lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)c1ccc(CNc2nccc(Nc3cc(C4CC4)[nH]n3)n2)cn1
InChIKey: KZHYWBKXNIOPSG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant PAK1 kinase domain using coumarin/fluorescein-labeled FRET peptide as substrate assessed as substrate phosphorylation at Ser/Thr19 preincubated for 10 mins followed by ATP addition measured after 60 mins by Z'-LYTE assay
Measurement: Ki = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 350.43, ALogP 2.89, HBA 7, HBD 3, PSA 94.65, QED 0.6
Compound (SMILES): c1cc(Nc2cc(C3CC3)[nH]n2)nc(NCc2ccc3[nH]ccc3c2)n1
InChIKey: MERRGQWRCCBKDB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant PAK1 kinase domain using coumarin/fluorescein-labeled FRET peptide as substrate assessed as substrate phosphorylation at Ser/Thr19 preincubated for 10 mins followed by ATP addition measured after 60 mins by Z'-LYTE assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 345.41, ALogP 3.91, HBA 5, HBD 4, PSA 94.31, QED 0.42
Compound (SMILES): C[C@H](Nc1nccc(Nc2cc(C3CC3)[nH]n2)n1)c1ccc2[nH]ccc2c1
InChIKey: SGUZXWKWTMWMCR-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of human recombinant PAK4 kinase domain using coumarin/fluorescein-labeled FRET peptide as substrate assessed as substrate phosphorylation at Ser/Thr19 preincubated for 10 mins followed by ATP addition measured after 60 mins by Z'-LYTE assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 359.44, ALogP 4.48, HBA 5, HBD 4, PSA 94.31, QED 0.41
Compound (SMILES): c1cc(Nc2cc(C3CC3)[nH]n2)nc(NCc2ccc3[nH]cnc3c2)n1
InChIKey: WZQNDAXWFUAUMW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant PAK1 kinase domain using coumarin/fluorescein-labeled FRET peptide as substrate assessed as substrate phosphorylation at Ser/Thr19 preincubated for 10 mins followed by ATP addition measured after 60 mins by Z'-LYTE assay
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 346.4, ALogP 3.31, HBA 6, HBD 4, PSA 107.2, QED 0.43
Compound (SMILES): Cn1cnc2cc(CNc3nccc(Nc4cc(C5CC5)[nH]n4)n3)ccc21
InChIKey: AYJQYBUQWKNRMX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant PAK1 kinase domain using coumarin/fluorescein-labeled FRET peptide as substrate assessed as substrate phosphorylation at Ser/Thr19 preincubated for 10 mins followed by ATP addition measured after 60 mins by Z'-LYTE assay
Measurement: Ki = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 360.43, ALogP 3.32, HBA 7, HBD 3, PSA 96.34, QED 0.49
Compound (SMILES): Cn1cnc2ccc(CNc3nccc(Nc4cc(C5CC5)[nH]n4)n3)cc21
InChIKey: OBIDPPHQNBXXLK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant PAK1 kinase domain using coumarin/fluorescein-labeled FRET peptide as substrate assessed as substrate phosphorylation at Ser/Thr19 preincubated for 10 mins followed by ATP addition measured after 60 mins by Z'-LYTE assay
Measurement: Ki = 584 nM (pChEMBL 6.230000019073486)
Descriptors: MW 360.43, ALogP 3.32, HBA 7, HBD 3, PSA 96.34, QED 0.49
Compound (SMILES): C[C@H](Nc1nccc(Nc2cc(C3CC3)[nH]n2)n1)c1ccc2[nH]cnc2c1
InChIKey: DXUVJKCCXSAUKZ-NSHDSACASA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of human recombinant PAK4 kinase domain using coumarin/fluorescein-labeled FRET peptide as substrate assessed as substrate phosphorylation at Ser/Thr19 preincubated for 10 mins followed by ATP addition measured after 60 mins by Z'-LYTE assay
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 360.43, ALogP 3.87, HBA 6, HBD 4, PSA 107.2, QED 0.42
Compound (SMILES): Fc1c(CNc2nccc(Nc3cc(C4CC4)[nH]n3)n2)ccc2[nH]cnc12
InChIKey: AIOUHYNYGAOXLR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant PAK1 kinase domain using coumarin/fluorescein-labeled FRET peptide as substrate assessed as substrate phosphorylation at Ser/Thr19 preincubated for 10 mins followed by ATP addition measured after 60 mins by Z'-LYTE assay
Measurement: Ki = 179 nM (pChEMBL 6.75)
Descriptors: MW 364.39, ALogP 3.45, HBA 6, HBD 4, PSA 107.2, QED 0.42
Compound (SMILES): Clc1c(CNc2nccc(Nc3cc(C4CC4)[nH]n3)n2)ccc2[nH]cnc12
InChIKey: DYLHVDVCWIEYSA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of human recombinant PAK4 kinase domain using coumarin/fluorescein-labeled FRET peptide as substrate assessed as substrate phosphorylation at Ser/Thr19 preincubated for 10 mins followed by ATP addition measured after 60 mins by Z'-LYTE assay
Measurement: Ki = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 380.84, ALogP 3.96, HBA 6, HBD 4, PSA 107.2, QED 0.4
Compound (SMILES): CN(Cc1ccc2[nH]cnc2c1Cl)c1nccc(Nc2cc(C3CC3)[nH]n2)n1
InChIKey: LDWBULFGVRAVMR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 in human EBC1 cells assessed as inhibition of MEK phosphorylation at S298 after 2 hrs by HTRF assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 394.87, ALogP 3.99, HBA 6, HBD 3, PSA 98.41, QED 0.46
Compound (SMILES): CCN(Cc1ccc2[nH]cnc2c1Cl)c1nccc(Nc2cc(C3CC3)[nH]n2)n1
InChIKey: LXAVLHJMLKIDME-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 in human EBC1 cells assessed as inhibition of MEK phosphorylation at S298 after 2 hrs by HTRF assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 408.9, ALogP 4.38, HBA 6, HBD 3, PSA 98.41, QED 0.42
Compound (SMILES): C#CCOc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)cc1
InChIKey: RMFORDZLPNJVBB-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human DNA topoisomerase-1 using supercoiled pBAD-GFPuv plasmid DNA as substrate assessed as prevention of supercoiled DNA template from relaxation after 30 mins by agarose gel electrophoresis
Measurement: IC50 = 25410 nM (pChEMBL 4.590000152587891)
Descriptors: MW 462.56, ALogP 4.54, HBA 5, HBD 2, PSA 73.07, QED 0.38
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccn2)cc1
InChIKey: SJCIADFNBNFHIX-WJOKGBTCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of 125I-[His9]-ghrelin from human GHSR1a expressed in LLC-PK1 cells by competitive binding assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 556.67, ALogP 5.71, HBA 6, HBD 2, PSA 97.72, QED 0.21
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccncc2)cc1
InChIKey: JMSLKPFDIUWLEK-WJOKGBTCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of 125I-[His9]-ghrelin from human GHSR1a expressed in LLC-PK1 cells by competitive binding assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 556.67, ALogP 5.71, HBA 6, HBD 2, PSA 97.72, QED 0.21
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccnc2)cc1
InChIKey: QRCPXBRMOBALAS-WJOKGBTCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of 125I-[His9]-ghrelin from human GHSR1a expressed in LLC-PK1 cells by competitive binding assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 556.67, ALogP 5.71, HBA 6, HBD 2, PSA 97.72, QED 0.21
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2cncc(Br)c2)cc1
InChIKey: HHZGNTLQYHMRTI-WJOKGBTCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of 125I-[His9]-ghrelin from human GHSR1a expressed in LLC-PK1 cells by competitive binding assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 635.57, ALogP 6.47, HBA 6, HBD 2, PSA 97.72, QED 0.17
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccnc2Br)cc1
InChIKey: SXBFQBBEMSDWMW-SSEXGKCCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GSHR1a expressed in mouse LTK cells assessed as inhibition of ghrelin-induced reporter gene expression after 6 hrs by CRE/luciferase reporter gene assay
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 635.57, ALogP 6.47, HBA 6, HBD 2, PSA 97.72, QED 0.16
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(Cl)nc2)cc1
InChIKey: LRGQQQITIJMVGU-SSEXGKCCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GSHR1a expressed in mouse LTK cells assessed as inhibition of ghrelin-induced reporter gene expression after 6 hrs by CRE/luciferase reporter gene assay
Measurement: IC50 = 771 nM (pChEMBL 6.110000133514404)
Descriptors: MW 591.12, ALogP 6.36, HBA 6, HBD 2, PSA 97.72, QED 0.17
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccnc2N)cc1
InChIKey: GHFUEMFRBNDQCW-SSEXGKCCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GSHR1a expressed in mouse LTK cells assessed as inhibition of ghrelin-induced reporter gene expression after 6 hrs by CRE/luciferase reporter gene assay
Measurement: IC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 571.69, ALogP 5.29, HBA 7, HBD 3, PSA 123.74, QED 0.19
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ncccc2F)cc1
InChIKey: OBTFKDIQADGXQP-SSEXGKCCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GSHR1a expressed in mouse LTK cells assessed as inhibition of ghrelin-induced reporter gene expression after 6 hrs by CRE/luciferase reporter gene assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 574.66, ALogP 5.85, HBA 6, HBD 2, PSA 97.72, QED 0.2
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccc(F)n2)cc1
InChIKey: HAKZUMWJXAWWDO-SSEXGKCCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GSHR1a expressed in mouse LTK cells assessed as inhibition of ghrelin-induced reporter gene expression after 6 hrs by CRE/luciferase reporter gene assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 574.66, ALogP 5.85, HBA 6, HBD 2, PSA 97.72, QED 0.19
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ncc(F)cc2F)cc1
InChIKey: VYVYNCOEFFUNJV-SSEXGKCCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GSHR1a expressed in mouse LTK cells assessed as inhibition of ghrelin-induced reporter gene expression after 6 hrs by CRE/luciferase reporter gene assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 592.65, ALogP 5.99, HBA 6, HBD 2, PSA 97.72, QED 0.19
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccc(C)n2)cc1
InChIKey: GMBCTBIYBRKBRT-JGCGQSQUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GSHR1a expressed in mouse LTK cells assessed as inhibition of ghrelin-induced reporter gene expression after 6 hrs by CRE/luciferase reporter gene assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 570.7, ALogP 6.02, HBA 6, HBD 2, PSA 97.72, QED 0.2
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccc(OC)n2)cc1
InChIKey: WCEXPLPFTFQKQS-WJOKGBTCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GSHR1a expressed in mouse LTK cells assessed as inhibition of ghrelin-induced reporter gene expression after 6 hrs by CRE/luciferase reporter gene assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 586.7, ALogP 5.72, HBA 7, HBD 2, PSA 106.95, QED 0.19
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccc(N)n2)cc1
InChIKey: CNLPELLEUCJTMJ-SSEXGKCCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GSHR1a expressed in mouse LTK cells assessed as inhibition of ghrelin-induced reporter gene expression after 6 hrs by CRE/luciferase reporter gene assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 571.69, ALogP 5.29, HBA 7, HBD 3, PSA 123.74, QED 0.19
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ncccc2O)cc1
InChIKey: NKXSVZJPHSNMBS-GDLZYMKVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GSHR1a expressed in mouse LTK cells assessed as inhibition of ghrelin-induced reporter gene expression after 6 hrs by CRE/luciferase reporter gene assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 572.67, ALogP 5.42, HBA 7, HBD 3, PSA 117.95, QED 0.19
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccc[n+]2[O-])cc1
InChIKey: HOTMGUCFOQOUNC-SSEXGKCCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GSHR1a expressed in mouse LTK cells assessed as inhibition of ghrelin-induced reporter gene expression after 6 hrs by CRE/luciferase reporter gene assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 572.67, ALogP 4.95, HBA 6, HBD 2, PSA 111.77, QED 0.17
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(N3CCCC3)cn2)cc1
InChIKey: KDWUDVWMRACPQG-PGUFJCEWSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GSHR1a expressed in mouse LTK cells assessed as inhibition of ghrelin-induced reporter gene expression after 6 hrs by CRE/luciferase reporter gene assay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 625.78, ALogP 6.31, HBA 7, HBD 2, PSA 100.96, QED 0.17
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ncccc2C(=O)c2ccccc2)cc1
InChIKey: BFGQGBCFWCMBDY-PSXMRANNSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GSHR1a expressed in mouse LTK cells assessed as inhibition of ghrelin-induced reporter gene expression after 6 hrs by CRE/luciferase reporter gene assay
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 660.78, ALogP 6.94, HBA 7, HBD 2, PSA 114.79, QED 0.13
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2nccc3ccccc23)cc1
InChIKey: QORGDVRADYPKQZ-UUWRZZSWSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GSHR1a expressed in mouse LTK cells assessed as inhibition of ghrelin-induced reporter gene expression after 6 hrs by CRE/luciferase reporter gene assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 606.73, ALogP 6.86, HBA 6, HBD 2, PSA 97.72, QED 0.17
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2cc3ccccc3cn2)cc1
InChIKey: KBXWOBGGKRASMV-UUWRZZSWSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GSHR1a expressed in mouse LTK cells assessed as inhibition of ghrelin-induced reporter gene expression after 6 hrs by CRE/luciferase reporter gene assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 606.73, ALogP 6.86, HBA 6, HBD 2, PSA 97.72, QED 0.17
Compound (SMILES): NC(=O)c1cccc(-c2ccc3c(c2)CCc2cc(Cl)ccc2N3)n1
InChIKey: DHGZFNINOOBXHZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in CHO cells after 45 mins by FLIPR assay
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 349.82, ALogP 4.34, HBA 3, HBD 2, PSA 68.01, QED 0.72
Compound (SMILES): CC(=O)N1c2ccc(Cl)cc2CCc2cc(-c3cccc(C(N)=O)n3)ccc21
InChIKey: DQZCKKLCUPMNHN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in CHO cells after 45 mins by FLIPR assay
Measurement: IC50 = 7620 nM (pChEMBL 5.119999885559082)
Descriptors: MW 391.86, ALogP 4.28, HBA 3, HBD 1, PSA 76.29, QED 0.71
Compound (SMILES): CN1c2ccc(-c3cccc([C@H](O)CO)n3)cc2CCc2cc(C(F)(F)F)ccc21
InChIKey: UBKUXPTYBVLCEK-JOCHJYFZSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in CHO cells after 45 mins by FLIPR assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 414.43, ALogP 4.66, HBA 4, HBD 2, PSA 56.59, QED 0.65
Compound (SMILES): CN1Cc2cc(-c3cccc([C@H](O)CO)n3)ccc2Oc2ccc(C(F)(F)F)cc21
InChIKey: BRWUSQGUQAKZGX-LJQANCHMSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in CHO cells after 45 mins by FLIPR assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 416.4, ALogP 4.54, HBA 5, HBD 2, PSA 65.82, QED 0.66
Compound (SMILES): CN1Cc2cc(C(F)(F)F)ccc2Oc2ccc(-c3cccc([C@H](O)CO)n3)cc21
InChIKey: FPJZEFBQEKTWJO-LJQANCHMSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in CHO cells after 45 mins by FLIPR assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 416.4, ALogP 4.54, HBA 5, HBD 2, PSA 65.82, QED 0.66
Compound (SMILES): CN1Cc2cc(-c3cccc([C@H](O)[C@@H](O)C(N)=O)n3)ccc2Oc2ccc(C(F)(F)F)cc21
InChIKey: VOQXWCFJBYADIQ-LEWJYISDSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) by electrophysiological assay
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 459.42, ALogP 3.39, HBA 6, HBD 3, PSA 108.91, QED 0.55
Compound (SMILES): O=C(Nc1nc(-c2ccncc2)cs1)c1ccccc1F
InChIKey: OVEKVWJGWABLNU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (6 to 553 amino acids) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate preincubated for 15 mins followed by ATP addition by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 299.33, ALogP 3.6, HBA 4, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc(-c2ccncc2)cs1
InChIKey: VGDPWNMLZDLIAA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (6 to 553 amino acids) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate preincubated for 15 mins followed by ATP addition by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 295.37, ALogP 3.39, HBA 4, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): O=C(Cc1ccccc1F)Nc1nc(-c2ccncc2)cs1
InChIKey: IPVKLYGTZYLMKE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (6 to 553 amino acids) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate preincubated for 15 mins followed by ATP addition by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 313.36, ALogP 3.53, HBA 4, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): O=C(Cc1cccc(F)c1)Nc1nc(-c2ccncc2)cs1
InChIKey: RYIKPYSTRRTFAE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (6 to 553 amino acids) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate preincubated for 15 mins followed by ATP addition by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 313.36, ALogP 3.53, HBA 4, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): O=C(Cc1ccc(F)cc1)Nc1nc(-c2ccncc2)cs1
InChIKey: WHHHWMFTWJQWLQ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (6 to 553 amino acids) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate preincubated for 15 mins followed by ATP addition by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 313.36, ALogP 3.53, HBA 4, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): COc1ccccc1CC(=O)Nc1nc(-c2ccncc2)cs1
InChIKey: HSTLVYMXHNIYGO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (6 to 553 amino acids) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate preincubated for 15 mins followed by ATP addition by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 325.39, ALogP 3.39, HBA 5, HBD 1, PSA 64.11, QED 0.78
Compound (SMILES): COc1cccc(CC(=O)Nc2nc(-c3ccncc3)cs2)c1
InChIKey: GOPDRFODUBCWMB-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (6 to 553 amino acids) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate preincubated for 15 mins followed by ATP addition by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 325.39, ALogP 3.39, HBA 5, HBD 1, PSA 64.11, QED 0.78
Compound (SMILES): O=C(Cc1ccccc1O)Nc1nc(-c2ccncc2)cs1
InChIKey: WBWCAXAHOIVEKO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (6 to 553 amino acids) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate preincubated for 15 mins followed by ATP addition by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 311.37, ALogP 3.09, HBA 5, HBD 2, PSA 75.11, QED 0.78
Compound (SMILES): O=C(Cc1cccc(O)c1)Nc1nc(-c2ccncc2)cs1
InChIKey: ZUXCSMLYGMFCSP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (6 to 553 amino acids) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate preincubated for 15 mins followed by ATP addition by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 311.37, ALogP 3.09, HBA 5, HBD 2, PSA 75.11, QED 0.78
Compound (SMILES): O=C(Cc1ccc(O)cc1)Nc1nc(-c2ccncc2)cs1
InChIKey: BNPOCVCFFSPSCI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (6 to 553 amino acids) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate preincubated for 15 mins followed by ATP addition by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 311.37, ALogP 3.09, HBA 5, HBD 2, PSA 75.11, QED 0.78
Compound (SMILES): O=C(Cc1ccc2c(c1)OCO2)Nc1nc(-c2ccncc2)cs1
InChIKey: HWFJCFYNMPILCW-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (6 to 553 amino acids) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate preincubated for 15 mins followed by ATP addition by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 339.38, ALogP 3.12, HBA 6, HBD 1, PSA 73.34, QED 0.79
Compound (SMILES): O=C(Cc1ccc2c(c1Cl)OCO2)Nc1nc(-c2ccncc2)cs1
InChIKey: IZBXLPNFYAKSMH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (6 to 553 amino acids) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate preincubated for 15 mins followed by ATP addition by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 373.82, ALogP 3.77, HBA 6, HBD 1, PSA 73.34, QED 0.75
Compound (SMILES): Nc1cccc(CC(=O)Nc2nc(-c3ccncc3)cs2)c1
InChIKey: MCURVWPLUOODGC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (6 to 553 amino acids) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate preincubated for 15 mins followed by ATP addition by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 310.38, ALogP 2.97, HBA 5, HBD 2, PSA 80.9, QED 0.73
Compound (SMILES): CS(=O)(=O)Nc1cccc(CC(=O)Nc2nc(-c3ccncc3)cs2)c1
InChIKey: BHSOLLYTCBMHEW-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (6 to 553 amino acids) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate preincubated for 15 mins followed by ATP addition by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 388.47, ALogP 2.76, HBA 6, HBD 2, PSA 101.05, QED 0.68
Compound (SMILES): COc1cccc(C2CCCN(c3nc(-c4ccncc4)cs3)C2=O)c1
InChIKey: ULFBOWKRIWQPTO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (6 to 553 amino acids) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate preincubated for 15 mins followed by ATP addition by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 365.46, ALogP 4.12, HBA 5, HBD 0, PSA 55.32, QED 0.7
Compound (SMILES): COc1cccc(CC(=O)Nc2csc(-c3ccncc3)n2)c1
InChIKey: CTUCJQRFUYYKBD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (6 to 553 amino acids) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate preincubated for 15 mins followed by ATP addition by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 325.39, ALogP 3.39, HBA 5, HBD 1, PSA 64.11, QED 0.78
Compound (SMILES): COc1cccc(CC(=O)Nc2cnc(-c3ccncc3)s2)c1
InChIKey: VPXODNSZPGOPSV-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (6 to 553 amino acids) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate preincubated for 15 mins followed by ATP addition by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 325.39, ALogP 3.39, HBA 5, HBD 1, PSA 64.11, QED 0.78
Compound (SMILES): COc1cccc(CC(=O)Nc2cc(-c3ccncc3)cs2)c1
InChIKey: PRIKHRTWFXDNDC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (6 to 553 amino acids) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate preincubated for 15 mins followed by ATP addition by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 324.41, ALogP 4, HBA 4, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): COc1cccc(CC(=O)Nc2csc(-c3ccncc3)c2)c1
InChIKey: QHLWDGZOECULAD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (6 to 553 amino acids) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate preincubated for 15 mins followed by ATP addition by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 324.41, ALogP 4, HBA 4, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): COc1cccc(CC(=O)Nc2ccc(-c3ccncc3)s2)c1
InChIKey: AUODSZCXUQUNSJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (6 to 553 amino acids) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate preincubated for 15 mins followed by ATP addition by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 324.41, ALogP 4, HBA 4, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): COc1cccc(CC(=O)Nc2nc(-c3ccncc3)ns2)c1
InChIKey: FRGKMOOHXXLJSE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (6 to 553 amino acids) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate preincubated for 15 mins followed by ATP addition by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 326.38, ALogP 2.79, HBA 6, HBD 1, PSA 77, QED 0.78
Compound (SMILES): COc1cccc(CC(=O)Nc2nnc(-c3ccncc3)s2)c1
InChIKey: RXRXIWOJWUYULB-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (6 to 553 amino acids) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate preincubated for 15 mins followed by ATP addition by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 326.38, ALogP 2.79, HBA 6, HBD 1, PSA 77, QED 0.78
Compound (SMILES): COc1cccc(CC(=O)Nc2nc(-c3ccncn3)cs2)c1
InChIKey: NBSARUOSCYNPMP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (6 to 553 amino acids) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate preincubated for 15 mins followed by ATP addition by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 326.38, ALogP 2.79, HBA 6, HBD 1, PSA 77, QED 0.78
Compound (SMILES): COc1cccc(CC(=O)Nc2cc(-c3ccncn3)cs2)c1
InChIKey: HKOLLRSMOQGSSA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (6 to 553 amino acids) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate preincubated for 15 mins followed by ATP addition by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 325.39, ALogP 3.39, HBA 5, HBD 1, PSA 64.11, QED 0.78
Compound (SMILES): COc1cccc(CC(=O)Nc2nc(-c3ccnc(C)c3)cs2)c1
InChIKey: CXDDGXVAUWXVAV-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha (1 to 351 amino acids) (unknown origin) using Leu-Arg-Arg-Ala-Ser-Leu-Gly as substrate by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 339.42, ALogP 3.7, HBA 5, HBD 1, PSA 64.11, QED 0.77
Compound (SMILES): COc1cccc(CC(=O)Nc2nc(-c3ccnc(N)c3)cs2)c1
InChIKey: HIGGJLMBFDDVKA-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha (1 to 351 amino acids) (unknown origin) using Leu-Arg-Arg-Ala-Ser-Leu-Gly as substrate by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 340.41, ALogP 2.98, HBA 6, HBD 2, PSA 90.13, QED 0.75
Compound (SMILES): CNc1cc(-c2csc(NC(=O)Cc3cccc(OC)c3)n2)ccn1
InChIKey: LMRBHLOXIRMINE-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha (1 to 351 amino acids) (unknown origin) using Leu-Arg-Arg-Ala-Ser-Leu-Gly as substrate by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 354.44, ALogP 3.44, HBA 6, HBD 2, PSA 76.14, QED 0.71
Compound (SMILES): COc1cccc(CC(=O)Nc2nc(-c3ccnc(N(C)C)c3)cs2)c1
InChIKey: RDGXFPSQNSIWHF-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha (1 to 351 amino acids) (unknown origin) using Leu-Arg-Arg-Ala-Ser-Leu-Gly as substrate by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 368.46, ALogP 3.46, HBA 6, HBD 1, PSA 67.35, QED 0.72
Compound (SMILES): COc1cccc(CC(=O)Nc2nc(-c3ccnc(OC)c3)cs2)c1
InChIKey: KVTIRZWDMYIMRI-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha (1 to 351 amino acids) (unknown origin) using Leu-Arg-Arg-Ala-Ser-Leu-Gly as substrate by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 355.42, ALogP 3.4, HBA 6, HBD 1, PSA 73.34, QED 0.73
Compound (SMILES): COc1cccc(CC(=O)Nc2nc(-c3ccnc(F)c3)cs2)c1
InChIKey: BUGVUVMZGNNHCL-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha (1 to 351 amino acids) (unknown origin) using Leu-Arg-Arg-Ala-Ser-Leu-Gly as substrate by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 343.38, ALogP 3.53, HBA 5, HBD 1, PSA 64.11, QED 0.72
Compound (SMILES): COc1cccc(CC(=O)Nc2nc(-c3ccnc(Cl)c3)cs2)c1
InChIKey: VFDUENSNKFWMNI-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha (1 to 351 amino acids) (unknown origin) using Leu-Arg-Arg-Ala-Ser-Leu-Gly as substrate by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 359.84, ALogP 4.05, HBA 5, HBD 1, PSA 64.11, QED 0.7
Compound (SMILES): COc1cccc(CC(=O)Nc2cc(-c3ccnc(F)c3)cs2)c1
InChIKey: ZTXPZKBYVPEULR-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha (1 to 351 amino acids) (unknown origin) using Leu-Arg-Arg-Ala-Ser-Leu-Gly as substrate by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 342.4, ALogP 4.14, HBA 4, HBD 1, PSA 51.22, QED 0.71
Compound (SMILES): CS(=O)(=O)Nc1cccc(CC(=O)Nc2cc(-c3ccnc(F)c3)cs2)c1
InChIKey: IVWXFGRLNHCKNV-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha (1 to 351 amino acids) (unknown origin) using Leu-Arg-Arg-Ala-Ser-Leu-Gly as substrate by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 405.48, ALogP 3.5, HBA 5, HBD 2, PSA 88.16, QED 0.61
Compound (SMILES): COc1cccc(CC(=O)Nc2cc(-c3ccnc(Cl)c3)cs2)c1
InChIKey: IEYJDPAUIUNGSF-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha (1 to 351 amino acids) (unknown origin) using Leu-Arg-Arg-Ala-Ser-Leu-Gly as substrate by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 358.85, ALogP 4.65, HBA 4, HBD 1, PSA 51.22, QED 0.68
Compound (SMILES): CS(=O)(=O)Nc1cccc(CC(=O)Nc2cc(-c3ccnc(Cl)c3)cs2)c1
InChIKey: XOVHPPILLSHRPS-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha (1 to 351 amino acids) (unknown origin) using Leu-Arg-Arg-Ala-Ser-Leu-Gly as substrate by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 421.93, ALogP 4.02, HBA 5, HBD 2, PSA 88.16, QED 0.59
Compound (SMILES): COc1cccc(CC(=O)Nc2cc(-c3ccnc(N)c3)cs2)c1
InChIKey: MPZKHCPHRLXFAX-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha (1 to 351 amino acids) (unknown origin) using Leu-Arg-Arg-Ala-Ser-Leu-Gly as substrate by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 339.42, ALogP 3.58, HBA 5, HBD 2, PSA 77.24, QED 0.74
Compound (SMILES): CS(=O)(=O)Nc1cccc(CC(=O)Nc2cc(-c3ccnc(N)c3)cs2)c1
InChIKey: CWFBWCJRVBRKPQ-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha (1 to 351 amino acids) (unknown origin) using Leu-Arg-Arg-Ala-Ser-Leu-Gly as substrate by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 402.5, ALogP 2.95, HBA 6, HBD 3, PSA 114.18, QED 0.59
Compound (SMILES): O=C1CC(c2c(Cl)ccc(N3CCOCC3)c2Cl)CC(O)=C1Sc1ccccc1Cl
InChIKey: KDFUJHCXPUSQRP-UHFFFAOYSA-N
Target: Malate dehydrogenase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P40925
Assay: Inhibition of malate dehydrogenase 1 (unknown origin)
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 484.83, ALogP 6.49, HBA 5, HBD 1, PSA 49.77, QED 0.54
Compound (SMILES): O=C1CC(c2c(Cl)cc(N3CCOCC3)cc2Cl)CC(O)=C1Sc1ccccc1Cl
InChIKey: KEFUAUUPHHJDIM-UHFFFAOYSA-N
Target: Malate dehydrogenase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P40925
Assay: Inhibition of malate dehydrogenase 1 (unknown origin)
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 484.83, ALogP 6.49, HBA 5, HBD 1, PSA 49.77, QED 0.54
Compound (SMILES): O=C1CC(c2c(Cl)ccc(N3CCN(C4CC4)CC3)c2Cl)CC(O)=C1Sc1ccccc1Cl
InChIKey: VEGWXSCWSIDWLY-UHFFFAOYSA-N
Target: Malate dehydrogenase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P40925
Assay: Inhibition of malate dehydrogenase 1 (unknown origin)
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 523.91, ALogP 6.94, HBA 5, HBD 1, PSA 43.78, QED 0.46
Compound (SMILES): O=C1CC(c2c(Cl)ccc(N3CCN(C4COC4)CC3)c2Cl)CC(O)=C1Sc1ccccc1Cl
InChIKey: KSOBRLFTYCYMBG-UHFFFAOYSA-N
Target: Malate dehydrogenase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P40925
Assay: Inhibition of malate dehydrogenase 1 (unknown origin)
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 539.91, ALogP 6.18, HBA 6, HBD 1, PSA 53.01, QED 0.49
Compound (SMILES): CC(=O)N1CCN(c2ccc(Cl)c(C3CC(=O)C(Sc4ccccc4Cl)=C(O)C3)c2Cl)CC1
InChIKey: JYJFPSZYWNDGEC-UHFFFAOYSA-N
Target: Malate dehydrogenase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P40925
Assay: Inhibition of malate dehydrogenase 1 (unknown origin)
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 525.89, ALogP 6.32, HBA 5, HBD 1, PSA 60.85, QED 0.51
Compound (SMILES): O=C1CC(c2c(Cl)ccc(N3CCNCC3)c2Cl)CC(O)=C1Sc1ccccc1Cl
InChIKey: NKWXHEPWPSDKOW-UHFFFAOYSA-N
Target: Malate dehydrogenase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P40925
Assay: Inhibition of malate dehydrogenase 1 (unknown origin)
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 483.85, ALogP 6.06, HBA 5, HBD 2, PSA 52.57, QED 0.55
Compound (SMILES): O=C1CC(c2c(Cl)ccc(NC3CCOCC3)c2Cl)CC(O)=C1Sc1ccccc1Cl
InChIKey: CJPAFXZVJQAZMQ-UHFFFAOYSA-N
Target: Malate dehydrogenase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P40925
Assay: Inhibition of malate dehydrogenase 1 (unknown origin)
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 498.86, ALogP 7.25, HBA 5, HBD 2, PSA 58.56, QED 0.45
Compound (SMILES): CC(C)Oc1ccc(Cl)c(C2CC(=O)C(Sc3ccccc3Cl)=C(O)C2)c1Cl
InChIKey: WFMYWBXRYDWOCB-UHFFFAOYSA-N
Target: Malate dehydrogenase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P40925
Assay: Inhibition of malate dehydrogenase 1 (unknown origin)
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 457.81, ALogP 7.44, HBA 4, HBD 1, PSA 46.53, QED 0.51
Compound (SMILES): O=C1CC(c2c(Cl)ccc(-c3ccccc3)c2Cl)CC(O)=C1Sc1ccccc1Cl
InChIKey: UYUVKPZATFLTAW-UHFFFAOYSA-N
Target: Malate dehydrogenase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P40925
Assay: Inhibition of malate dehydrogenase 1 (unknown origin)
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 475.82, ALogP 8.32, HBA 3, HBD 1, PSA 37.3, QED 0.41
Compound (SMILES): O=C1CC(c2c(Cl)ccc(-c3ccccc3Cl)c2Cl)CC(O)=C1Sc1ccccc1Cl
InChIKey: BPYHOWMZRJZIPD-UHFFFAOYSA-N
Target: Malate dehydrogenase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P40925
Assay: Inhibition of malate dehydrogenase 1 (unknown origin)
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 510.27, ALogP 8.98, HBA 3, HBD 1, PSA 37.3, QED 0.38
Compound (SMILES): O=C1CC(c2c(Cl)ccc(-c3cccnc3)c2Cl)CC(O)=C1Sc1ccccc1Cl
InChIKey: URTADYLNLWUDBD-UHFFFAOYSA-N
Target: Malate dehydrogenase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P40925
Assay: Inhibition of malate dehydrogenase 1 (unknown origin)
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 476.81, ALogP 7.72, HBA 4, HBD 1, PSA 50.19, QED 0.42
Compound (SMILES): O=C1CC(c2c(Cl)ccc(-c3ccncc3)c2Cl)CC(O)=C1Sc1ccccc1Cl
InChIKey: XEFPKRXLMCDSCK-UHFFFAOYSA-N
Target: Malate dehydrogenase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P40925
Assay: Inhibition of malate dehydrogenase 1 (unknown origin)
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 476.81, ALogP 7.72, HBA 4, HBD 1, PSA 50.19, QED 0.42
Compound (SMILES): O=C1CC(c2c(Cl)ccc(-c3cncnc3)c2Cl)CC(O)=C1Sc1ccccc1Cl
InChIKey: DDNZZRVXNUQUOD-UHFFFAOYSA-N
Target: Malate dehydrogenase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P40925
Assay: Inhibition of malate dehydrogenase 1 (unknown origin)
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 477.8, ALogP 7.11, HBA 5, HBD 1, PSA 63.08, QED 0.43
Compound (SMILES): O=C1CC(c2c(Cl)cccc2Cl)CC(O)=C1Sc1cc(O)ccc1Cl
InChIKey: ZQLWKGJFVVDOLI-UHFFFAOYSA-N
Target: Malate dehydrogenase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P40925
Assay: Inhibition of malate dehydrogenase 1 (unknown origin)
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 415.73, ALogP 6.36, HBA 4, HBD 2, PSA 57.53, QED 0.61
Compound (SMILES): COc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)cccc3Cl)CC2=O)c1
InChIKey: CUDLCWHGJWWSGU-UHFFFAOYSA-N
Target: Malate dehydrogenase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P40925
Assay: Inhibition of malate dehydrogenase 1 (unknown origin)
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 429.75, ALogP 6.66, HBA 4, HBD 1, PSA 46.53, QED 0.59
Compound (SMILES): Nc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)cccc3Cl)CC2=O)c1
InChIKey: DVQZTVKKNWAQGE-UHFFFAOYSA-N
Target: Malate dehydrogenase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P40925
Assay: Inhibition of malate dehydrogenase 1 (unknown origin)
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 414.74, ALogP 6.24, HBA 4, HBD 2, PSA 63.32, QED 0.58
Compound (SMILES): CNc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)cccc3Cl)CC2=O)c1
InChIKey: COFHAXASESWCBV-UHFFFAOYSA-N
Target: Malate dehydrogenase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P40925
Assay: Inhibition of malate dehydrogenase 1 (unknown origin)
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 428.77, ALogP 6.7, HBA 4, HBD 2, PSA 49.33, QED 0.57
Compound (SMILES): O=C(O)Cc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)cccc3Cl)CC2=O)c1
InChIKey: GLICEFKSRXBJDE-UHFFFAOYSA-N
Target: Malate dehydrogenase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P40925
Assay: Inhibition of malate dehydrogenase 1 (unknown origin)
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 457.76, ALogP 6.28, HBA 4, HBD 2, PSA 74.6, QED 0.55
Compound (SMILES): CNC(=O)Cc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)cccc3Cl)CC2=O)c1
InChIKey: QHYSMIOOUKHFGX-UHFFFAOYSA-N
Target: Malate dehydrogenase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P40925
Assay: Inhibition of malate dehydrogenase 1 (unknown origin)
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 470.81, ALogP 5.94, HBA 4, HBD 2, PSA 66.4, QED 0.57
Compound (SMILES): CN(C)C(=O)Cc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)cccc3Cl)CC2=O)c1
InChIKey: FAFPCYQBFVPRTH-UHFFFAOYSA-N
Target: Malate dehydrogenase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P40925
Assay: Inhibition of malate dehydrogenase 1 (unknown origin)
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 484.83, ALogP 6.29, HBA 4, HBD 1, PSA 57.61, QED 0.54
Compound (SMILES): O=C(Cc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)cccc3Cl)CC2=O)c1)NCCO
InChIKey: SDMUSQNNWVJMQO-UHFFFAOYSA-N
Target: Malate dehydrogenase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P40925
Assay: Inhibition of malate dehydrogenase 1 (unknown origin)
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 500.83, ALogP 5.31, HBA 5, HBD 3, PSA 86.63, QED 0.48
Compound (SMILES): COC(=O)Cc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)cccc3Cl)CC2=O)c1
InChIKey: MRLDVGFLKVBCJZ-UHFFFAOYSA-N
Target: Malate dehydrogenase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P40925
Assay: Inhibition of malate dehydrogenase 1 (unknown origin)
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 471.79, ALogP 6.37, HBA 5, HBD 1, PSA 63.6, QED 0.51
Compound (SMILES): CCOC(=O)Cc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)cccc3Cl)CC2=O)c1
InChIKey: NPCMYHUPTHBMBY-UHFFFAOYSA-N
Target: Malate dehydrogenase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P40925
Assay: Inhibition of malate dehydrogenase 1 (unknown origin)
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 485.82, ALogP 6.76, HBA 5, HBD 1, PSA 63.6, QED 0.46
Compound (SMILES): CC(C)OC(=O)Cc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)cccc3Cl)CC2=O)c1
InChIKey: HMDBGQHVYZGXMR-UHFFFAOYSA-N
Target: Malate dehydrogenase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P40925
Assay: Inhibition of malate dehydrogenase 1 (unknown origin)
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 499.84, ALogP 7.15, HBA 5, HBD 1, PSA 63.6, QED 0.43
Compound (SMILES): C[C@@H](OC(=O)Cc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)cccc3Cl)CC2=O)c1)c1ccccc1
InChIKey: SGKXXAIIXVXKBG-VTBWFHPJSA-N
Target: Malate dehydrogenase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P40925
Assay: Inhibition of malate dehydrogenase 1 (unknown origin)
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 561.91, ALogP 8.5, HBA 5, HBD 1, PSA 63.6, QED 0.29
Compound (SMILES): C[C@H](OC(=O)Cc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)cccc3Cl)CC2=O)c1)c1ccccc1
InChIKey: SGKXXAIIXVXKBG-UCFFOFKASA-N
Target: Malate dehydrogenase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P40925
Assay: Inhibition of malate dehydrogenase 1 (unknown origin)
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 561.91, ALogP 8.5, HBA 5, HBD 1, PSA 63.6, QED 0.29
Compound (SMILES): CC(C)Oc1ccc(Cl)c(C2CC(=O)C(Sc3cc(O)ccc3Cl)=C(O)C2)c1Cl
InChIKey: KKKOWTODHYRNJG-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 473.81, ALogP 7.15, HBA 5, HBD 2, PSA 66.76, QED 0.48
Compound (SMILES): COc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)ccc(OC(C)C)c3Cl)CC2=O)c1
InChIKey: CPBKQXAPPGSTPJ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 487.83, ALogP 7.45, HBA 5, HBD 1, PSA 55.76, QED 0.46