lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2[nH]cc(Cc3nnc(C)o3)c2c1
InChIKey: JKHSLYJLXZHECY-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor-2 transfected in CHO cell membranes after 120 mins
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 243.27, ALogP 2.46, HBA 4, HBD 1, PSA 63.94, QED 0.77
Compound (SMILES): COc1ccc2[nH]cc(CCc3nnc(C)o3)c2c1
InChIKey: ZGFUHVGCOVQFNB-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor-2 transfected in CHO cell membranes after 120 mins
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 257.29, ALogP 2.65, HBA 4, HBD 1, PSA 63.94, QED 0.78
Compound (SMILES): COc1ccc2[nH]cc(CCc3nnco3)c2c1
InChIKey: CCWOIVFWOGTGCZ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor-2 transfected in CHO cell membranes after 120 mins
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 243.27, ALogP 2.34, HBA 4, HBD 1, PSA 63.94, QED 0.76
Compound (SMILES): COc1ccc2[nH]cc(Cc3n[nH]c(=O)o3)c2c1
InChIKey: DGTHCJFNSOZKMO-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor-2 transfected in CHO cell membranes after 120 mins
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 245.24, ALogP 1.44, HBA 4, HBD 2, PSA 83.91, QED 0.73
Compound (SMILES): COc1ccc2[nH]cc(CCc3n[nH]c(=O)o3)c2c1
InChIKey: RRCYFTXMWOJGMP-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor-2 transfected in CHO cell membranes after 120 mins
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 259.26, ALogP 1.64, HBA 4, HBD 2, PSA 83.91, QED 0.75
Compound (SMILES): COc1ccc2[nH]cc(Cc3n[nH]c(=S)o3)c2c1
InChIKey: JOHVHDJOJYWOJP-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor-2 transfected in CHO cell membranes after 120 mins
Measurement: Ki = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 261.31, ALogP 2.81, HBA 4, HBD 2, PSA 66.84, QED 0.71
Compound (SMILES): COc1ccc2[nH]cc(CCc3n[nH]c(=S)o3)c2c1
InChIKey: PVESIZVQVYYRLJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor-2 transfected in CHO cell membranes after 120 mins
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 275.33, ALogP 3.01, HBA 4, HBD 2, PSA 66.84, QED 0.72
Compound (SMILES): COc1ccc2[nH]cc(Cc3n[nH]c(=O)n3C)c2c1
InChIKey: JNDDZHSVVIYAPH-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor-2 transfected in CHO cell membranes after 120 mins
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 258.28, ALogP 1.19, HBA 4, HBD 2, PSA 75.7, QED 0.74
Compound (SMILES): COc1ccc2[nH]cc(CCc3n[nH]c(=O)n3C)c2c1
InChIKey: ULQXCEHZVVZEFS-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor-2 transfected in CHO cell membranes after 120 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 272.31, ALogP 1.38, HBA 4, HBD 2, PSA 75.7, QED 0.75
Compound (SMILES): CCn1c(Cc2c[nH]c3ccc(OC)cc23)n[nH]c1=S
InChIKey: CDVYKIKHQZXGIL-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor-1 transfected in CHO cell membranes after 120 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 288.38, ALogP 3.04, HBA 4, HBD 2, PSA 58.63, QED 0.73
Compound (SMILES): CCn1c(CCc2c[nH]c3ccc(OC)cc23)n[nH]c1=S
InChIKey: DMYOGSLQJSGABR-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor-1 transfected in CHO cell membranes after 120 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 302.4, ALogP 3.24, HBA 4, HBD 2, PSA 58.63, QED 0.71
Compound (SMILES): CCNc1nnc(Cc2c[nH]c3ccc(OC)cc23)s1
InChIKey: DIDVMNKRIDUMKO-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor-1 transfected in CHO cell membranes after 120 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 288.38, ALogP 3.05, HBA 5, HBD 2, PSA 62.83, QED 0.76
Compound (SMILES): CC1CCN(c2nc(Nc3cc(C4CC4)[nH]n3)c3ccccc3n2)CC1
InChIKey: LWFNQPZJAHBCBC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin)
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 348.45, ALogP 4.21, HBA 5, HBD 2, PSA 69.73, QED 0.74
Compound (SMILES): N[C@@H]1[C@H]2CN(c3nc(Nc4cc(C5CC5)[nH]n4)c4sccc4n3)C[C@@H]12
InChIKey: QXQGBBYXXQZSKI-MSRIBSCDSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin)
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 353.46, ALogP 2.43, HBA 7, HBD 3, PSA 95.75, QED 0.67
Compound (SMILES): NC1CCN(c2nc(Nc3cc(C4CC4)[nH]n3)c3sccc3n2)CC1
InChIKey: DNTNKJATBLJMII-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 355.47, ALogP 2.96, HBA 7, HBD 3, PSA 95.75, QED 0.67
Compound (SMILES): Cc1cc(Nc2nc(N3CCC(N)CC3)nc3ccsc23)n[nH]1
InChIKey: QDORBFXTDCJSLZ-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 329.43, ALogP 2.39, HBA 7, HBD 3, PSA 95.75, QED 0.68
Compound (SMILES): CCc1cc(Nc2nc(N3CCC(N)CC3)nc3ccsc23)n[nH]1
InChIKey: JCYDKLPWPCRSFA-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 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 343.46, ALogP 2.65, HBA 7, HBD 3, PSA 95.75, QED 0.67
Compound (SMILES): CCCc1cc(Nc2nc(N3CCC(N)CC3)nc3ccsc23)n[nH]1
InChIKey: HLDNRRBRAORSQF-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 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 357.49, ALogP 3.04, HBA 7, HBD 3, PSA 95.75, QED 0.65
Compound (SMILES): CC(C)c1cc(Nc2nc(N3CCC(N)CC3)nc3ccsc23)n[nH]1
InChIKey: LQWHMCJXOYWKHQ-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 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 357.49, ALogP 3.21, HBA 7, HBD 3, PSA 95.75, QED 0.66
Compound (SMILES): NC1CCN(c2nc(Nc3cc(C4CCC4)[nH]n3)c3sccc3n2)CC1
InChIKey: YSTUGLLFYZBJAF-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 369.5, ALogP 3.35, HBA 7, HBD 3, PSA 95.75, QED 0.65
Compound (SMILES): NC1CCN(c2nc(Nc3cc(-c4ccccc4)[nH]n3)c3sccc3n2)CC1
InChIKey: NZPFOLFZDZABEC-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 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 391.5, ALogP 3.75, HBA 7, HBD 3, PSA 95.75, QED 0.49
Compound (SMILES): NC1CCN(c2nc(Nc3cc(C4CC4)[nH]n3)c3occc3n2)CC1
InChIKey: DPFLIZFLRMGXAC-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 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 339.4, ALogP 2.49, HBA 7, HBD 3, PSA 108.89, QED 0.67
Compound (SMILES): NC1CCN(c2nccc(Nc3cc(C4CC4)[nH]n3)n2)CC1
InChIKey: GDXPJJSKIKGEOQ-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 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 299.38, ALogP 1.75, HBA 6, HBD 3, PSA 95.75, QED 0.8
Compound (SMILES): NC1CCN(c2cccc(Nc3cc(C4CC4)[nH]n3)n2)CC1
InChIKey: FHIUVWSTDWOTLV-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 = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 298.39, ALogP 2.35, HBA 5, HBD 3, PSA 82.86, QED 0.81
Compound (SMILES): NC1CCN(c2cc(Nc3cc(C4CC4)[nH]n3)ccn2)CC1
InChIKey: UTYDGMDBIPWGOG-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 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 298.39, ALogP 2.35, HBA 5, HBD 3, PSA 82.86, QED 0.81
Compound (SMILES): c1cc(Nc2cc(C3CC3)[nH]n2)nc(NCC2CCNCC2)n1
InChIKey: CKGISEYYRLOYIJ-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 313.41, ALogP 2.23, HBA 6, HBD 4, PSA 90.55, QED 0.65
Compound (SMILES): N[C@H]1CC[C@H](Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)CC1
InChIKey: AONLJIQJHRPQBZ-HAQNSBGRSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 313.41, ALogP 2.5, HBA 6, HBD 4, PSA 104.54, QED 0.68
Compound (SMILES): N[C@H]1CC[C@H](CNc2nccc(Nc3cc(C4CC4)[nH]n3)n2)CC1
InChIKey: TUBDCTXNBUJRCI-AULYBMBSSA-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 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 327.44, ALogP 2.75, HBA 6, HBD 4, PSA 104.54, QED 0.65
Compound (SMILES): N[C@H]1CC[C@@H](CNc2nccc(Nc3cc(C4CC4)[nH]n3)n2)CC1
InChIKey: TUBDCTXNBUJRCI-BJHJDKERSA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 327.44, ALogP 2.75, HBA 6, HBD 4, PSA 104.54, QED 0.65
Compound (SMILES): Nc1ccc(CNc2nccc(Nc3cc(C4CC4)[nH]n3)n2)cn1
InChIKey: LBCUDZVMIGSKCJ-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 = 563 nM (pChEMBL 6.25)
Descriptors: MW 322.38, ALogP 2.41, HBA 7, HBD 4, PSA 117.43, QED 0.55
Compound (SMILES): CNc1ccc(CNc2nccc(Nc3cc(C4CC4)[nH]n3)n2)cn1
InChIKey: XCEVZNDXUCATCI-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 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 336.4, ALogP 2.87, HBA 7, HBD 4, PSA 103.44, QED 0.53
Compound (SMILES): CN(C)c1ccc(CNc2nccc(Nc3cc(C4CC4)[nH]n3)n2)cn1
InChIKey: KZHYWBKXNIOPSG-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 = 907 nM (pChEMBL 6.039999961853027)
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 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 = 144 nM (pChEMBL 6.840000152587891)
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 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 = 120 nM (pChEMBL 6.920000076293945)
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 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 = 961 nM (pChEMBL 6.019999980926514)
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 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 = 1660 nM (pChEMBL 5.78000020980835)
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 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 = 1900 nM (pChEMBL 5.71999979019165)
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 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 = 281 nM (pChEMBL 6.550000190734863)
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 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 = 1109 nM (pChEMBL 5.960000038146973)
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 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 = 362 nM (pChEMBL 6.440000057220459)
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 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 = 272 nM (pChEMBL 6.570000171661377)
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 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 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 408.9, ALogP 4.38, HBA 6, HBD 3, PSA 98.41, QED 0.42
Compound (SMILES): C[C@@H](Nc1nccc(Nc2cc(C3CC3)[nH]n2)n1)c1ccc2[nH]ccc2c1
InChIKey: SGUZXWKWTMWMCR-GFCCVEGCSA-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 359.44, ALogP 4.48, HBA 5, HBD 4, PSA 94.31, QED 0.41
Compound (SMILES): CCCCCCCCS(=O)(=O)Nc1ccc(-c2ccccc2-c2ccccc2)cc1C(=O)O
InChIKey: YOSKKEGBZSZCOZ-UHFFFAOYSA-N
Target: Glycerol-3-phosphate acyltransferase 1, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: Q61586
Assay: Inhibition of GPAT in BALB/c mouse mitochondria using 14C-labeled glycerol-3-phosphate and palmitoyl-CoA incubated for 10 mins by scintillation counting method
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 465.62, ALogP 6.82, HBA 3, HBD 2, PSA 83.47, QED 0.29
Compound (SMILES): CCCCCCCCS(=O)(=O)Nc1ccc(-c2ccc(-c3ccccc3)cc2)cc1C(=O)O
InChIKey: GGYOWTQBNUJGEO-UHFFFAOYSA-N
Target: Glycerol-3-phosphate acyltransferase 1, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: Q61586
Assay: Inhibition of GPAT in BALB/c mouse mitochondria using 14C-labeled glycerol-3-phosphate and palmitoyl-CoA incubated for 10 mins by scintillation counting method
Measurement: IC50 = 29100 nM (pChEMBL 4.539999961853027)
Descriptors: MW 465.62, ALogP 6.82, HBA 3, HBD 2, PSA 83.47, QED 0.29
Compound (SMILES): CCCCCCCCS(=O)(=O)Nc1ccc(-c2ccccc2OC)cc1C(=O)O
InChIKey: XJPWCEFMNUMQCM-UHFFFAOYSA-N
Target: Glycerol-3-phosphate acyltransferase 1, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: Q61586
Assay: Inhibition of GPAT in BALB/c mouse mitochondria using 14C-labeled glycerol-3-phosphate and palmitoyl-CoA incubated for 10 mins by scintillation counting method
Measurement: IC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 419.54, ALogP 5.16, HBA 4, HBD 2, PSA 92.7, QED 0.46
Compound (SMILES): CCCCCCCCS(=O)(=O)Nc1ccc(-c2ccc(OC)cc2)cc1C(=O)O
InChIKey: DBEVLPTVQYUSEN-UHFFFAOYSA-N
Target: Glycerol-3-phosphate acyltransferase 1, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: Q61586
Assay: Inhibition of GPAT in BALB/c mouse mitochondria using 14C-labeled glycerol-3-phosphate and palmitoyl-CoA incubated for 10 mins by scintillation counting method
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 419.54, ALogP 5.16, HBA 4, HBD 2, PSA 92.7, QED 0.46
Compound (SMILES): CCCCCCCCS(=O)(=O)Nc1ccc(-c2ccccc2F)cc1C(=O)O
InChIKey: DEQQUOSHRCEJML-UHFFFAOYSA-N
Target: Glycerol-3-phosphate acyltransferase 1, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: Q61586
Assay: Inhibition of GPAT in BALB/c mouse mitochondria using 14C-labeled glycerol-3-phosphate and palmitoyl-CoA incubated for 10 mins by scintillation counting method
Measurement: IC50 = 34600 nM (pChEMBL 4.460000038146973)
Descriptors: MW 407.51, ALogP 5.29, HBA 3, HBD 2, PSA 83.47, QED 0.5
Compound (SMILES): CCCCCCCCS(=O)(=O)Nc1ccc(-c2cccc(F)c2)cc1C(=O)O
InChIKey: LOZYIJUMKYMRSR-UHFFFAOYSA-N
Target: Glycerol-3-phosphate acyltransferase 1, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: Q61586
Assay: Inhibition of GPAT in BALB/c mouse mitochondria using 14C-labeled glycerol-3-phosphate and palmitoyl-CoA incubated for 10 mins by scintillation counting method
Measurement: IC50 = 37600 nM (pChEMBL 4.420000076293945)
Descriptors: MW 407.51, ALogP 5.29, HBA 3, HBD 2, PSA 83.47, QED 0.5
Compound (SMILES): CCCCCCCCS(=O)(=O)Nc1ccc(-c2ccccc2O)cc1C(=O)O
InChIKey: QEKLKRHJNZEJNW-UHFFFAOYSA-N
Target: Glycerol-3-phosphate acyltransferase 1, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: Q61586
Assay: Inhibition of GPAT in BALB/c mouse mitochondria using 14C-labeled glycerol-3-phosphate and palmitoyl-CoA incubated for 10 mins by scintillation counting method
Measurement: IC50 = 61700 nM (pChEMBL 4.210000038146973)
Descriptors: MW 405.52, ALogP 4.86, HBA 4, HBD 3, PSA 103.7, QED 0.46
Compound (SMILES): CCCCCCCCS(=O)(=O)Nc1ccc(-c2ccc(O)cc2)cc1C(=O)O
InChIKey: LMLRCASNZAWCIL-UHFFFAOYSA-N
Target: Glycerol-3-phosphate acyltransferase 1, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: Q61586
Assay: Inhibition of GPAT in BALB/c mouse mitochondria using 14C-labeled glycerol-3-phosphate and palmitoyl-CoA incubated for 10 mins by scintillation counting method
Measurement: IC50 = 47300 nM (pChEMBL 4.329999923706055)
Descriptors: MW 405.52, ALogP 4.86, HBA 4, HBD 3, PSA 103.7, QED 0.46
Compound (SMILES): CCCCCCCCS(=O)(=O)Nc1cc(C(=O)c2ccc(CCCC)cc2)ccc1C(=O)O
InChIKey: AVPCYXHEIARZRO-UHFFFAOYSA-N
Target: Glycerol-3-phosphate acyltransferase 1, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: Q61586
Assay: Inhibition of GPAT in BALB/c mouse mitochondria using 14C-labeled glycerol-3-phosphate and palmitoyl-CoA incubated for 10 mins by scintillation counting method
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 473.64, ALogP 6.06, HBA 4, HBD 2, PSA 100.54, QED 0.24
Compound (SMILES): CCCCCCCCS(=O)(=O)Nc1cc(C(=O)c2ccc(-c3ccccc3)cc2)ccc1C(=O)O
InChIKey: KKIIOGKYQQVAGW-UHFFFAOYSA-N
Target: Glycerol-3-phosphate acyltransferase 1, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: Q61586
Assay: Inhibition of GPAT in BALB/c mouse mitochondria using 14C-labeled glycerol-3-phosphate and palmitoyl-CoA incubated for 10 mins by scintillation counting method
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 493.63, ALogP 6.39, HBA 4, HBD 2, PSA 100.54, QED 0.21
Compound (SMILES): CCCCCCCCS(=O)(=O)Nc1cc(/C=C/c2ccccc2)ccc1C(=O)O
InChIKey: GWHNNQAFFKMPCA-BUHFOSPRSA-N
Target: Glycerol-3-phosphate acyltransferase 1, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: Q61586
Assay: Inhibition of GPAT in BALB/c mouse mitochondria using 14C-labeled glycerol-3-phosphate and palmitoyl-CoA incubated for 10 mins by scintillation counting method
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 415.56, ALogP 5.66, HBA 3, HBD 2, PSA 83.47, QED 0.35
Compound (SMILES): CCCCCCCCS(=O)(=O)Nc1cc(/C=C/c2ccc(OC)cc2)ccc1C(=O)O
InChIKey: OEDUWRRGJURPEY-MDZDMXLPSA-N
Target: Glycerol-3-phosphate acyltransferase 1, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: Q61586
Assay: Inhibition of GPAT in BALB/c mouse mitochondria using 14C-labeled glycerol-3-phosphate and palmitoyl-CoA incubated for 10 mins by scintillation counting method
Measurement: IC50 = 38700 nM (pChEMBL 4.409999847412109)
Descriptors: MW 445.58, ALogP 5.67, HBA 4, HBD 2, PSA 92.7, QED 0.31
Compound (SMILES): CCCCCCCCS(=O)(=O)Nc1cc(CCc2ccccc2)ccc1C(=O)O
InChIKey: ALJPPZVDSMXJKY-UHFFFAOYSA-N
Target: Glycerol-3-phosphate acyltransferase 1, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: Q61586
Assay: Inhibition of GPAT in BALB/c mouse mitochondria using 14C-labeled glycerol-3-phosphate and palmitoyl-CoA incubated for 10 mins by scintillation counting method
Measurement: IC50 = 37500 nM (pChEMBL 4.429999828338623)
Descriptors: MW 417.57, ALogP 5.27, HBA 3, HBD 2, PSA 83.47, QED 0.43
Compound (SMILES): CCCCCCCCS(=O)(=O)Nc1cc(CCc2ccc(OC)cc2)ccc1C(=O)O
InChIKey: FREFJEUOHIOQKH-UHFFFAOYSA-N
Target: Glycerol-3-phosphate acyltransferase 1, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: Q61586
Assay: Inhibition of GPAT in BALB/c mouse mitochondria using 14C-labeled glycerol-3-phosphate and palmitoyl-CoA incubated for 10 mins by scintillation counting method
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 447.6, ALogP 5.28, HBA 4, HBD 2, PSA 92.7, QED 0.38
Compound (SMILES): CCCCCCCCS(=O)(=O)Nc1ccc(C(=O)c2ccc(CCCC)cc2)cc1C(=O)O
InChIKey: HPQLAILIYABCJI-UHFFFAOYSA-N
Target: Glycerol-3-phosphate acyltransferase 1, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: Q61586
Assay: Inhibition of GPAT in BALB/c mouse mitochondria using 14C-labeled glycerol-3-phosphate and palmitoyl-CoA incubated for 10 mins by scintillation counting method
Measurement: IC50 = 31700 nM (pChEMBL 4.5)
Descriptors: MW 473.64, ALogP 6.06, HBA 4, HBD 2, PSA 100.54, QED 0.24
Compound (SMILES): CCCCCCCCS(=O)(=O)Nc1ccc(C(=O)c2ccc(-c3ccccc3)cc2)cc1C(=O)O
InChIKey: MUWZVJYCNUYDJR-UHFFFAOYSA-N
Target: Glycerol-3-phosphate acyltransferase 1, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: Q61586
Assay: Inhibition of GPAT in BALB/c mouse mitochondria using 14C-labeled glycerol-3-phosphate and palmitoyl-CoA incubated for 10 mins by scintillation counting method
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 493.63, ALogP 6.39, HBA 4, HBD 2, PSA 100.54, QED 0.21
Compound (SMILES): CCCCCCCCS(=O)(=O)Nc1ccc(C(=O)c2ccccc2OC)cc1C(=O)O
InChIKey: KAZGVJTVWLRYEA-UHFFFAOYSA-N
Target: Glycerol-3-phosphate acyltransferase 1, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: Q61586
Assay: Inhibition of GPAT in BALB/c mouse mitochondria using 14C-labeled glycerol-3-phosphate and palmitoyl-CoA incubated for 10 mins by scintillation counting method
Measurement: IC50 = 59200 nM (pChEMBL 4.230000019073486)
Descriptors: MW 447.55, ALogP 4.73, HBA 5, HBD 2, PSA 109.77, QED 0.34
Compound (SMILES): CCCCCCCCS(=O)(=O)Nc1ccc(C(=O)c2ccc(OC)cc2)cc1C(=O)O
InChIKey: OXLDWMDAVSBCNR-UHFFFAOYSA-N
Target: Glycerol-3-phosphate acyltransferase 1, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: Q61586
Assay: Inhibition of GPAT in BALB/c mouse mitochondria using 14C-labeled glycerol-3-phosphate and palmitoyl-CoA incubated for 10 mins by scintillation counting method
Measurement: IC50 = 44300 nM (pChEMBL 4.349999904632568)
Descriptors: MW 447.55, ALogP 4.73, HBA 5, HBD 2, PSA 109.77, QED 0.34
Compound (SMILES): CCCCCCCCS(=O)(=O)Nc1ccc(/C=C/c2ccccc2)cc1C(=O)O
InChIKey: QSLDVMZUNGRMAP-BUHFOSPRSA-N
Target: Glycerol-3-phosphate acyltransferase 1, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: Q61586
Assay: Inhibition of GPAT in BALB/c mouse mitochondria using 14C-labeled glycerol-3-phosphate and palmitoyl-CoA incubated for 10 mins by scintillation counting method
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 415.56, ALogP 5.66, HBA 3, HBD 2, PSA 83.47, QED 0.35
Compound (SMILES): CCCCCCCCS(=O)(=O)Nc1ccc(/C=C/c2ccc(OC)cc2)cc1C(=O)O
InChIKey: GPDDCJPCMKFZDR-MDZDMXLPSA-N
Target: Glycerol-3-phosphate acyltransferase 1, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: Q61586
Assay: Inhibition of GPAT in BALB/c mouse mitochondria using 14C-labeled glycerol-3-phosphate and palmitoyl-CoA incubated for 10 mins by scintillation counting method
Measurement: IC50 = 37100 nM (pChEMBL 4.429999828338623)
Descriptors: MW 445.58, ALogP 5.67, HBA 4, HBD 2, PSA 92.7, QED 0.31
Compound (SMILES): CCCCCCCCS(=O)(=O)Nc1ccc(CCc2ccccc2)cc1C(=O)O
InChIKey: NMXIGRDWSRATAS-UHFFFAOYSA-N
Target: Glycerol-3-phosphate acyltransferase 1, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: Q61586
Assay: Inhibition of GPAT in BALB/c mouse mitochondria using 14C-labeled glycerol-3-phosphate and palmitoyl-CoA incubated for 10 mins by scintillation counting method
Measurement: IC50 = 37500 nM (pChEMBL 4.429999828338623)
Descriptors: MW 417.57, ALogP 5.27, HBA 3, HBD 2, PSA 83.47, QED 0.43
Compound (SMILES): CCCCCCCCS(=O)(=O)Nc1ccc(CCc2ccc(OC)cc2)cc1C(=O)O
InChIKey: DSZRQGYRJZTMIO-UHFFFAOYSA-N
Target: Glycerol-3-phosphate acyltransferase 1, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: Q61586
Assay: Inhibition of GPAT in BALB/c mouse mitochondria using 14C-labeled glycerol-3-phosphate and palmitoyl-CoA incubated for 10 mins by scintillation counting method
Measurement: IC50 = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 447.6, ALogP 5.28, HBA 4, HBD 2, PSA 92.7, QED 0.38
Compound (SMILES): C#CCOc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)cc1
InChIKey: RMFORDZLPNJVBB-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase-2 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 = 51600 nM (pChEMBL 4.289999961853027)
Descriptors: MW 462.56, ALogP 4.54, HBA 5, HBD 2, PSA 73.07, QED 0.38
Compound (SMILES): C#CCCCCOc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)cc1
InChIKey: MXQUFOIOSKVEHA-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 504.64, ALogP 5.71, HBA 5, HBD 2, PSA 73.07, QED 0.21
Compound (SMILES): C#CCCCCCCCCCOc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)cc1
InChIKey: IYJAAOHJSFVWHK-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 574.77, ALogP 7.66, HBA 5, HBD 2, PSA 73.07, QED 0.11
Compound (SMILES): C#CCOCCCCOc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)cc1
InChIKey: PKUHMWWBDBCXEG-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 534.66, ALogP 5.33, HBA 6, HBD 2, PSA 82.3, QED 0.19
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: 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 = 6 nM (pChEMBL 8.220000267028809)
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](N)Cc2c[nH]c3ccccc23)cc1.Cl
InChIKey: NLSAZEXQULHWNP-VQIWEWKSSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 451.57, ALogP 4.84, HBA 5, HBD 2, PSA 81.75, QED 0.34
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: 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 = 828 nM (pChEMBL 6.079999923706055)
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: 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 = 411 nM (pChEMBL 6.389999866485596)
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: 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 = 222 nM (pChEMBL 6.650000095367432)
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: Displacement of 125I-[His9]-ghrelin from human GHSR1a expressed in LLC-PK1 cells by competitive binding assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
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: Displacement of 125I-[His9]-ghrelin from human GHSR1a expressed in LLC-PK1 cells by competitive binding assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
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: Displacement of 125I-[His9]-ghrelin from human GHSR1a expressed in LLC-PK1 cells by competitive binding assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
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: Displacement of 125I-[His9]-ghrelin from human GHSR1a expressed in LLC-PK1 cells by competitive binding assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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: Displacement of 125I-[His9]-ghrelin from human GHSR1a expressed in LLC-PK1 cells by competitive binding assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
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: Displacement of 125I-[His9]-ghrelin from human GHSR1a expressed in LLC-PK1 cells by competitive binding assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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: Displacement of 125I-[His9]-ghrelin from human GHSR1a expressed in LLC-PK1 cells by competitive binding assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
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: Displacement of 125I-[His9]-ghrelin from human GHSR1a expressed in LLC-PK1 cells by competitive binding assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
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: Displacement of 125I-[His9]-ghrelin from human GHSR1a expressed in LLC-PK1 cells by competitive binding assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
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: Displacement of 125I-[His9]-ghrelin from human GHSR1a expressed in LLC-PK1 cells by competitive binding assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
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: Displacement of 125I-[His9]-ghrelin from human GHSR1a expressed in LLC-PK1 cells by competitive binding assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
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: Displacement of 125I-[His9]-ghrelin from human GHSR1a expressed in LLC-PK1 cells by competitive binding assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
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: Displacement of 125I-[His9]-ghrelin from human GHSR1a expressed in LLC-PK1 cells by competitive binding assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
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: Displacement of 125I-[His9]-ghrelin from human GHSR1a expressed in LLC-PK1 cells by competitive binding assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
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: Displacement of 125I-[His9]-ghrelin from human GHSR1a expressed in LLC-PK1 cells by competitive binding assay
Measurement: IC50 = 100 nM (pChEMBL 7)
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) by electrophysiological assay
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 349.82, ALogP 4.34, HBA 3, HBD 2, PSA 68.01, QED 0.72
Compound (SMILES): CN1c2ccc(Cl)cc2CCc2cc(-c3cccc(C(N)=O)n3)ccc21
InChIKey: NOHUFCHXXKZLQG-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 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 363.85, ALogP 4.37, HBA 3, HBD 1, PSA 59.22, QED 0.74
Compound (SMILES): CCN1c2ccc(Cl)cc2CCc2cc(-c3cccc(C(N)=O)n3)ccc21
InChIKey: QLZVMWKHFUDCAB-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.88, ALogP 4.76, HBA 3, HBD 1, PSA 59.22, 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) by electrophysiological assay
Measurement: Ki = 3030 nM (pChEMBL 5.519999980926514)
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) by electrophysiological assay
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 414.43, ALogP 4.66, HBA 4, HBD 2, PSA 56.59, QED 0.65
Compound (SMILES): OC[C@@H](O)c1cccc(-c2ccc3c(c2)CNc2cc(C(F)(F)F)ccc2O3)n1
InChIKey: RDPGKISHEJTYKG-GOSISDBHSA-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 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 402.37, ALogP 4.51, HBA 5, HBD 3, PSA 74.61, QED 0.6
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) by electrophysiological assay
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 416.4, ALogP 4.54, HBA 5, HBD 2, PSA 65.82, QED 0.66
Compound (SMILES): NC(=O)CN1Cc2cc(-c3cccc([C@H](O)CO)n3)ccc2Oc2ccc(C(F)(F)F)cc21
InChIKey: JWEWFBLIDVBDDL-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 459.42, ALogP 3.39, HBA 6, HBD 3, PSA 108.91, QED 0.54
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) by electrophysiological assay
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 416.4, ALogP 4.54, HBA 5, HBD 2, PSA 65.82, QED 0.66