED 0.59
Compound (SMILES): Clc1ncc2nnn(Cc3ccc4ncccc4c3)c2n1
InChIKey: RMNFZWAANIFLEN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Biological Assay: The compounds of the instant invention described in the Examples were screened for their ability to inhibit c-Met kinase activity using a standard c-Met kinase screening services (J. Biomol. Screen. 2006, 11, 48-56) provided by Reaction Biology Corporation (One Great Valley Parkway, Suite 8, Malvern, Pa. 19355, USA).
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 296.72, ALogP 2.47, HBA 6, HBD 0, PSA 69.38, QED 0.53
Compound (SMILES): Nc1ncc2nnn(Cc3ccc4ncccc4c3)c2n1
InChIKey: RLRFWXHJSUVJDI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Biological Assay: The compounds of the instant invention described in the Examples were screened for their ability to inhibit c-Met kinase activity using a standard c-Met kinase screening services (J. Biomol. Screen. 2006, 11, 48-56) provided by Reaction Biology Corporation (One Great Valley Parkway, Suite 8, Malvern, Pa. 19355, USA).
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 277.29, ALogP 1.4, HBA 7, HBD 1, PSA 95.4, QED 0.59
Compound (SMILES): Ic1ncc2nnn(Cc3ccc4ncccc4c3)c2n1
InChIKey: KDKOLRHPOXNTHI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Biological Assay: The compounds of the instant invention described in the Examples were screened for their ability to inhibit c-Met kinase activity using a standard c-Met kinase screening services (J. Biomol. Screen. 2006, 11, 48-56) provided by Reaction Biology Corporation (One Great Valley Parkway, Suite 8, Malvern, Pa. 19355, USA).
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 388.17, ALogP 2.42, HBA 6, HBD 0, PSA 69.38, QED 0.39
Compound (SMILES): Cn1cc(-c2ncc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1
InChIKey: FUSGHMJOXDMPRM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Biological Assay: The compounds of the instant invention described in the Examples were screened for their ability to inhibit c-Met kinase activity using a standard c-Met kinase screening services (J. Biomol. Screen. 2006, 11, 48-56) provided by Reaction Biology Corporation (One Great Valley Parkway, Suite 8, Malvern, Pa. 19355, USA).
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 342.37, ALogP 2.22, HBA 8, HBD 0, PSA 87.2, QED 0.5
Compound (SMILES): OCCn1cc(-c2ncc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1
InChIKey: VEZRPVUWXSUQRI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Biological Assay: The compounds of the instant invention described in the Examples were screened for their ability to inhibit c-Met kinase activity using a standard c-Met kinase screening services (J. Biomol. Screen. 2006, 11, 48-56) provided by Reaction Biology Corporation (One Great Valley Parkway, Suite 8, Malvern, Pa. 19355, USA).
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 372.39, ALogP 1.67, HBA 9, HBD 1, PSA 107.43, QED 0.5
Compound (SMILES): Cn1nc2c(c1Cc1ccccc1)C[C@H](N)C(=O)N2O
InChIKey: KWMHQOBVNHUTBY-NSHDSACASA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition Spectra Assay : Formation of kynurenic acid (KYNA) is indirectly assessed by a decrease in light absorbance at 370 nm (OD370) as the L-kynurenine (KYN) substrate is converted by the human KAT II (hKAT II) enzyme into KYNA.
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 272.31, ALogP 0.62, HBA 5, HBD 2, PSA 84.38, QED 0.78
Compound (SMILES): N[C@H]1Cc2cn(Cc3ccc(OC(F)(F)F)cc3)nc2N(O)C1=O
InChIKey: OLQGDYLIHMXOJU-NSHDSACASA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition Spectra Assay : Formation of kynurenic acid (KYNA) is indirectly assessed by a decrease in light absorbance at 370 nm (OD370) as the L-kynurenine (KYN) substrate is converted by the human KAT II (hKAT II) enzyme into KYNA.
Measurement: IC50 = 43.6 nM (pChEMBL 7.360000133514404)
Descriptors: MW 342.28, ALogP 1.44, HBA 6, HBD 2, PSA 93.61, QED 0.82
Compound (SMILES): N[C@H]1Cc2cn(Cc3cccc4ccccc34)nc2N(O)C1=O
InChIKey: PYXCWHVYLSAXBW-HNNXBMFYSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition Spectra Assay : Formation of kynurenic acid (KYNA) is indirectly assessed by a decrease in light absorbance at 370 nm (OD370) as the L-kynurenine (KYN) substrate is converted by the human KAT II (hKAT II) enzyme into KYNA.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 308.34, ALogP 1.69, HBA 5, HBD 2, PSA 84.38, QED 0.71
Compound (SMILES): N[C@H]1Cc2cn(Cc3ccc4ccccc4c3)nc2N(O)C1=O
InChIKey: GKFXVWAEQLGWQM-HNNXBMFYSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition Spectra Assay : Formation of kynurenic acid (KYNA) is indirectly assessed by a decrease in light absorbance at 370 nm (OD370) as the L-kynurenine (KYN) substrate is converted by the human KAT II (hKAT II) enzyme into KYNA.
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 308.34, ALogP 1.69, HBA 5, HBD 2, PSA 84.38, QED 0.71
Compound (SMILES): COc1ccccc1Cn1cc2c(n1)N(O)C(=O)[C@@H](N)C2
InChIKey: OIXXKMAQZSLKLQ-NSHDSACASA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition Spectra Assay : Formation of kynurenic acid (KYNA) is indirectly assessed by a decrease in light absorbance at 370 nm (OD370) as the L-kynurenine (KYN) substrate is converted by the human KAT II (hKAT II) enzyme into KYNA.
Measurement: IC50 = 50.2 nM (pChEMBL 7.300000190734863)
Descriptors: MW 288.31, ALogP 0.55, HBA 6, HBD 2, PSA 93.61, QED 0.8
Compound (SMILES): COc1cccc(Cn2cc3c(n2)N(O)C(=O)[C@@H](N)C3)c1
InChIKey: BLRMYKGPGPRKFX-LBPRGKRZSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition Spectra Assay : Formation of kynurenic acid (KYNA) is indirectly assessed by a decrease in light absorbance at 370 nm (OD370) as the L-kynurenine (KYN) substrate is converted by the human KAT II (hKAT II) enzyme into KYNA.
Measurement: IC50 = 8.93 nM (pChEMBL 8.050000190734863)
Descriptors: MW 288.31, ALogP 0.55, HBA 6, HBD 2, PSA 93.61, QED 0.8
Compound (SMILES): Cc1c2c(nn1Cc1ccccc1)N(O)C(=O)[C@@H](N)C2
InChIKey: YCKBTRWHEXOAKG-LBPRGKRZSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition Spectra Assay : Formation of kynurenic acid (KYNA) is indirectly assessed by a decrease in light absorbance at 370 nm (OD370) as the L-kynurenine (KYN) substrate is converted by the human KAT II (hKAT II) enzyme into KYNA.
Measurement: IC50 = 81.6 nM (pChEMBL 7.090000152587891)
Descriptors: MW 272.31, ALogP 0.85, HBA 5, HBD 2, PSA 84.38, QED 0.79
Compound (SMILES): N[C@H]1Cc2nn(Cc3ccccc3)cc2N(O)C1=O
InChIKey: NBCXWEZZMQGUGK-JTQLQIEISA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition Spectra Assay : Formation of kynurenic acid (KYNA) is indirectly assessed by a decrease in light absorbance at 370 nm (OD370) as the L-kynurenine (KYN) substrate is converted by the human KAT II (hKAT II) enzyme into KYNA.
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 258.28, ALogP 0.54, HBA 5, HBD 2, PSA 84.38, QED 0.77
Compound (SMILES): COc1ccc(Cn2cc3c(n2)N(O)C(=O)[C@@H](N)C3)cc1
InChIKey: VSSXCWYUSWZPDC-LBPRGKRZSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition Spectra Assay : Formation of kynurenic acid (KYNA) is indirectly assessed by a decrease in light absorbance at 370 nm (OD370) as the L-kynurenine (KYN) substrate is converted by the human KAT II (hKAT II) enzyme into KYNA.
Measurement: IC50 = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 288.31, ALogP 0.55, HBA 6, HBD 2, PSA 93.61, QED 0.8
Compound (SMILES): NC1Cc2nn(-c3ccccc3)cc2N(O)C1=O
InChIKey: LHLQHHDRLPOVCF-UHFFFAOYSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition Spectra Assay : Formation of kynurenic acid (KYNA) is indirectly assessed by a decrease in light absorbance at 370 nm (OD370) as the L-kynurenine (KYN) substrate is converted by the human KAT II (hKAT II) enzyme into KYNA.
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 244.25, ALogP 0.48, HBA 5, HBD 2, PSA 84.38, QED 0.71
Compound (SMILES): Cc1c2c(nn1-c1ccccc1)C[C@H](N)C(=O)N2O
InChIKey: RDFYMAJPWOBARC-JTQLQIEISA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition Spectra Assay : Formation of kynurenic acid (KYNA) is indirectly assessed by a decrease in light absorbance at 370 nm (OD370) as the L-kynurenine (KYN) substrate is converted by the human KAT II (hKAT II) enzyme into KYNA.
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 258.28, ALogP 0.79, HBA 5, HBD 2, PSA 84.38, QED 0.74
Compound (SMILES): N[C@H]1Cc2cn(C3CCC3)nc2N(O)C1=O
InChIKey: TVBIGDQMRUAKDD-QMMMGPOBSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition Spectra Assay : Formation of kynurenic acid (KYNA) is indirectly assessed by a decrease in light absorbance at 370 nm (OD370) as the L-kynurenine (KYN) substrate is converted by the human KAT II (hKAT II) enzyme into KYNA.
Measurement: IC50 = 81.3 nM (pChEMBL 7.090000152587891)
Descriptors: MW 222.25, ALogP 0.21, HBA 5, HBD 2, PSA 84.38, QED 0.67
Compound (SMILES): CC(C)n1cc2c(n1)N(O)C(=O)[C@@H](N)C2
InChIKey: GXFHBMAGBQZBDV-ZETCQYMHSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition Spectra Assay : Formation of kynurenic acid (KYNA) is indirectly assessed by a decrease in light absorbance at 370 nm (OD370) as the L-kynurenine (KYN) substrate is converted by the human KAT II (hKAT II) enzyme into KYNA.
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 210.24, ALogP 0.07, HBA 5, HBD 2, PSA 84.38, QED 0.64
Compound (SMILES): COc1ccc(Cc2nn(C)c3c2C[C@H](N)C(=O)N3O)cc1
InChIKey: JIZRZIAYUZMNRF-LBPRGKRZSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition Spectra Assay : Formation of kynurenic acid (KYNA) is indirectly assessed by a decrease in light absorbance at 370 nm (OD370) as the L-kynurenine (KYN) substrate is converted by the human KAT II (hKAT II) enzyme into KYNA.
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 302.33, ALogP 0.63, HBA 6, HBD 2, PSA 93.61, QED 0.81
Compound (SMILES): CCn1nc2c(c1Cc1ccccc1)C[C@H](N)C(=O)N2O
InChIKey: VRCGFKBFAAAERR-LBPRGKRZSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition Spectra Assay : Formation of kynurenic acid (KYNA) is indirectly assessed by a decrease in light absorbance at 370 nm (OD370) as the L-kynurenine (KYN) substrate is converted by the human KAT II (hKAT II) enzyme into KYNA.
Measurement: IC50 = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 286.33, ALogP 1.1, HBA 5, HBD 2, PSA 84.38, QED 0.83
Compound (SMILES): CC(C)n1nc2c(c1Cc1ccccc1)C[C@H](N)C(=O)N2O
InChIKey: KTBFFEMTJRTXAE-ZDUSSCGKSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition Spectra Assay : Formation of kynurenic acid (KYNA) is indirectly assessed by a decrease in light absorbance at 370 nm (OD370) as the L-kynurenine (KYN) substrate is converted by the human KAT II (hKAT II) enzyme into KYNA.
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 300.36, ALogP 1.66, HBA 5, HBD 2, PSA 84.38, QED 0.84
Compound (SMILES): Cn1nc2c(c1Cc1cccc(C(F)(F)F)c1)C[C@H](N)C(=O)N2O
InChIKey: IRCQPDYFDQXSQK-NSHDSACASA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition Spectra Assay : Formation of kynurenic acid (KYNA) is indirectly assessed by a decrease in light absorbance at 370 nm (OD370) as the L-kynurenine (KYN) substrate is converted by the human KAT II (hKAT II) enzyme into KYNA.
Measurement: IC50 = 42.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 340.3, ALogP 1.64, HBA 5, HBD 2, PSA 84.38, QED 0.81
Compound (SMILES): Cn1nc2c(c1Cc1ccccc1C(F)(F)F)C[C@H](N)C(=O)N2O
InChIKey: OAPCKZWMLDVXAL-NSHDSACASA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition Spectra Assay : Formation of kynurenic acid (KYNA) is indirectly assessed by a decrease in light absorbance at 370 nm (OD370) as the L-kynurenine (KYN) substrate is converted by the human KAT II (hKAT II) enzyme into KYNA.
Measurement: IC50 = 40.7 nM (pChEMBL 7.389999866485596)
Descriptors: MW 340.3, ALogP 1.64, HBA 5, HBD 2, PSA 84.38, QED 0.81
Compound (SMILES): Cn1nc2c(c1Cc1ccc(C(F)(F)F)cc1)C[C@H](N)C(=O)N2O
InChIKey: OIEJYMFRHARDIG-NSHDSACASA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition Spectra Assay : Formation of kynurenic acid (KYNA) is indirectly assessed by a decrease in light absorbance at 370 nm (OD370) as the L-kynurenine (KYN) substrate is converted by the human KAT II (hKAT II) enzyme into KYNA.
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 340.3, ALogP 1.64, HBA 5, HBD 2, PSA 84.38, QED 0.81
Compound (SMILES): N[C@H]1Cc2cn(-c3ccccc3C(F)(F)F)nc2N(O)C1=O
InChIKey: DIOXJIHGGZCWPB-VIFPVBQESA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition Spectra Assay : Formation of kynurenic acid (KYNA) is indirectly assessed by a decrease in light absorbance at 370 nm (OD370) as the L-kynurenine (KYN) substrate is converted by the human KAT II (hKAT II) enzyme into KYNA.
Measurement: IC50 = 38.8 nM (pChEMBL 7.409999847412109)
Descriptors: MW 312.25, ALogP 1.5, HBA 5, HBD 2, PSA 84.38, QED 0.78
Compound (SMILES): N[C@H]1Cc2cn(-c3ccc(C(F)(F)F)cc3)nc2N(O)C1=O
InChIKey: UARHWGQCGANSOZ-JTQLQIEISA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition Spectra Assay : Formation of kynurenic acid (KYNA) is indirectly assessed by a decrease in light absorbance at 370 nm (OD370) as the L-kynurenine (KYN) substrate is converted by the human KAT II (hKAT II) enzyme into KYNA.
Measurement: IC50 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 312.25, ALogP 1.5, HBA 5, HBD 2, PSA 84.38, QED 0.78
Compound (SMILES): N[C@H]1Cc2cn(-c3cccc(C(F)(F)F)c3)nc2N(O)C1=O
InChIKey: BKYWCRVBBMWFCT-JTQLQIEISA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition Spectra Assay : Formation of kynurenic acid (KYNA) is indirectly assessed by a decrease in light absorbance at 370 nm (OD370) as the L-kynurenine (KYN) substrate is converted by the human KAT II (hKAT II) enzyme into KYNA.
Measurement: IC50 = 74.7 nM (pChEMBL 7.130000114440918)
Descriptors: MW 312.25, ALogP 1.5, HBA 5, HBD 2, PSA 84.38, QED 0.78
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCCc2ccccc2)NS(=O)(=O)Cc2cccc(C(=O)O)c2)cc1
InChIKey: OITRKHUOZGPBJI-AJQTZOPKSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition Assay: The inhibitory effect for the individual enzymes was determined in analogy to a previously disclosed method (Stürzebecher et al., J. Med. Chem., 40, 3091-3099 (1997)).
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 690.87, ALogP 3.06, HBA 7, HBD 7, PSA 203.57, QED 0.08
Compound (SMILES): CC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(C(=N)N)cc2)CC1
InChIKey: XATHBXYKVIAZOR-AJQTZOPKSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition Assay: Inhibition of human t-PA was determined by the method described in [0092]-[0098] using recombinant human tissue-type plasminogen activator (Actilyse®) from Boehringer Ingelheim at 290 U/mL and Mes-d-Cha-Gly-Arg-pNA (Pefachrome tPA) at 4 mM, 2 mM, and 1 mM as substrate; results are reported as Ki values (nanomolar).
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 681.9, ALogP 2.38, HBA 7, HBD 6, PSA 186.58, QED 0.12
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCCC2CCNCC2)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: FDLUVBKZNIPEQR-IOWSJCHKSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition Assay: Inhibition of human t-PA was determined by the method described in [0092]-[0098] using recombinant human tissue-type plasminogen activator (Actilyse®) from Boehringer Ingelheim at 290 U/mL and Mes-d-Cha-Gly-Arg-pNA (Pefachrome tPA) at 4 mM, 2 mM, and 1 mM as substrate; results are reported as Ki values (nanomolar).
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 653.89, ALogP 2.51, HBA 7, HBD 7, PSA 178.3, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCC2CCN(C(=O)C3CC3)CC2)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: DIFGLRSYVDIDJS-JHOUSYSJSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition Assay: Inhibition of human t-PA was determined by the method described in [0092]-[0098] using recombinant human tissue-type plasminogen activator (Actilyse®) from Boehringer Ingelheim at 290 U/mL and Mes-d-Cha-Gly-Arg-pNA (Pefachrome tPA) at 4 mM, 2 mM, and 1 mM as substrate; results are reported as Ki values (nanomolar).
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 707.94, ALogP 2.77, HBA 7, HBD 6, PSA 186.58, QED 0.11
Compound (SMILES): CCC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(C(=N)N)cc2)CC1
InChIKey: LWFLIRIWEPBXFX-AJQTZOPKSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition Assay: The inhibitory effect for the individual enzymes was determined in analogy to a previously disclosed method (Stürzebecher et al., J. Med. Chem., 40, 3091-3099 (1997)).
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 695.93, ALogP 2.77, HBA 7, HBD 6, PSA 186.58, QED 0.11
Compound (SMILES): CC(=O)N1CCC(CCC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(C(=N)N)cc2)CC1
InChIKey: QCJKXYYLKAMQSD-JHOUSYSJSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition Assay: The inhibitory effect for the individual enzymes was determined in analogy to a previously disclosed method (Stürzebecher et al., J. Med. Chem., 40, 3091-3099 (1997)).
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 695.93, ALogP 2.77, HBA 7, HBD 6, PSA 186.58, QED 0.11
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCC2CCNCC2)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: ZTJVQQCXGUIYTL-XZWHSSHBSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition Assay: The inhibitory effect for the individual enzymes was determined in analogy to a previously disclosed method (Stürzebecher et al., J. Med. Chem., 40, 3091-3099 (1997)).
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 639.87, ALogP 2.12, HBA 7, HBD 7, PSA 178.3, QED 0.11
Compound (SMILES): COCC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(C(=N)N)cc2)CC1
InChIKey: DTIUMOLBWQXRPH-AJQTZOPKSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition Assay: The inhibitory effect for the individual enzymes was determined in analogy to a previously disclosed method (Stürzebecher et al., J. Med. Chem., 40, 3091-3099 (1997)).
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 711.93, ALogP 2, HBA 8, HBD 6, PSA 195.81, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCc2ccncc2)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: ZYKYKDNQGMXJQR-XZWHSSHBSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition Assay: The inhibitory effect for the individual enzymes was determined in analogy to a previously disclosed method (Stürzebecher et al., J. Med. Chem., 40, 3091-3099 (1997)).
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 633.82, ALogP 2.37, HBA 7, HBD 6, PSA 179.16, QED 0.1
Compound (SMILES): CN(C)C(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(C(=N)N)cc2)CC1
InChIKey: WYOJURVOHOBMRY-AJQTZOPKSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition Assay: Inhibition of human t-PA was determined by the method described in [0092]-[0098] using recombinant human tissue-type plasminogen activator (Actilyse®) from Boehringer Ingelheim at 290 U/mL and Mes-d-Cha-Gly-Arg-pNA (Pefachrome tPA) at 4 mM, 2 mM, and 1 mM as substrate; results are reported as Ki values (nanomolar).
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 710.95, ALogP 2.51, HBA 7, HBD 6, PSA 189.82, QED 0.11
Compound (SMILES): CNC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(C(=N)N)cc2)CC1
InChIKey: OGCGKERBEQPTBU-IOWSJCHKSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition Assay: The inhibitory effect for the individual enzymes was determined in analogy to a previously disclosed method (Stürzebecher et al., J. Med. Chem., 40, 3091-3099 (1997)).
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 696.92, ALogP 2.17, HBA 7, HBD 7, PSA 198.61, QED 0.1
Compound (SMILES): CCCC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(C(=N)N)cc2)CC1
InChIKey: GWZGMZVWURNLOZ-JHOUSYSJSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition Assay: Inhibition of human t-PA was determined by the method described in [0092]-[0098] using recombinant human tissue-type plasminogen activator (Actilyse®) from Boehringer Ingelheim at 290 U/mL and Mes-d-Cha-Gly-Arg-pNA (Pefachrome tPA) at 4 mM, 2 mM, and 1 mM as substrate; results are reported as Ki values (nanomolar).
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 709.96, ALogP 3.16, HBA 7, HBD 6, PSA 186.58, QED 0.1
Compound (SMILES): COC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(C(=N)N)cc2)CC1
InChIKey: ZTXALZIIFRKUGE-IOWSJCHKSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition Assay: Inhibition of human t-PA was determined by the method described in [0092]-[0098] using recombinant human tissue-type plasminogen activator (Actilyse®) from Boehringer Ingelheim at 290 U/mL and Mes-d-Cha-Gly-Arg-pNA (Pefachrome tPA) at 4 mM, 2 mM, and 1 mM as substrate; results are reported as Ki values (nanomolar).
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 697.9, ALogP 2.6, HBA 8, HBD 6, PSA 195.81, QED 0.11
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCCc2cc[n+]([O-])cc2)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: BVZHCUOVJATBQP-IOWSJCHKSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition Assay: The inhibitory effect for the individual enzymes was determined in analogy to a previously disclosed method (Stürzebecher et al., J. Med. Chem., 40, 3091-3099 (1997)).
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 663.85, ALogP 2, HBA 7, HBD 6, PSA 193.21, QED 0.06
Compound (SMILES): CC(C)C(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(C(=N)N)cc2)CC1
InChIKey: RRYHCECMCWJEIU-JHOUSYSJSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition Assay: The inhibitory effect for the individual enzymes was determined in analogy to a previously disclosed method (Stürzebecher et al., J. Med. Chem., 40, 3091-3099 (1997)).
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 709.96, ALogP 3.01, HBA 7, HBD 6, PSA 186.58, QED 0.11
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCCc2ccccc2)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: MCDKKKIUEGNSPK-AJQTZOPKSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition Assay: Inhibition of human t-PA was determined by the method described in [0092]-[0098] using recombinant human tissue-type plasminogen activator (Actilyse®) from Boehringer Ingelheim at 290 U/mL and Mes-d-Cha-Gly-Arg-pNA (Pefachrome tPA) at 4 mM, 2 mM, and 1 mM as substrate; results are reported as Ki values (nanomolar).
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 646.86, ALogP 3.36, HBA 6, HBD 6, PSA 166.27, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@H](NS(=O)(=O)Cc2ccccc2)c2ccccc2)cc1
InChIKey: BQJXMSPBOZFQJJ-URLMMPGGSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition Assay: The inhibitory effect for the individual enzymes was determined in analogy to a previously disclosed method (Stürzebecher et al., J. Med. Chem., 40, 3091-3099 (1997)).
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 604.78, ALogP 2.71, HBA 6, HBD 6, PSA 166.27, QED 0.12
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCc2cc[n+]([O-])cc2)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: DXGZDORACWBTJS-XZWHSSHBSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition Assay: The inhibitory effect for the individual enzymes was determined in analogy to a previously disclosed method (Stürzebecher et al., J. Med. Chem., 40, 3091-3099 (1997)).
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 649.82, ALogP 1.61, HBA 7, HBD 6, PSA 193.21, QED 0.06
Compound (SMILES): COC(=O)N1CCC(CCC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(C(=N)N)cc2)CC1
InChIKey: BJSIWIFJSRFHPS-AJQTZOPKSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition Assay: Inhibition of human t-PA was determined by the method described in [0092]-[0098] using recombinant human tissue-type plasminogen activator (Actilyse®) from Boehringer Ingelheim at 290 U/mL and Mes-d-Cha-Gly-Arg-pNA (Pefachrome tPA) at 4 mM, 2 mM, and 1 mM as substrate; results are reported as Ki values (nanomolar).
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 711.93, ALogP 2.99, HBA 8, HBD 6, PSA 195.81, QED 0.11
Compound (SMILES): COC(=O)c1cccc(CS(=O)(=O)N[C@H](CCCc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(C(=N)N)cc2)c1
InChIKey: JPGNXUNXIAMWMQ-JHOUSYSJSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition Assay: The inhibitory effect for the individual enzymes was determined in analogy to a previously disclosed method (Stürzebecher et al., J. Med. Chem., 40, 3091-3099 (1997)).
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 704.89, ALogP 3.15, HBA 8, HBD 6, PSA 192.57, QED 0.07
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCCc2ccncc2)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: VNKFZBCCJJVXJG-IOWSJCHKSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition Assay: Inhibition of human t-PA was determined by the method described in [0092]-[0098] using recombinant human tissue-type plasminogen activator (Actilyse®) from Boehringer Ingelheim at 290 U/mL and Mes-d-Cha-Gly-Arg-pNA (Pefachrome tPA) at 4 mM, 2 mM, and 1 mM as substrate; results are reported as Ki values (nanomolar).
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 647.85, ALogP 2.76, HBA 7, HBD 6, PSA 179.16, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCCn2cnnn2)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: RUUQARAMINJWGP-RRPNLBNLSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition Assay: The inhibitory effect for the individual enzymes was determined in analogy to a previously disclosed method (Stürzebecher et al., J. Med. Chem., 40, 3091-3099 (1997)).
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 638.8, ALogP 0.81, HBA 10, HBD 6, PSA 209.87, QED 0.09
Compound (SMILES): CN(C)Cc1ccc2nc(C(=O)c3ccnc(-c4cncc5ccccc45)c3)[nH]c2c1
InChIKey: VLICGMIYFAGXFE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q0GMK6
Assay: Enzymatic Activity Assay: A 384-well microtiter Lance TR-FRET (time-resolved-fluorescence energy transfer) endpoint assay was used for CDK4/cyclin D1 kinase activity measurements.
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 407.48, ALogP 4.47, HBA 5, HBD 1, PSA 74.77, QED 0.44
Compound (SMILES): CN1CCN(Cc2ccc3nc(C(=O)c4ccnc(-c5cncc6ccccc56)c4)[nH]c3c2)CC1
InChIKey: ALOWRTMFJGVUFD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q0GMK6
Assay: Enzymatic Activity Assay: A 384-well microtiter Lance TR-FRET (time-resolved-fluorescence energy transfer) endpoint assay was used for CDK4/cyclin D1 kinase activity measurements.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 462.56, ALogP 4.15, HBA 6, HBD 1, PSA 78.01, QED 0.4
Compound (SMILES): O=C(c1ccnc(-c2cncc3ccccc23)c1)c1nc2ccc(OCC(O)CO)cc2[nH]1
InChIKey: JGCVUYFJASRLET-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q0GMK6
Assay: Enzymatic Activity Assay: A 384-well microtiter Lance TR-FRET (time-resolved-fluorescence energy transfer) endpoint assay was used for CDK4/cyclin D1 kinase activity measurements.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 440.46, ALogP 3.14, HBA 7, HBD 3, PSA 121.22, QED 0.33
Compound (SMILES): CN1CCC(NC(=O)c2ccc3nc(C(=O)c4ccnc(-c5cncc6ccccc56)c4)[nH]c3c2)CC1
InChIKey: CUWJNDQSCHRSLF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q0GMK6
Assay: Enzymatic Activity Assay: A 384-well microtiter Lance TR-FRET (time-resolved-fluorescence energy transfer) endpoint assay was used for CDK4/cyclin D1 kinase activity measurements.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 490.57, ALogP 4.23, HBA 6, HBD 2, PSA 103.87, QED 0.36
Compound (SMILES): COc1ccc(F)c(F)c1-c1cc(C(=O)c2nc3ccc(N4CCC(N(C)C)CC4)cc3[nH]2)ccn1
InChIKey: QFPALJFKLKEVNR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q0GMK6
Assay: Enzymatic Activity Assay: A 384-well microtiter Lance TR-FRET (time-resolved-fluorescence energy transfer) endpoint assay was used for CDK4/cyclin D1 kinase activity measurements.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 491.54, ALogP 4.67, HBA 6, HBD 1, PSA 74.35, QED 0.4
Compound (SMILES): CN(C)C1CCN(c2ccc3[nH]c(C(=O)c4ccc(C#N)c(-c5cncc6[nH]ccc56)c4)nc3n2)CC1
InChIKey: UBZILCZVFAKCSH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q0GMK6
Assay: Enzymatic Activity Assay: A 384-well microtiter Lance TR-FRET (time-resolved-fluorescence energy transfer) endpoint assay was used for CDK4/cyclin D1 kinase activity measurements.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 490.57, ALogP 4.13, HBA 7, HBD 2, PSA 117.59, QED 0.36
Compound (SMILES): O=C(c1ccnc(-c2cncc3ccccc23)c1)c1nc2nc(N3CCCNCC3)ccc2[nH]1
InChIKey: ZORNFEJUOXUUQB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q0GMK6
Assay: Enzymatic Activity Assay: A 384-well microtiter Lance TR-FRET (time-resolved-fluorescence energy transfer) endpoint assay was used for CDK4/cyclin D1 kinase activity measurements.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 449.52, ALogP 3.6, HBA 7, HBD 2, PSA 99.69, QED 0.4
Compound (SMILES): O=C(c1ccnc(-c2cncc3ccccc23)c1)c1nc2nc(N3CCNCC3)ccc2[nH]1
InChIKey: WPTQTLKVJWJUIC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q0GMK6
Assay: Enzymatic Activity Assay: A 384-well microtiter Lance TR-FRET (time-resolved-fluorescence energy transfer) endpoint assay was used for CDK4/cyclin D1 kinase activity measurements.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 435.49, ALogP 3.21, HBA 7, HBD 2, PSA 99.69, QED 0.42
Compound (SMILES): Cc1n[nH]c(C)c1-c1cc(C(=O)c2nc3nc(N4CCC(N(C)C)CC4)ccc3[nH]2)ccn1
InChIKey: MGKFAGTZWMNNBL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q0GMK6
Assay: Enzymatic Activity Assay: A 384-well microtiter Lance TR-FRET (time-resolved-fluorescence energy transfer) endpoint assay was used for CDK4/cyclin D1 kinase activity measurements.
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 444.54, ALogP 3.12, HBA 7, HBD 2, PSA 106.69, QED 0.46
Compound (SMILES): Cc1n[nH]c(C)c1-c1cc(C(=O)c2nc3nc(N4CCNCC4)ccc3[nH]2)ccn1
InChIKey: VZYUNJILORXRQM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q0GMK6
Assay: Enzymatic Activity Assay: A 384-well microtiter Lance TR-FRET (time-resolved-fluorescence energy transfer) endpoint assay was used for CDK4/cyclin D1 kinase activity measurements.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 402.46, ALogP 2, HBA 7, HBD 3, PSA 115.48, QED 0.45
Compound (SMILES): Cc1n[nH]c(C)c1-c1cc(C(=O)c2nc3nc(N4CCCNCC4)ccc3[nH]2)ccn1
InChIKey: NUQHOJXVFHOPQP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q0GMK6
Assay: Enzymatic Activity Assay: A 384-well microtiter Lance TR-FRET (time-resolved-fluorescence energy transfer) endpoint assay was used for CDK4/cyclin D1 kinase activity measurements.
Measurement: IC50 = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 416.49, ALogP 2.39, HBA 7, HBD 3, PSA 115.48, QED 0.44
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc3nc[nH]c3c2)CC1
InChIKey: FYXZULGBJNUHSL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q0GMK6
Assay: Enzymatic Activity Assay: A 384-well microtiter Lance TR-FRET (time-resolved-fluorescence energy transfer) endpoint assay was used for CDK4/cyclin D1 kinase activity measurements.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 330.39, ALogP 2.26, HBA 4, HBD 1, PSA 78.53, QED 0.87
Compound (SMILES): O=C(c1ccnc(-c2cncc3ccccc23)c1)c1nc2ccc(S(=O)(=O)N3CCNCC3)cc2[nH]1
InChIKey: QEJMSQXNOLMRQP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q0GMK6
Assay: Enzymatic Activity Assay: A 384-well microtiter Lance TR-FRET (time-resolved-fluorescence energy transfer) endpoint assay was used for CDK4/cyclin D1 kinase activity measurements.
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 498.57, ALogP 3, HBA 7, HBD 2, PSA 120.94, QED 0.36
Compound (SMILES): Cc1nn(C)c(C)c1-c1cc(C(=O)c2nc3nc(N4CCNCC4)ccc3[nH]2)ccc1C#N
InChIKey: XGCQSXXDPHVKNA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q0GMK6
Assay: Enzymatic Activity Assay: A 384-well microtiter Lance TR-FRET (time-resolved-fluorescence energy transfer) endpoint assay was used for CDK4/cyclin D1 kinase activity measurements.
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 440.51, ALogP 2.49, HBA 8, HBD 2, PSA 115.52, QED 0.47
Compound (SMILES): COc1ccc(F)c(F)c1-c1cccc(C(=O)c2nc3nc(N4CCC(N(C)C)CC4)ccc3[nH]2)c1
InChIKey: AUFCGOPELDKYRB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q0GMK6
Assay: Enzymatic Activity Assay: A 384-well microtiter Lance TR-FRET (time-resolved-fluorescence energy transfer) endpoint assay was used for CDK4/cyclin D1 kinase activity measurements.
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 491.54, ALogP 4.67, HBA 6, HBD 1, PSA 74.35, QED 0.4
Compound (SMILES): N#Cc1ccc(C(=O)c2nc3nc(N4CCNCC4)ccc3[nH]2)cc1-c1cncc2ccccc12
InChIKey: RSAQLGNUSSDKPJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q0GMK6
Assay: Enzymatic Activity Assay: A 384-well microtiter Lance TR-FRET (time-resolved-fluorescence energy transfer) endpoint assay was used for CDK4/cyclin D1 kinase activity measurements.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 459.51, ALogP 3.69, HBA 7, HBD 2, PSA 110.59, QED 0.39
Compound (SMILES): O=C(Nc1ccccc1)c1cc(Oc2cccnc2)ccn1
InChIKey: CAGCUYYFOBKZDY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Cell Based Assay: mGluR5 activity was determined in a cell-based assay.
Measurement: IC50 = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 291.31, ALogP 3.52, HBA 4, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1cc(Oc2cccnc2)ccn1
InChIKey: BLIMSXQCXUBYGP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: mGluR5 activity was determined in a cell-based assay.
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 325.75, ALogP 4.17, HBA 4, HBD 1, PSA 64.11, QED 0.78
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1cc(Oc2cccnc2)ccn1
InChIKey: ZSHUPSXNHQRIED-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Cell Based Assay: mGluR5 activity was determined in a cell-based assay.
Measurement: IC50 = 4860 nM (pChEMBL 5.309999942779541)
Descriptors: MW 359.31, ALogP 4.54, HBA 4, HBD 1, PSA 64.11, QED 0.74
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)c1cc(Oc2cccnc2)ccn1
InChIKey: AEMJUMFZXXIPGK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Cell Based Assay: mGluR5 activity was determined in a cell-based assay.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.29, ALogP 3.8, HBA 4, HBD 1, PSA 64.11, QED 0.79
Compound (SMILES): Cn1ccc(NC(=O)c2cc(Oc3cccnc3)ccn2)n1
InChIKey: MNHWITHSQNVYKJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Cell Based Assay: mGluR5 activity was determined in a cell-based assay.
Measurement: IC50 = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 295.3, ALogP 2.25, HBA 6, HBD 1, PSA 81.93, QED 0.8
Compound (SMILES): O=C(Nc1cccc(F)c1)c1cc(Oc2cccnc2)ccn1
InChIKey: WKNPJGNQKSCDJU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Cell Based Assay: mGluR5 activity was determined in a cell-based assay.
Measurement: IC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 309.3, ALogP 3.66, HBA 4, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): Cc1cccc(NC(=O)c2cc(Oc3cccnc3)ccn2)n1
InChIKey: KISALPOEJHTASD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Cell Based Assay: mGluR5 activity was determined in a cell-based assay.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 306.33, ALogP 3.22, HBA 5, HBD 1, PSA 77, QED 0.8
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1cc(Oc2cccnc2)ccn1
InChIKey: TWKPBLCHUHLRGB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Cell Based Assay: mGluR5 activity was determined in a cell-based assay.
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 310.29, ALogP 3.06, HBA 5, HBD 1, PSA 77, QED 0.8