lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNc1ncc2cc(-c3ccc(-n4cncc(C)c4=O)cc3Cl)c(=O)n(CCCN)c2n1
InChIKey: MXAFELNVBLICAW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant N-terminal 6-His-tagged PAK1 kinase domain (249 to 545 residues) expressed in Escherichia coli BL21(DE3) assessed as phosphorylation of coumarin labeled FRET peptide substrate at Ser/Thr19 preincubated for 10 mins followed by ATP addition measured after 60 mins by Z'-LYTE assay
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 451.92, ALogP 2.36, HBA 9, HBD 2, PSA 120.72, QED 0.46
Compound (SMILES): CCn1c(=O)c(-c2ccc(-n3cccc(C)c3=O)cc2Cl)cc2cnc(NC)nc21
InChIKey: NCHCHMGQMPWJRZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant N-terminal 6-His-tagged PAK1 kinase domain (249 to 545 residues) expressed in Escherichia coli BL21(DE3) assessed as phosphorylation of coumarin labeled FRET peptide substrate at Ser/Thr19 preincubated for 10 mins followed by ATP addition measured after 60 mins by Z'-LYTE assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 421.89, ALogP 3.63, HBA 7, HBD 1, PSA 81.81, QED 0.54
Compound (SMILES): CCn1c(=O)c(-c2ccc(-n3cccc(C)c3=O)cc2Cl)cc2cnc(NC3COC3)nc21
InChIKey: YJZIVGDUWQTSQX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant N-terminal 6-His-tagged PAK1 kinase domain (249 to 545 residues) expressed in Escherichia coli BL21(DE3) assessed as phosphorylation of coumarin labeled FRET peptide substrate at Ser/Thr19 preincubated for 10 mins followed by ATP addition measured after 60 mins by Z'-LYTE assay
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 463.93, ALogP 3.4, HBA 8, HBD 1, PSA 91.04, QED 0.49
Compound (SMILES): CNc1ncc2cc(-c3ccc(-n4cccc(C)c4=O)cc3Cl)c(=O)n(CCO)c2n1
InChIKey: CTHCTGQFKJADML-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant N-terminal 6-His-tagged PAK1 kinase domain (249 to 545 residues) expressed in Escherichia coli BL21(DE3) assessed as phosphorylation of coumarin labeled FRET peptide substrate at Ser/Thr19 preincubated for 10 mins followed by ATP addition measured after 60 mins by Z'-LYTE assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 437.89, ALogP 2.61, HBA 8, HBD 2, PSA 102.04, QED 0.5
Compound (SMILES): CNc1ncc2cc(-c3ccc(-n4cccc(C)c4=O)cc3Cl)c(=O)n(CCOC)c2n1
InChIKey: UMEIGUHCOYWUSH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant N-terminal 6-His-tagged PAK1 kinase domain (249 to 545 residues) expressed in Escherichia coli BL21(DE3) assessed as phosphorylation of coumarin labeled FRET peptide substrate at Ser/Thr19 preincubated for 10 mins followed by ATP addition measured after 60 mins by Z'-LYTE assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 451.91, ALogP 3.26, HBA 8, HBD 1, PSA 91.04, QED 0.48
Compound (SMILES): COCCn1c(=O)c(-c2ccc(-n3cccc(C)c3=O)cc2Cl)cc2cnc(NC3COC3)nc21
InChIKey: MXFNRZNGPALJHJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant N-terminal 6-His-tagged PAK1 kinase domain (249 to 545 residues) expressed in Escherichia coli BL21(DE3) assessed as phosphorylation of coumarin labeled FRET peptide substrate at Ser/Thr19 preincubated for 10 mins followed by ATP addition measured after 60 mins by Z'-LYTE assay
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 493.95, ALogP 3.03, HBA 9, HBD 1, PSA 100.27, QED 0.42
Compound (SMILES): CNc1ncc2cc(-c3ccc(-n4cccc(C)c4=O)cc3Cl)c(=O)n(CC(F)(F)CN)c2n1
InChIKey: BMPPDFZFSRZMRS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant N-terminal 6-His-tagged PAK1 kinase domain (249 to 545 residues) expressed in Escherichia coli BL21(DE3) assessed as phosphorylation of coumarin labeled FRET peptide substrate at Ser/Thr19 preincubated for 10 mins followed by ATP addition measured after 60 mins by Z'-LYTE assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 486.91, ALogP 3.21, HBA 8, HBD 2, PSA 107.83, QED 0.43
Compound (SMILES): CNc1ncc2cc(-c3ccc(-n4cccc(C)c4=O)cc3Cl)c(=O)n(CC3CCNCC3(F)F)c2n1
InChIKey: SFNRLFDMFWZHTP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant N-terminal 6-His-tagged PAK1 kinase domain (249 to 545 residues) expressed in Escherichia coli BL21(DE3) assessed as phosphorylation of coumarin labeled FRET peptide substrate at Ser/Thr19 preincubated for 10 mins followed by ATP addition measured after 60 mins by Z'-LYTE assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 526.98, ALogP 3.86, HBA 8, HBD 2, PSA 93.84, QED 0.41
Compound (SMILES): CNc1ncc2cc(-c3ccc(-n4cccc(C)c4=O)cc3Cl)c(=O)n(CCOC3CN(C)C3)c2n1
InChIKey: KZHMCSYYLVKDCX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant N-terminal 6-His-tagged PAK1 kinase domain (249 to 545 residues) expressed in Escherichia coli BL21(DE3) assessed as phosphorylation of coumarin labeled FRET peptide substrate at Ser/Thr19 preincubated for 10 mins followed by ATP addition measured after 60 mins by Z'-LYTE assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 506.99, ALogP 2.94, HBA 9, HBD 1, PSA 94.28, QED 0.41
Compound (SMILES): CNc1ncc2cc(-c3ccc(-n4cccc(C)c4=O)cc3Cl)c(=O)n(CCC3(F)CN(C)C3)c2n1
InChIKey: KHDMDYBLHAGOQS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant N-terminal 6-His-tagged PAK1 kinase domain (249 to 545 residues) expressed in Escherichia coli BL21(DE3) assessed as phosphorylation of coumarin labeled FRET peptide substrate at Ser/Thr19 preincubated for 10 mins followed by ATP addition measured after 60 mins by Z'-LYTE assay
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 508.99, ALogP 3.66, HBA 8, HBD 1, PSA 85.05, QED 0.43
Compound (SMILES): CCc1cccn(-c2ccc(-c3cc4cnc(NC)nc4n(C[C@H]4CNCCO4)c3=O)c(Cl)c2)c1=O
InChIKey: QGBBLDRMFCNXMM-LJQANCHMSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant N-terminal 6-His-tagged PAK1 kinase domain (249 to 545 residues) expressed in Escherichia coli BL21(DE3) assessed as phosphorylation of coumarin labeled FRET peptide substrate at Ser/Thr19 preincubated for 10 mins followed by ATP addition measured after 60 mins by Z'-LYTE assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 506.99, ALogP 2.86, HBA 9, HBD 2, PSA 103.07, QED 0.41
Compound (SMILES): Cc1nccn(-c2ccc(-c3cc4cnc(NC5COC5)nc4n(CC4CCNCC4(F)F)c3=O)c(Cl)c2)c1=O
InChIKey: SNHDCUDTVCJVGD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant N-terminal 6-His-tagged PAK1 kinase domain (249 to 545 residues) expressed in Escherichia coli BL21(DE3) assessed as phosphorylation of coumarin labeled FRET peptide substrate at Ser/Thr19 preincubated for 10 mins followed by ATP addition measured after 60 mins by Z'-LYTE assay
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 570, ALogP 3.02, HBA 10, HBD 2, PSA 115.96, QED 0.36
Compound (SMILES): CNc1ncc2cc(-c3ccc(-n4cncc(C)c4=O)cc3Cl)c(=O)n(CCOC)c2n1
InChIKey: RAJHPNYKXCHTBA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant N-terminal 6-His-tagged PAK1 kinase domain (249 to 545 residues) expressed in Escherichia coli BL21(DE3) assessed as phosphorylation of coumarin labeled FRET peptide substrate at Ser/Thr19 preincubated for 10 mins followed by ATP addition measured after 60 mins by Z'-LYTE assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 452.9, ALogP 2.65, HBA 9, HBD 1, PSA 103.93, QED 0.48
Compound (SMILES): Cc1cncc(-c2ccc(-c3cc4cncnc4n(C[C@H]4CC[C@H](N)CC4)c3=O)c(Cl)c2)n1
InChIKey: GEEQAZJUJDNBFD-RUCARUNLSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant N-terminal 6-His-tagged PAK1 kinase domain (249 to 545 residues) expressed in Escherichia coli BL21(DE3) assessed as phosphorylation of coumarin labeled FRET peptide substrate at Ser/Thr19 preincubated for 10 mins followed by ATP addition measured after 60 mins by Z'-LYTE assay
Measurement: Ki = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 460.97, ALogP 4.39, HBA 7, HBD 1, PSA 99.58, QED 0.48
Compound (SMILES): CNc1ncc2cc(-c3ccc(-n4cccc(C)c4=O)cc3C3CC3)c(=O)n(C[C@@H]3CNCCO3)c2n1
InChIKey: ZTPYVALNBJUYHG-NRFANRHFSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant N-terminal 6-His-tagged PAK1 kinase domain (249 to 545 residues) expressed in Escherichia coli BL21(DE3) assessed as phosphorylation of coumarin labeled FRET peptide substrate at Ser/Thr19 preincubated for 10 mins followed by ATP addition measured after 60 mins by Z'-LYTE assay
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 498.59, ALogP 2.83, HBA 9, HBD 2, PSA 103.07, QED 0.42
Compound (SMILES): CNc1ncc2cc(-c3ccc(-n4ccc(C)cc4=O)cc3Cl)c(=O)n(C[C@H]3CNCCO3)c2n1
InChIKey: HBHSIBFSZDHHSC-GOSISDBHSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant N-terminal 6-His-tagged PAK1 kinase domain (249 to 545 residues) expressed in Escherichia coli BL21(DE3) assessed as phosphorylation of coumarin labeled FRET peptide substrate at Ser/Thr19 preincubated for 10 mins followed by ATP addition measured after 60 mins by Z'-LYTE assay
Measurement: Ki = 943 nM (pChEMBL 6.03000020980835)
Descriptors: MW 492.97, ALogP 2.6, HBA 9, HBD 2, PSA 103.07, QED 0.44
Compound (SMILES): O=c1[nH]c2[nH]c(=S)[nH]c(=O)c2[nH]1
InChIKey: JDAXHCJXSLHZAG-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Binding affinity to recombinant GST-tagged human BRPF1 expressed in Escherichia coli BL21 (DE3) after 1 hr by qPCR-based BromoScan assay
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 184.18, ALogP -0.4, HBA 3, HBD 4, PSA 97.3, QED 0.42
Compound (SMILES): CN1C(=O)CNc2ccccc21
InChIKey: JFWAVAHCZRTHLM-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Binding affinity to recombinant GST-tagged human BRPF1 expressed in Escherichia coli BL21 (DE3) after 1 hr by qPCR-based BromoScan assay
Measurement: Kd = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 162.19, ALogP 1.07, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): C[C@@H]1Nc2ccccc2NC1=O
InChIKey: BEAJCHFCYQOFGS-LURJTMIESA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Binding affinity to recombinant GST-tagged human BRPF1 expressed in Escherichia coli BL21 (DE3) after 1 hr by qPCR-based BromoScan assay
Measurement: Kd = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 162.19, ALogP 1.44, HBA 2, HBD 2, PSA 41.13, QED 0.61
Compound (SMILES): CC(=O)c1c[nH]c2c(C)cccc12
InChIKey: LJRVPYJAWOKMGL-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Binding affinity to recombinant GST-tagged human BRPF1 expressed in Escherichia coli BL21 (DE3) after 1 hr by qPCR-based BromoScan assay
Measurement: Kd = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 173.21, ALogP 2.68, HBA 1, HBD 1, PSA 32.86, QED 0.66
Compound (SMILES): CCOC(=O)Nc1cc(-c2ccc(C)cc2NS(C)(=O)=O)nn2c(C)nnc12
InChIKey: YTAOJQPFFKZZRM-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Binding affinity to recombinant GST-tagged human BRPF1 expressed in Escherichia coli BL21 (DE3) after 1 hr by qPCR-based BromoScan assay
Measurement: Kd = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 404.45, ALogP 2.35, HBA 8, HBD 2, PSA 127.58, QED 0.67
Compound (SMILES): Cc1ccc(N)cc1-c1ccccc1Cl
InChIKey: QLKVQWRDOWGQQP-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human recombinant Lp-PLA2 using 2-thio-PAF as substrate after 20 mins by CPM-based fluorescence assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 217.7, ALogP 3.9, HBA 1, HBD 1, PSA 26.02, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)N2CC=CC2)cc1-c1ccccc1Cl
InChIKey: ZRFFQNUCWAFOSS-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human recombinant Lp-PLA2 using 2-thio-PAF as substrate after 20 mins by CPM-based fluorescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 297.79, ALogP 4.33, HBA 1, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): Cc1ccccc1-c1cc(C(=O)N2CC=CC2)ccc1C
InChIKey: NIOIWNZLGVRPNS-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human recombinant Lp-PLA2 using 2-thio-PAF as substrate after 20 mins by CPM-based fluorescence assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 277.37, ALogP 3.98, HBA 1, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): Cc1ccccc1-c1cc(C(=O)N2CCCC2)ccc1C
InChIKey: IRLRTWLUCRSODY-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human recombinant Lp-PLA2 using 2-thio-PAF as substrate after 20 mins by CPM-based fluorescence assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 279.38, ALogP 4.21, HBA 1, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): Cc1ccccc1-c1cc(C(=O)c2nccs2)ccc1C
InChIKey: WEOQMVQEKRDUIM-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human recombinant Lp-PLA2 using 2-thio-PAF as substrate after 20 mins by CPM-based fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 293.39, ALogP 4.66, HBA 3, HBD 0, PSA 29.96, QED 0.66
Compound (SMILES): Cc1ccccc1-c1cc(Nc2nccs2)ccc1C
InChIKey: OZBQQKIXAODXQL-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human recombinant Lp-PLA2 using 2-thio-PAF as substrate after 20 mins by CPM-based fluorescence assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 280.4, ALogP 5.17, HBA 3, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): Cc1ccccc1-c1cc(Nc2nc(CCCO)cs2)ccc1C
InChIKey: KHYLEUBWCWVZDG-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human recombinant Lp-PLA2 using 2-thio-PAF as substrate after 20 mins by CPM-based fluorescence assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 338.48, ALogP 5.1, HBA 4, HBD 2, PSA 45.15, QED 0.66
Compound (SMILES): COC(CO)Cc1csc(Nc2ccc(C)c(-c3ccccc3C)c2)n1
InChIKey: PNRHXKOGGWGIRB-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human recombinant Lp-PLA2 using 2-thio-PAF as substrate after 20 mins by CPM-based fluorescence assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 368.5, ALogP 4.72, HBA 5, HBD 2, PSA 54.38, QED 0.63
Compound (SMILES): CC(C)CC(CC(=O)NC(Cc1ccsc1)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1cc(OC2CCNCC2)cc(OC2CCNCC2)c1
InChIKey: NPTRZQAOMHZECR-OQMYMAOZSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human CDK2/cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 755.99, ALogP 1.51, HBA 10, HBD 9, PSA 234.81, QED 0.05
Compound (SMILES): N#Cc1ccc(O[C@H]2CC[C@H](NS(=O)(=O)C(F)(F)F)CC2)cc1Cl
InChIKey: AMFHXCAGSKYZAM-XYPYZODXSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at PR (unknown origin)
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 382.79, ALogP 3.34, HBA 4, HBD 1, PSA 79.19, QED 0.87
Compound (SMILES): COc1cc(NS(=O)(=O)C(F)(F)F)cc(OC)c1Oc1ccc(C#N)c(Cl)c1
InChIKey: LUIIPCXBEHYHFN-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at PR (unknown origin)
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 436.8, ALogP 4.28, HBA 6, HBD 1, PSA 97.65, QED 0.73
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@H](Oc2ccc(C#N)c(Cl)c2)CC1
InChIKey: JNVZVWKNRMMCCX-HAQNSBGRSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at PR (unknown origin)
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 328.82, ALogP 2.45, HBA 4, HBD 1, PSA 79.19, QED 0.92
Compound (SMILES): COc1cc(NS(C)(=O)=O)cc(OC)c1Oc1ccc(C#N)c(Cl)c1
InChIKey: ALBDCSZUIZWSIO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at PR (unknown origin)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 382.83, ALogP 3.39, HBA 6, HBD 1, PSA 97.65, QED 0.82
Compound (SMILES): Cn1c(-c2cccc(N3CCc4sc(C(=O)N5CCCC5)cc4C3)c2)nc2ccccc21
InChIKey: JJXURMGKHDVKHJ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells incubated for 3 hrs by fluorescence competitive displacement assay
Measurement: IC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 442.59, ALogP 5.1, HBA 5, HBD 0, PSA 41.37, QED 0.44
Compound (SMILES): Cn1c(-c2cccc(N3CCc4sc(C(=O)N5CCOCC5)cc4C3)c2)nc2ccccc21
InChIKey: YOAUQBAZKJOQJF-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells incubated for 3 hrs by fluorescence competitive displacement assay
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 458.59, ALogP 4.34, HBA 6, HBD 0, PSA 50.6, QED 0.46
Compound (SMILES): Cn1c(-c2cc(N3CCc4sc(C(=O)N5CCCC5)cc4C3)ccc2Cl)nc2ccccc21
InChIKey: NWPSUTCRLHEOKU-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells incubated for 3 hrs by fluorescence competitive displacement assay
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 477.03, ALogP 5.75, HBA 5, HBD 0, PSA 41.37, QED 0.38
Compound (SMILES): Cn1c(-c2cc(N3CCc4sc(C(=O)N5CCOCC5)cc4C3)ccc2Cl)nc2ccccc21
InChIKey: RNWIOHREDZTTIV-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells incubated for 3 hrs by fluorescence competitive displacement assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 493.03, ALogP 4.99, HBA 6, HBD 0, PSA 50.6, QED 0.4
Compound (SMILES): Cn1c(-c2cc(N3CCc4sc(C(=O)N5CCC(O)CC5)cc4C3)ccc2Cl)nc2ccccc21
InChIKey: XEAJQRWZHAWYBL-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells incubated for 3 hrs by fluorescence competitive displacement assay
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 507.06, ALogP 5.11, HBA 6, HBD 1, PSA 61.6, QED 0.42
Compound (SMILES): CN1CCN(C(=O)c2cc3c(s2)CCN(c2ccc(Cl)c(-c4nc5ccccc5n4C)c2)C3)CC1
InChIKey: FMPVKBVJYLSHDT-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells incubated for 3 hrs by fluorescence competitive displacement assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 506.08, ALogP 4.91, HBA 6, HBD 0, PSA 44.61, QED 0.4
Compound (SMILES): Cn1c(-c2cc(N3CCc4sc(C(=O)N5CCN(S(C)(=O)=O)CC5)cc4C3)ccc2Cl)nc2ccccc21
InChIKey: VYZGTTPOSXHSKJ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells incubated for 3 hrs by fluorescence competitive displacement assay
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 570.14, ALogP 4.24, HBA 7, HBD 0, PSA 78.75, QED 0.37
Compound (SMILES): Cn1c(-c2cc(N3CCc4sc(C(=O)N5CCN(c6ncccn6)CC5)cc4C3)ccc2Cl)nc2ccccc21
InChIKey: QCVBGUMHHARGJQ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells incubated for 3 hrs by fluorescence competitive displacement assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 570.12, ALogP 5.27, HBA 8, HBD 0, PSA 70.39, QED 0.29
Compound (SMILES): Cn1c(-c2cc(N3CCc4sc(C(=O)N5CCN(c6ccc(Cl)c(Cl)c6)CC5)cc4C3)ccc2Cl)nc2ccccc21
InChIKey: FYRPXOUPLPSIOT-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells incubated for 3 hrs by fluorescence competitive displacement assay
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 637.04, ALogP 7.79, HBA 6, HBD 0, PSA 44.61, QED 0.2
Compound (SMILES): Cn1c(-c2cc(N3CCc4sc(C(=O)Nc5cccnc5)cc4C3)ccc2Cl)nc2ccccc21
InChIKey: SCGNCABRINRVFS-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells incubated for 3 hrs by fluorescence competitive displacement assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 500.03, ALogP 6.17, HBA 6, HBD 1, PSA 63.05, QED 0.32
Compound (SMILES): CC(C)c1ccc(-c2cc(C(=O)O)c3cc(Br)ccc3n2)cc1
InChIKey: FAFVYBXTAZBAII-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminally truncated human DHODH (Met30 to Arg396 residues) expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate preincubated for 5 mins followed by substrate addition measured every 30 secs for 6 mins by DCIP-based spectrophotometric assay
Measurement: IC50 = 136.2 nM (pChEMBL 6.869999885559082)
Descriptors: MW 370.25, ALogP 5.49, HBA 2, HBD 1, PSA 50.19, QED 0.66
Compound (SMILES): N#Cc1ccc(C(O)(C2CCC2)C(F)(F)F)c(Cl)c1Cl
InChIKey: GENUSWNRMPYPDK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of human androgen receptor expressed in African green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 324.13, ALogP 4.42, HBA 2, HBD 1, PSA 44.02, QED 0.88
Compound (SMILES): CC(C)CC(O)(c1ccc(C#N)c(Cl)c1Cl)C(F)(F)F
InChIKey: LJVQHXFKJRFYCH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of human androgen receptor expressed in African green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 326.14, ALogP 4.66, HBA 2, HBD 1, PSA 44.02, QED 0.88
Compound (SMILES): CC(C)(C)CC(O)(c1ccc(C#N)c(Cl)c1Cl)C(F)(F)F
InChIKey: NNQPFAJTPKOHMQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of human androgen receptor expressed in African green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 340.17, ALogP 5.05, HBA 2, HBD 1, PSA 44.02, QED 0.82
Compound (SMILES): Cc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc(C#N)c1Cl
InChIKey: RDHMXEBQSWJUPP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of human androgen receptor expressed in African green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 317.62, ALogP 3.83, HBA 2, HBD 1, PSA 44.02, QED 0.8
Compound (SMILES): CCC(O)(c1ccc(C#N)c(Cl)c1C)C(F)(F)F
InChIKey: QTDRVPQRKBGOSH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of human androgen receptor expressed in African green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 277.67, ALogP 3.68, HBA 2, HBD 1, PSA 44.02, QED 0.9
Compound (SMILES): Cc1c(C(O)(C(C)C)C(F)(F)F)ccc(C#N)c1Cl
InChIKey: FZNPJGVXODXCSQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of human androgen receptor expressed in African green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 291.7, ALogP 3.93, HBA 2, HBD 1, PSA 44.02, QED 0.9
Compound (SMILES): Cc1c(C(O)(C2CC2)C(F)(F)F)ccc(C#N)c1Cl
InChIKey: MTWNBQYBOJFXKC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of human androgen receptor expressed in African green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 289.68, ALogP 3.68, HBA 2, HBD 1, PSA 44.02, QED 0.9
Compound (SMILES): Cc1c(C(O)(C(C)(C)C)C(F)(F)F)ccc(C#N)c1Cl
InChIKey: XHZIRNWTNRDWDI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of human androgen receptor expressed in African green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 305.73, ALogP 4.32, HBA 2, HBD 1, PSA 44.02, QED 0.84
Compound (SMILES): Cc1c(C(O)(CC(C)(C)C)C(F)(F)F)ccc(C#N)c1Cl
InChIKey: SXTWECOWSIZHQC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of human androgen receptor expressed in African green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 319.75, ALogP 4.71, HBA 2, HBD 1, PSA 44.02, QED 0.86
Compound (SMILES): Cc1c(C(O)(C#CC(C)(C)C)C(F)(F)F)ccc(C#N)c1Cl
InChIKey: GDLPVXBXOGDBGJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of human androgen receptor expressed in African green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 329.75, ALogP 4.32, HBA 2, HBD 1, PSA 44.02, QED 0.78
Compound (SMILES): Cc1c(C(O)(C#CC2CC2)C(F)(F)F)ccc(C#N)c1Cl
InChIKey: VFRWEOOQPWKLNB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of human androgen receptor expressed in African green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 313.71, ALogP 3.68, HBA 2, HBD 1, PSA 44.02, QED 0.8
Compound (SMILES): N#Cc1ccc(C(O)(c2cocn2)C(F)(F)F)cc1C(F)(F)F
InChIKey: AUBZQPZCKXOXRO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of human androgen receptor expressed in African green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 336.19, ALogP 3.36, HBA 4, HBD 1, PSA 70.05, QED 0.85
Compound (SMILES): N#Cc1ccc(C(O)(c2ccco2)C(F)(F)F)cc1C(F)(F)F
InChIKey: HQFLSNGXZQJLHF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of human androgen receptor expressed in African green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 335.2, ALogP 3.97, HBA 3, HBD 1, PSA 57.16, QED 0.85
Compound (SMILES): N#Cc1ccc(C(O)(c2cscn2)C(F)(F)F)cc1C(F)(F)F
InChIKey: OHNKJJRAPKLCTE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of human androgen receptor expressed in African green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 352.26, ALogP 3.83, HBA 4, HBD 1, PSA 56.91, QED 0.84
Compound (SMILES): N#Cc1ccc(C(O)(c2nccs2)C(F)(F)F)cc1C(F)(F)F
InChIKey: WTCVPHOYLWSKPM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of human androgen receptor expressed in African green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 352.26, ALogP 3.83, HBA 4, HBD 1, PSA 56.91, QED 0.84
Compound (SMILES): N#Cc1ccc(C(O)(c2ccc(Cl)o2)C(F)(F)F)cc1C(F)(F)F
InChIKey: XAHQCHUAOLKYFG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of human androgen receptor expressed in African green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 369.65, ALogP 4.62, HBA 3, HBD 1, PSA 57.16, QED 0.79
Compound (SMILES): N#Cc1ccc(C(O)(c2ccc(Cl)s2)C(F)(F)F)cc1C(F)(F)F
InChIKey: OTVHRGVNSMPYPH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of human androgen receptor expressed in African green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 385.72, ALogP 5.09, HBA 3, HBD 1, PSA 44.02, QED 0.73
Compound (SMILES): Cc1c(C(O)(c2nccs2)C(F)(F)F)ccc(C#N)c1C(F)(F)F
InChIKey: GLGZYWKRRGQJNO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of human androgen receptor expressed in African green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 10.47 nM (pChEMBL 7.980000019073486)
Descriptors: MW 366.29, ALogP 4.14, HBA 4, HBD 1, PSA 56.91, QED 0.81
Compound (SMILES): Cc1c(C(O)(c2cscn2)C(F)(F)F)ccc(C#N)c1C(F)(F)F
InChIKey: RLTJXSXXZSNQFP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of human androgen receptor expressed in African green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 5.888 nM (pChEMBL 8.229999542236328)
Descriptors: MW 366.29, ALogP 4.14, HBA 4, HBD 1, PSA 56.91, QED 0.81
Compound (SMILES): Cc1c(C(O)(c2cocn2)C(F)(F)F)ccc(C#N)c1C(F)(F)F
InChIKey: YRLFPYJZKJJWEX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of human androgen receptor expressed in African green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 350.22, ALogP 3.67, HBA 4, HBD 1, PSA 70.05, QED 0.84
Compound (SMILES): Cc1c(C(O)(c2ccco2)C(F)(F)F)ccc(C#N)c1C(F)(F)F
InChIKey: BBMHFIQLGKNLOC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of human androgen receptor expressed in African green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 349.23, ALogP 4.28, HBA 3, HBD 1, PSA 57.16, QED 0.82
Compound (SMILES): Cc1c(C(O)(c2ccc(Cl)s2)C(F)(F)F)ccc(C#N)c1C(F)(F)F
InChIKey: LQDDQRCKRPYFEO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of human androgen receptor expressed in African green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 399.74, ALogP 5.4, HBA 3, HBD 1, PSA 44.02, QED 0.69
Compound (SMILES): Cc1c(C(O)(c2ccc(Cl)o2)C(F)(F)F)ccc(C#N)c1C(F)(F)F
InChIKey: ZJUSDVGVHLFVML-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of human androgen receptor expressed in African green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 2.884 nM (pChEMBL 8.539999961853027)
Descriptors: MW 383.68, ALogP 4.93, HBA 3, HBD 1, PSA 57.16, QED 0.75
Compound (SMILES): CCN(C(=O)CN)C1CN(/C(=N\C#N)Nc2ccc(Cl)c(Cl)c2)N=C1c1ccc(Cl)cc1
InChIKey: HIYHBBPIZHLMMS-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of full length 6xHis-tagged SMYD2 (unknown origin) expressed in Escherichia coli using Btn-Ahx GSRAHSSHLKSKKGQSTSRH-amide as substrate after 30 mins in presence 3H-SAM of by scintillation proximity assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 492.8, ALogP 3.79, HBA 5, HBD 2, PSA 110.11, QED 0.37
Compound (SMILES): CCN(C(=O)COC)C1CN(/C(=N\C#N)Nc2ccc(Cl)c(Cl)c2)N=C1c1ccc(Cl)cc1
InChIKey: YZSFYLUSXUVFOU-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of full length 6xHis-tagged SMYD2 (unknown origin) expressed in Escherichia coli using Btn-Ahx GSRAHSSHLKSKKGQSTSRH-amide as substrate after 30 mins in presence 3H-SAM of by scintillation proximity assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 507.81, ALogP 4.48, HBA 5, HBD 1, PSA 93.32, QED 0.35
Compound (SMILES): N#C/N=C(/Nc1cccc(OC(F)F)c1)N1CC(N2CNCC2=O)C(c2ccc(Cl)cc2)=N1
InChIKey: MLGIGZIVNMAVEU-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of full length 6xHis-tagged SMYD2 (unknown origin) expressed in Escherichia coli using Btn-Ahx GSRAHSSHLKSKKGQSTSRH-amide as substrate after 30 mins in presence 3H-SAM of by scintillation proximity assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 473.87, ALogP 2.67, HBA 6, HBD 2, PSA 105.35, QED 0.39
Compound (SMILES): CCN(C(=O)CO)C1CN(/C(=N\C#N)Nc2cccc(OC(F)F)c2)N=C1c1ccccc1
InChIKey: OEYJKIQNPLLSFW-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of full length 6xHis-tagged SMYD2 (unknown origin) expressed in Escherichia coli using Btn-Ahx GSRAHSSHLKSKKGQSTSRH-amide as substrate after 30 mins in presence 3H-SAM of by scintillation proximity assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 456.45, ALogP 2.47, HBA 6, HBD 2, PSA 113.55, QED 0.38
Compound (SMILES): CCN(C(=O)CO)C1CN(/C(=N\C#N)Nc2cccc(OC(F)F)c2)N=C1c1ccc(Br)cc1
InChIKey: GRAVKSCEGCJYNY-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of full length 6xHis-tagged SMYD2 (unknown origin) expressed in Escherichia coli using Btn-Ahx GSRAHSSHLKSKKGQSTSRH-amide as substrate after 30 mins in presence 3H-SAM of by scintillation proximity assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 535.35, ALogP 3.23, HBA 6, HBD 2, PSA 113.55, QED 0.32
Compound (SMILES): CCN(C(=O)CO)C1CN(/C(=N\C#N)Nc2cccc(OC(F)F)c2)N=C1c1cc(C)c(Cl)c(C)c1
InChIKey: SWCLFDSAPGKLDD-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of full length 6xHis-tagged SMYD2 (unknown origin) expressed in Escherichia coli using Btn-Ahx GSRAHSSHLKSKKGQSTSRH-amide as substrate after 30 mins in presence 3H-SAM of by scintillation proximity assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 518.95, ALogP 3.74, HBA 6, HBD 2, PSA 113.55, QED 0.33
Compound (SMILES): CCN(C(=O)CO)C1CN(/C(=N\C#N)Nc2cccc(OC(F)F)c2)N=C1c1ccc(Cl)c(C)c1
InChIKey: HRSYSGOOIRVSSD-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of full length 6xHis-tagged SMYD2 (unknown origin) expressed in Escherichia coli using Btn-Ahx GSRAHSSHLKSKKGQSTSRH-amide as substrate after 30 mins in presence 3H-SAM of by scintillation proximity assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 504.93, ALogP 3.43, HBA 6, HBD 2, PSA 113.55, QED 0.34
Compound (SMILES): CCN(C(=O)CO)[C@H]1CN(/C(=N\C#N)Nc2cccc(OC(F)F)c2)N=C1c1ccc(Cl)c(C)c1
InChIKey: HRSYSGOOIRVSSD-IBGZPJMESA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of full length 6xHis-tagged SMYD2 (unknown origin) expressed in Escherichia coli using Btn-Ahx GSRAHSSHLKSKKGQSTSRH-amide as substrate after 30 mins in presence 3H-SAM of by scintillation proximity assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 504.93, ALogP 3.43, HBA 6, HBD 2, PSA 113.55, QED 0.34
Compound (SMILES): CCN(C(=O)CO)C1CN(/C(=N\C#N)Nc2cccc(OC(F)F)c2)N=C1c1ccc2c(c1)OCO2
InChIKey: UFDDAJVBYIUNHM-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of full length 6xHis-tagged SMYD2 (unknown origin) expressed in Escherichia coli using Btn-Ahx GSRAHSSHLKSKKGQSTSRH-amide as substrate after 30 mins in presence 3H-SAM of by scintillation proximity assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 500.46, ALogP 2.19, HBA 8, HBD 2, PSA 132.01, QED 0.34
Compound (SMILES): CCN(C(=O)CO)[C@H]1CN(/C(=N\C#N)Nc2cccc(OC(F)(F)F)c2)N=C1c1ccc(Cl)c(Cl)c1
InChIKey: IZRPQPPVUDTQGE-SFHVURJKSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of full length 6xHis-tagged SMYD2 (unknown origin) expressed in Escherichia coli using Btn-Ahx GSRAHSSHLKSKKGQSTSRH-amide as substrate after 30 mins in presence 3H-SAM of by scintillation proximity assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 543.33, ALogP 4.07, HBA 6, HBD 2, PSA 113.55, QED 0.32
Compound (SMILES): CCN(C(=O)CO)[C@H]1CN(/C(=N\C#N)Nc2cccc(OC)c2)N=C1c1ccc(Cl)c(Cl)c1
InChIKey: RSRIZCHLFZZEQL-IBGZPJMESA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of full length 6xHis-tagged SMYD2 (unknown origin) expressed in Escherichia coli using Btn-Ahx GSRAHSSHLKSKKGQSTSRH-amide as substrate after 30 mins in presence 3H-SAM of by scintillation proximity assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 489.36, ALogP 3.18, HBA 6, HBD 2, PSA 113.55, QED 0.37
Compound (SMILES): CCN(C(=O)CO)[C@H]1CN(/C(=N\C#N)Nc2ccc(Cl)c(OC(F)F)c2)N=C1c1ccc(Cl)c(Cl)c1
InChIKey: GAPYHYWZUSFPBS-KRWDZBQOSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of full length 6xHis-tagged SMYD2 (unknown origin) expressed in Escherichia coli using Btn-Ahx GSRAHSSHLKSKKGQSTSRH-amide as substrate after 30 mins in presence 3H-SAM of by scintillation proximity assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 559.79, ALogP 4.43, HBA 6, HBD 2, PSA 113.55, QED 0.29
Compound (SMILES): CCN(C(=O)CO)[C@H]1CN(/C(=N\C#N)Nc2cc(F)cc(OC(F)F)c2)N=C1c1ccc(Cl)c(Cl)c1
InChIKey: GOXPTBFRMOWJPX-SFHVURJKSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of full length 6xHis-tagged SMYD2 (unknown origin) expressed in Escherichia coli using Btn-Ahx GSRAHSSHLKSKKGQSTSRH-amide as substrate after 30 mins in presence 3H-SAM of by scintillation proximity assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 543.33, ALogP 3.91, HBA 6, HBD 2, PSA 113.55, QED 0.31
Compound (SMILES): COc1ccc(CCNc2nc(N)c(C(=O)N=C(N)N)nc2Cl)cc1.Cl
InChIKey: VSOKGRSKVWZQKE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241,385 from human N-terminal FLAG-tagged adenosine A2A receptor expressed in HEK293 cell membrane by microbeta scintillation counting method
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 363.81, ALogP 0.79, HBA 6, HBD 4, PSA 154.53, QED 0.43
Compound (SMILES): COc1cccc(CCNc2nc(N)c(C(=O)N=C(N)N)nc2Cl)c1.Cl
InChIKey: HXVJISPRIIMANY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241,385 from human N-terminal FLAG-tagged adenosine A2A receptor expressed in HEK293 cell membrane by microbeta scintillation counting method
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 363.81, ALogP 0.79, HBA 6, HBD 4, PSA 154.53, QED 0.43
Compound (SMILES): Cl.NC(N)=NC(=O)c1nc(Cl)c(NCCc2ccc3c(c2)OCO3)nc1N
InChIKey: GTPWVFQOPIPLEF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241,385 from human N-terminal FLAG-tagged adenosine A2A receptor expressed in HEK293 cell membrane by microbeta scintillation counting method
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 377.79, ALogP 0.51, HBA 7, HBD 4, PSA 163.76, QED 0.43
Compound (SMILES): CCOc1ccc(CCNc2nc(N)c(C(=O)N=C(N)N)nc2Cl)cc1.O=C(O)C(F)(F)F
InChIKey: SEFGMEYHMJKFMW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241,385 from human N-terminal FLAG-tagged adenosine A2A receptor expressed in HEK293 cell membrane by microbeta scintillation counting method
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 377.84, ALogP 1.18, HBA 6, HBD 4, PSA 154.53, QED 0.41
Compound (SMILES): COc1cc(C)c(-c2ccccc2C)cc1Nc1nc(CC(CO)OC)cs1
InChIKey: WAUBHYVHOWZPMH-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human recombinant Lp-PLA2 using 2-thio-PAF as substrate after 20 mins by CPM-based fluorescence assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 398.53, ALogP 4.73, HBA 6, HBD 2, PSA 63.61, QED 0.57
Compound (SMILES): COC(CO)Cc1csc(Nc2cc(-c3ccccc3C)c(C)cc2OCCN)n1
InChIKey: PRSNSCPQMXHRHV-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human recombinant Lp-PLA2 using 2-thio-PAF as substrate after 20 mins by CPM-based fluorescence assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 427.57, ALogP 4.06, HBA 7, HBD 3, PSA 89.63, QED 0.45
Compound (SMILES): COC(CO)Cn1ccc(Nc2cc(-c3ccccc3C)c(C)cc2OCCN)n1
InChIKey: PUPHJJGGIHFEJD-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human recombinant Lp-PLA2 using 2-thio-PAF as substrate after 20 mins by CPM-based fluorescence assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 410.52, ALogP 3.26, HBA 7, HBD 3, PSA 94.56, QED 0.47
Compound (SMILES): CC(C)COc1cc(=O)n(C)c(=O)n1C
InChIKey: NBDGERYKSQRETJ-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human recombinant Lp-PLA2 using PED6 as substrate preincubated for 30 mins followed by substrate addition measured for 20 mins by fluorescence assay
Measurement: IC50 = 1000000 nM (pChEMBL 3)
Descriptors: MW 212.25, ALogP 0.12, HBA 5, HBD 0, PSA 53.23, QED 0.71
Compound (SMILES): O=C(c1cccc(F)c1)N1CC=CC1
InChIKey: IGCBBGNMEVMXTB-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Binding affinity to N-terminal His6-tagged Lp-PLA2 (47 to 429 residues) (unknown origin) expressed in sf21 insect cells by ITC assay
Measurement: Kd = 980000 nM (pChEMBL 3.009999990463257)
Descriptors: MW 191.21, ALogP 1.84, HBA 1, HBD 0, PSA 20.31, QED 0.62
Compound (SMILES): COc1cc2c(cc1O)C(=O)/C(=C/C1CCN(Cc3ccccc3)CC1)C2
InChIKey: LQKGQMXOOLGDAM-YBFXNURJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AchE using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman method
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 363.46, ALogP 3.98, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): COc1cc2c(cc1O)C/C(=C\C1CCN(Cc3ccccc3)CC1)C2=O
InChIKey: ZEAXIVSYMLISJH-YBFXNURJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AchE using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman method
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 363.46, ALogP 3.98, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): O=C1/C(=C/C2CCN(Cc3ccccc3)CC2)Cc2ccc(O)cc21
InChIKey: BXAOZDHJHXGRFU-XDHOZWIPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AchE using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 333.43, ALogP 3.97, HBA 3, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): O=C1/C(=C/C2CCN(Cc3ccccc3)CC2)Cc2cccc(O)c21
InChIKey: RLSKFCOIMMXSLS-CPNJWEJPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AchE using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman method
Measurement: IC50 = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 333.43, ALogP 3.97, HBA 3, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): O=C1/C(=C/C2CCN(Cc3ccccc3)CC2)Cc2cc(O)ccc21
InChIKey: PIJDCHBRSITJLS-XDHOZWIPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AchE using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman method
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 333.43, ALogP 3.97, HBA 3, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): COc1ccc2c(c1)C(=O)/C(=C/C1CCN(Cc3ccccc3)CC1)C2
InChIKey: DPIFFAVGHCOCCC-DEDYPNTBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AchE using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman method
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 347.46, ALogP 4.27, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): COc1cccc2c1C(=O)/C(=C/C1CCN(Cc3ccccc3)CC1)C2
InChIKey: PBMKYXADBLYWBA-XSFVSMFZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AchE using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman method
Measurement: IC50 = 1509 nM (pChEMBL 5.820000171661377)
Descriptors: MW 347.46, ALogP 4.27, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): COc1ccc2c(c1)C/C(=C\C1CCN(Cc3ccccc3)CC1)C2=O
InChIKey: CNIWTTNRVIMZIP-DEDYPNTBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AchE using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman method
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 347.46, ALogP 4.27, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): O=C1/C(=C/C2CCN(Cc3ccccc3)CC2)Cc2cc3c(cc21)OCO3
InChIKey: VXQFGUJASGKRMS-VXLYETTFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AchE using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman method
Measurement: IC50 = 755 nM (pChEMBL 6.119999885559082)
Descriptors: MW 361.44, ALogP 3.99, HBA 4, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): COc1cccc(CN2CCC(/C=C3\Cc4cc(OC)ccc4C3=O)CC2)c1
InChIKey: JATSNZSQYDITNU-UDWIEESQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AchE using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman method
Measurement: IC50 = 853 nM (pChEMBL 6.070000171661377)
Descriptors: MW 377.48, ALogP 4.28, HBA 4, HBD 0, PSA 38.77, QED 0.73