lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1nccc(-c2ncn(Cc3ccc(C(N)=O)cc3)c2-c2ccc(F)cc2)n1
InChIKey: LNNCBANSEJIESU-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of GST fused human recombinant ALK5 expressed in Sf9 cells by radioisotopic protein kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 403.42, ALogP 3.3, HBA 6, HBD 1, PSA 95.92, QED 0.53
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(N[C@H]3CC[C@H](O)CC3)c2)[nH]1
InChIKey: RIUIKECKXLBHOP-QAQDUYKDSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 398.51, ALogP 4.72, HBA 5, HBD 3, PSA 73.83, QED 0.54
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(OCc3ccccc3)c2)[nH]1
InChIKey: YNOFWAGLYQYOOD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 391.47, ALogP 5.58, HBA 4, HBD 1, PSA 50.8, QED 0.44
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(OC(C)c3ccccc3)c2)[nH]1
InChIKey: OCMPQLHIFUTCQA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 639 nM (pChEMBL 6.190000057220459)
Descriptors: MW 405.5, ALogP 6.14, HBA 4, HBD 1, PSA 50.8, QED 0.39
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(Oc3ccc(C)cc3)c2)[nH]1
InChIKey: FKVMXCJHYUFCJI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 391.47, ALogP 6.1, HBA 4, HBD 1, PSA 50.8, QED 0.42
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(CN3CCCC3)cc2)nn1Cc1cc(Cl)ccc1OCc1ccccc1.Cl
InChIKey: KRBGCBWTPGZXBL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [H3PGE2 from human EP1 receptor expressed in CHOK1 cells
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 515.06, ALogP 6.32, HBA 5, HBD 1, PSA 59.39, QED 0.28
Compound (SMILES): CCSc1cc(-c2[nH]c(SC)nc2-c2ccc(F)cc2)ccn1
InChIKey: YDZIRFOTAHFWMI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 345.47, ALogP 5.11, HBA 4, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(N[C@H](C)c3ccccc3)c2)n1C
InChIKey: MQFHPDFEZJZDIR-MRXNPFEDSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 418.54, ALogP 6.18, HBA 5, HBD 1, PSA 42.74, QED 0.38
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(N[C@@H](C)c3ccccc3)c2)n1C
InChIKey: MQFHPDFEZJZDIR-INIZCTEOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 418.54, ALogP 6.18, HBA 5, HBD 1, PSA 42.74, QED 0.38
Compound (SMILES): COCCn1c(SC)nc(-c2ccc(F)cc2)c1-c1ccnc(NC2CCCCC2)c1
InChIKey: OOKDYIKDKLFLOG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 440.59, ALogP 5.86, HBA 6, HBD 1, PSA 51.97, QED 0.44
Compound (SMILES): COCCn1c(SC)nc(-c2ccc(F)cc2)c1-c1ccnc(NC[C@H]2CCCC[C@@H]2O)c1
InChIKey: DSGCQNZZSGRDRJ-CTNGQTDRSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 470.61, ALogP 5.08, HBA 7, HBD 2, PSA 72.2, QED 0.42
Compound (SMILES): COCCn1c(SC)nc(-c2ccc(F)cc2)c1-c1ccnc(NC2CCOCC2)c1
InChIKey: VNBMSIFWXYVAOE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 442.56, ALogP 4.71, HBA 7, HBD 1, PSA 61.2, QED 0.51
Compound (SMILES): CC(=O)Nc1ccc(OCc2cc3cnc(C#N)nc3n2CCC2CCCCC2)cc1
InChIKey: GEIVDSPUYNJTLV-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 417.51, ALogP 4.81, HBA 6, HBD 1, PSA 92.83, QED 0.6
Compound (SMILES): COCCn1c(SC)nc(-c2ccc(F)cc2)c1-c1ccnc(NCC(C)O)c1
InChIKey: FUVQIMGBMUYTHK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 416.52, ALogP 3.91, HBA 7, HBD 2, PSA 72.2, QED 0.52
Compound (SMILES): CN(C)CCCOc1ccc(CN2CC[C@@H](NC(=O)c3ccc(Br)cc3)C2)cc1
InChIKey: FBJCHFHVYRMSBS-OAQYLSRUSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [I125]hU2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 460.42, ALogP 3.78, HBA 4, HBD 1, PSA 44.81, QED 0.58
Compound (SMILES): CN1CCC(N(C)C(=O)N2CC(c3cc(F)ccc3F)=C[C@H]2c2ccccc2)CC1
InChIKey: ZQSDLUMGBYOLJF-QHCPKHFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEL cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 411.5, ALogP 4.55, HBA 2, HBD 0, PSA 26.79, QED 0.74
Compound (SMILES): N[C@@H](C[C@@H](CO)C(=O)O)C(=O)O
InChIKey: GZEURHPPKFNBRU-IMJSIDKUSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Inhibition of [3H]D-Asp uptake at human EAAT3 in HEK293 cells
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 177.16, ALogP -1.52, HBA 4, HBD 4, PSA 120.85, QED 0.4
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NCc3cccc4ccccc34)c2)[nH]1
InChIKey: AHRXEPUOUQLFCZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 440.55, ALogP 6.77, HBA 4, HBD 2, PSA 53.6, QED 0.29
Compound (SMILES): CC(C)(C(=O)O)c1cs/c(=N/C(=O)CS(=O)(=O)c2ccccc2)n1O
InChIKey: CJKDCLDGIPWZCM-JQIJEIRASA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human PHD2 assessed as hydroxylation of Pro564 in human HIF-1alpha by TR-FRET assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 384.44, ALogP 1.05, HBA 7, HBD 2, PSA 126.03, QED 0.74
Compound (SMILES): Cc1s/c(=N/C(=O)CS(=O)(=O)c2ccccc2)n(O)c1CC(=O)O
InChIKey: BEHXCWRYSQGYSL-CCEZHUSRSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human PHD2 assessed as hydroxylation of Pro564 in human HIF-1alpha by TR-FRET assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 370.41, ALogP 0.62, HBA 7, HBD 2, PSA 126.03, QED 0.74
Compound (SMILES): O=C(O)CCc1cs/c(=N/C(=O)CS(=O)(=O)c2ccccc2)n1O
InChIKey: KJAITEDWRZRMFW-CCEZHUSRSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human PHD2 assessed as hydroxylation of Pro564 in human HIF-1alpha by TR-FRET assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 370.41, ALogP 0.71, HBA 7, HBD 2, PSA 126.03, QED 0.72
Compound (SMILES): O=C(O)Cc1cs/c(=N/C(=O)CSc2ccccc2)n1O
InChIKey: HCEZPJWOKNYPAY-BUHFOSPRSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human PHD2 assessed as hydroxylation of Pro564 in human HIF-1alpha by TR-FRET assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 324.38, ALogP 1.63, HBA 6, HBD 2, PSA 91.89, QED 0.64
Compound (SMILES): O=C(O)Cc1cs/c(=N/C(=O)CS(=O)(=O)c2ccc(-c3ccccc3)cc2)n1O
InChIKey: DFMZDLJCFGHJJM-FMQUCBEESA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human PHD2 assessed as hydroxylation of Pro564 in human HIF-1alpha by TR-FRET assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 432.48, ALogP 1.98, HBA 7, HBD 2, PSA 126.03, QED 0.57
Compound (SMILES): O=C(O)Cc1cs/c(=N/C(=O)CS(=O)(=O)Cc2ccccc2)n1O
InChIKey: PVEPUCGUTQMGBI-CCEZHUSRSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human PHD2 assessed as hydroxylation of Pro564 in human HIF-1alpha by TR-FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 370.41, ALogP 0.46, HBA 7, HBD 2, PSA 126.03, QED 0.71
Compound (SMILES): CC(C)(C)c1ccc(CS(=O)(=O)CC(=O)/N=c2/scc(CC(=O)O)n2O)cc1
InChIKey: POIZOEYDEHXVML-HTXNQAPBSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human PHD2 assessed as hydroxylation of Pro564 in human HIF-1alpha by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 426.52, ALogP 1.75, HBA 7, HBD 2, PSA 126.03, QED 0.68
Compound (SMILES): C/C1=C\[C@H]2OC(=O)[C@@H](C)[C@@H]2CC/C(C)=C/CC1
InChIKey: OVDMFKGCVWVONO-BSTGVKIKSA-N
Target: Taste receptor type 2 member 46 (SINGLE PROTEIN), Homo sapiens
UniProt: P59540
Assay: Agonist activity at recombinant human N-terminal rat ST3 receptor-fused TAS2R46 expressed in HEK293T cells co-expressing Galpha16gust44 assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 234.34, ALogP 3.63, HBA 2, HBD 0, PSA 26.3, QED 0.47
Compound (SMILES): CCCCNC(=O)c1cccc(NC(=O)CCCCCNc2ncnc3[nH]cnc23)c1
InChIKey: WOYITRCGMUXUDE-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase A
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 423.52, ALogP 3.49, HBA 6, HBD 4, PSA 124.69, QED 0.33
Compound (SMILES): CCCCCCNc1ncnc2[nH]cnc12
InChIKey: SSVCRPKUKBLUMH-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase A
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 219.29, ALogP 2.35, HBA 4, HBD 2, PSA 66.49, QED 0.73
Compound (SMILES): O=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(C(=O)C2CCCC2)CC1
InChIKey: FMZBOHDOXHDWPM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 444.54, ALogP 2.99, HBA 4, HBD 1, PSA 86.37, QED 0.67
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NCc3ccco3)c2)[nH]1
InChIKey: PSYRSLQDJLAJOM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 380.45, ALogP 5.2, HBA 5, HBD 2, PSA 66.74, QED 0.45
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NCc3ccc(C)o3)c2)[nH]1
InChIKey: XLPWYPHKMOOTRW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 394.48, ALogP 5.51, HBA 5, HBD 2, PSA 66.74, QED 0.42
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NCc3ccccn3)c2)[nH]1
InChIKey: CTWBNJIOGRXTHT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 391.48, ALogP 5.01, HBA 5, HBD 2, PSA 66.49, QED 0.45
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NCc3cccnc3)c2)[nH]1
InChIKey: VWNPCLVIVGWXHL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 391.48, ALogP 5.01, HBA 5, HBD 2, PSA 66.49, QED 0.45
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NCc3ccncc3)c2)[nH]1
InChIKey: ICFASJPUVIHWHD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 391.48, ALogP 5.01, HBA 5, HBD 2, PSA 66.49, QED 0.45
Compound (SMILES): CSc1nc(-c2cccc(C(F)(F)F)c2)c(-c2ccnc(NCC(C)c3ccccc3)c2)[nH]1
InChIKey: BYIAYENVBGBGEU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 468.55, ALogP 7.1, HBA 4, HBD 2, PSA 53.6, QED 0.28
Compound (SMILES): CSc1nc(-c2cccc(C(F)(F)F)c2)c(-c2ccnc(NC(C)CCc3ccccc3)c2)[nH]1
InChIKey: HWFPDESMUYPUDR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 482.58, ALogP 7.31, HBA 4, HBD 2, PSA 53.6, QED 0.26
Compound (SMILES): CSc1nc(-c2cccc(C(F)(F)F)c2)c(-c2ccnc(NCc3cccs3)c2)[nH]1
InChIKey: YATJLVWJXJHVEQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 446.52, ALogP 6.55, HBA 5, HBD 2, PSA 53.6, QED 0.33
Compound (SMILES): CSc1nc(-c2cccc(C(F)(F)F)c2)c(-c2ccnc(NCc3ccco3)c2)[nH]1
InChIKey: JURPACTVXHEKKU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 430.46, ALogP 6.08, HBA 5, HBD 2, PSA 66.74, QED 0.36
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NCC3CCCCC3)c2)[nH]1
InChIKey: OMQTXNJFSQCJLQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 396.54, ALogP 5.99, HBA 4, HBD 2, PSA 53.6, QED 0.5
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(N[C@H](C)C3CCCCC3)c2)[nH]1
InChIKey: CWKBMMKCFAOXDL-OAHLLOKOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 410.56, ALogP 6.38, HBA 4, HBD 2, PSA 53.6, QED 0.46
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(N[C@@H](C)C3CCCCC3)c2)[nH]1
InChIKey: CWKBMMKCFAOXDL-HNNXBMFYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 410.56, ALogP 6.38, HBA 4, HBD 2, PSA 53.6, QED 0.46
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC3CCCCC3)c2)[nH]1
InChIKey: GXEBQLXMNHUVPU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 382.51, ALogP 5.74, HBA 4, HBD 2, PSA 53.6, QED 0.55
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC3CCCCC3C)c2)[nH]1
InChIKey: VNHJCXJKLPDTIE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 396.54, ALogP 5.99, HBA 4, HBD 2, PSA 53.6, QED 0.52
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NCCC(C)C)c2)[nH]1
InChIKey: UTFWSNFONAULOH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 370.5, ALogP 5.46, HBA 4, HBD 2, PSA 53.6, QED 0.54
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NCCC(C)(C)C)c2)[nH]1
InChIKey: PYABQMKNAGBVRV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 384.52, ALogP 5.85, HBA 4, HBD 2, PSA 53.6, QED 0.52
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)C(C)C)c2)[nH]1
InChIKey: ZUDZFZSAHJQBSP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 370.5, ALogP 5.46, HBA 4, HBD 2, PSA 53.6, QED 0.57
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)C(C)(C)C)c2)[nH]1
InChIKey: PWYDICGYFWJJKJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 384.52, ALogP 5.85, HBA 4, HBD 2, PSA 53.6, QED 0.54
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)CC(C)C)c2)[nH]1
InChIKey: KSNACPNQHCSZJH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 384.52, ALogP 5.85, HBA 4, HBD 2, PSA 53.6, QED 0.5
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)CO)c2)[nH]1
InChIKey: QZPGMBTVZASOSS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 358.44, ALogP 3.79, HBA 5, HBD 3, PSA 73.83, QED 0.58
Compound (SMILES): CCC(CO)Nc1cc(-c2[nH]c(SC)nc2-c2ccc(F)cc2)ccn1
InChIKey: MVGCHYPFKGXJLN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 372.47, ALogP 4.18, HBA 5, HBD 3, PSA 73.83, QED 0.54
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(CO)C(C)C)c2)[nH]1
InChIKey: NIDKGCPDHANJIH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 386.5, ALogP 4.43, HBA 5, HBD 3, PSA 73.83, QED 0.52
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NCCCO)c2)[nH]1
InChIKey: VDARZOYUPHNIMA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 358.44, ALogP 3.79, HBA 5, HBD 3, PSA 73.83, QED 0.44
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC3CCOCC3)c2)[nH]1
InChIKey: PPSHLZKKNUFIFL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 384.48, ALogP 4.59, HBA 5, HBD 2, PSA 62.83, QED 0.63
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(OCc3cccs3)c2)[nH]1
InChIKey: MJLOGJAOUOAHCP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 397.5, ALogP 5.64, HBA 5, HBD 1, PSA 50.8, QED 0.43
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(OCC3CCCO3)c2)[nH]1
InChIKey: QJYRCOUSDADLAD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 385.46, ALogP 4.56, HBA 5, HBD 1, PSA 60.03, QED 0.63
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(OC(C)CCCC(C)C)c2)[nH]1
InChIKey: STAFTLRPNZZRCJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 641 nM (pChEMBL 6.190000057220459)
Descriptors: MW 413.56, ALogP 6.59, HBA 4, HBD 1, PSA 50.8, QED 0.4
Compound (SMILES): COCCn1c(SC)nc(-c2ccc(F)cc2)c1-c1ccnc(N[C@H](C)c2ccccc2)c1
InChIKey: WXFZPNQLVUNFGP-GOSISDBHSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 462.59, ALogP 6.29, HBA 6, HBD 1, PSA 51.97, QED 0.3
Compound (SMILES): COCCn1c(SC)nc(-c2ccc(F)cc2)c1-c1ccnc(N[C@@H](C)c2ccccc2)c1
InChIKey: WXFZPNQLVUNFGP-SFHVURJKSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 462.59, ALogP 6.29, HBA 6, HBD 1, PSA 51.97, QED 0.3
Compound (SMILES): COCCn1c(SC)nc(-c2ccc(F)cc2)c1-c1ccnc(Nc2ccccc2)c1
InChIKey: SEAFXFMGEABCIG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 434.54, ALogP 5.86, HBA 6, HBD 1, PSA 51.97, QED 0.35
Compound (SMILES): COCCn1c(SC)nc(-c2ccc(F)cc2)c1-c1ccnc(N[C@H](C)C2CCCCC2)c1
InChIKey: MEKDXEZSIOAKHN-GOSISDBHSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 468.64, ALogP 6.5, HBA 6, HBD 1, PSA 51.97, QED 0.36
Compound (SMILES): COCCn1c(SC)nc(-c2ccc(F)cc2)c1-c1ccnc(N[C@H]2CC[C@H](O)CC2)c1
InChIKey: MQODTQGAXIVAQR-MXVIHJGJSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 456.59, ALogP 4.83, HBA 7, HBD 2, PSA 72.2, QED 0.47
Compound (SMILES): COCCn1c(SC)nc(-c2ccc(F)cc2)c1-c1ccnc(NC2CCCC[C@H]2O)c1
InChIKey: ORMKWTCPKNAMDO-GFOWMXPYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 456.59, ALogP 4.83, HBA 7, HBD 2, PSA 72.2, QED 0.47
Compound (SMILES): COCCn1c(SC)nc(-c2ccc(F)cc2)c1-c1ccnc(NC(C)CO)c1
InChIKey: QTZXGNPKDGLIOA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 416.52, ALogP 3.91, HBA 7, HBD 2, PSA 72.2, QED 0.52
Compound (SMILES): COCCn1c(SC)nc(-c2ccc(F)cc2)c1-c1ccnc(N[C@H](C)CO)c1
InChIKey: QTZXGNPKDGLIOA-CQSZACIVSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 416.52, ALogP 3.91, HBA 7, HBD 2, PSA 72.2, QED 0.52
Compound (SMILES): O=C(O)Cc1cs/c(=N/C(=O)COc2ccccc2)n1O
InChIKey: QXVSJDRBRXTZGV-BUHFOSPRSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human PHD2 assessed as hydroxylation of Pro564 in human HIF-1alpha by TR-FRET assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 308.31, ALogP 0.92, HBA 6, HBD 2, PSA 101.12, QED 0.8
Compound (SMILES): O=C(O)Cc1cs/c(=N/C(=O)CNc2ccccc2)n1O
InChIKey: NJSNKFYDVMTNFL-FYWRMAATSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human PHD2 assessed as hydroxylation of Pro564 in human HIF-1alpha by TR-FRET assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 307.33, ALogP 0.95, HBA 6, HBD 3, PSA 103.92, QED 0.71
Compound (SMILES): O=C(O)Cc1cs/c(=N/C(=O)CCc2ccccc2)n1O
InChIKey: XJRQAFGUSSLTJF-CCEZHUSRSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human PHD2 assessed as hydroxylation of Pro564 in human HIF-1alpha by TR-FRET assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 306.34, ALogP 1.47, HBA 5, HBD 2, PSA 91.89, QED 0.82
Compound (SMILES): CS(=O)(=O)CC(=O)/N=c1/scc(CC(=O)O)n1O
InChIKey: LJVAVRBIRBGPMS-CMDGGOBGSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human PHD2 assessed as hydroxylation of Pro564 in human HIF-1alpha by TR-FRET assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 294.31, ALogP -1.11, HBA 7, HBD 2, PSA 126.03, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)CC(=O)/N=c2/scc(CC(=O)O)n2O)cc1
InChIKey: WUMVYJPSOCPEJQ-CCEZHUSRSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human PHD2 assessed as hydroxylation of Pro564 in human HIF-1alpha by TR-FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 370.41, ALogP 0.62, HBA 7, HBD 2, PSA 126.03, QED 0.74
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)CC(=O)/N=c2/scc(CC(=O)O)n2O)cc1
InChIKey: VDXRZOAQULNOFH-FBMGVBCBSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human PHD2 assessed as hydroxylation of Pro564 in human HIF-1alpha by TR-FRET assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 412.49, ALogP 1.61, HBA 7, HBD 2, PSA 126.03, QED 0.72
Compound (SMILES): COc1ccc2c3c(n(CCCN(C)C)c2c1)C(C)=NCC3
InChIKey: VUKPSBWDTNCHJB-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi recombinant trypanothione reductase
Measurement: Ki = 35100 nM (pChEMBL 4.460000038146973)
Descriptors: MW 299.42, ALogP 2.97, HBA 4, HBD 0, PSA 29.76, QED 0.85
Compound (SMILES): CCSC(=S)SCC(=O)c1ccc(C(=O)Nc2ccccc2)cc1
InChIKey: AMBOWCFENLDTBA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 27900 nM (pChEMBL 4.550000190734863)
Descriptors: MW 375.54, ALogP 4.89, HBA 5, HBD 1, PSA 46.17, QED 0.58
Compound (SMILES): CCSC(=S)SCC(=O)c1cccc(NC(=O)c2ccccc2)c1
InChIKey: TUVQCBOXOZAGTR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 expressed in HEK293 cells using variable substrate concentration by Lineweaver-Burke plot
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 375.54, ALogP 4.89, HBA 5, HBD 1, PSA 46.17, QED 0.58
Compound (SMILES): CCSC(=S)SCC(=O)c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: VPOQFCLYDWBHAC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 375.54, ALogP 4.89, HBA 5, HBD 1, PSA 46.17, QED 0.58
Compound (SMILES): CCSC(=S)SCC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIKey: JNOFCFLOICBBCN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 411.6, ALogP 4.44, HBA 6, HBD 1, PSA 63.24, QED 0.54
Compound (SMILES): CCSC(=S)SCC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIKey: GUGUEEIYRWQGRW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 411.6, ALogP 4.44, HBA 6, HBD 1, PSA 63.24, QED 0.54
Compound (SMILES): Nc1nc2c(cnn2CCc2ccc(-c3ccccc3)cc2)c2nc(-c3ccco3)nn12
InChIKey: UFROJDFLPLJFOY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 421.46, ALogP 4.23, HBA 8, HBD 1, PSA 100.06, QED 0.45
Compound (SMILES): COc1ccc(-c2ccc(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)cc2)cc1
InChIKey: RDDAZCQWEKJYCD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 451.49, ALogP 4.23, HBA 9, HBD 1, PSA 109.29, QED 0.4
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2ncnc3c2ccn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: KCJIXAFHIPJKFR-ATNYBXOESA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Binding affinity to purified Toxoplasma gondii adenosine kinase
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 418.43, ALogP 1.24, HBA 10, HBD 3, PSA 143.77, QED 0.23
Compound (SMILES): N#Cc1ccc(CSc2ncnc3c2ccn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: KRGDTLCHPMFLMT-YKTARERQSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Binding affinity to purified Toxoplasma gondii adenosine kinase
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 398.44, ALogP 1.21, HBA 9, HBD 3, PSA 124.42, QED 0.43
Compound (SMILES): COC(=O)c1ccc(CSc2ncnc3c2ccn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: YQBGKBNMFIMFAY-YKTARERQSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Binding affinity to purified Toxoplasma gondii adenosine kinase
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 431.47, ALogP 1.12, HBA 10, HBD 3, PSA 126.93, QED 0.3
Compound (SMILES): Cc1ccc(CSc2ncnc3c2ccn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: IJASPLNBAZAFJC-YKTARERQSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Binding affinity to purified Toxoplasma gondii adenosine kinase
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 387.46, ALogP 1.64, HBA 8, HBD 3, PSA 100.63, QED 0.45
Compound (SMILES): COC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: WWHYODNLUNCVDI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BchE by Ellman's assay
Measurement: Ki = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 257.31, ALogP 4.06, HBA 3, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): CCOC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: YEKBBCHBTPXNKK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BchE by Ellman's assay
Measurement: Ki = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 271.34, ALogP 4.45, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CN(C)Cc1ccccc1Oc1ccc(C2CC2)cc1
InChIKey: XDILVFHJKVYNDZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 267.37, ALogP 4.42, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CN(C)Cc1ccccc1Oc1ccc(CC2CC2)cc1
InChIKey: HACMDNQQWHUHKC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 281.4, ALogP 4.49, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CSc1ccc(Oc2ccc(F)cc2CN(C)C)cc1
InChIKey: FDNFLRXXOIWCQA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 291.39, ALogP 4.4, HBA 3, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CSc1ccc(Oc2ccc(Cl)cc2CN(C)C)cc1
InChIKey: YBOXDTVMHIUYEG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 307.85, ALogP 4.92, HBA 3, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): CSc1ccc(Oc2ccc(Br)cc2CN(C)C)cc1
InChIKey: WPGUQXCZGQYNLZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 352.3, ALogP 5.02, HBA 3, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): CNCc1cc(C(N)=O)ccc1Cc1ccc(Cl)c(Cl)c1
InChIKey: GYURBKTVOWBCTD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 323.22, ALogP 3.4, HBA 2, HBD 2, PSA 55.12, QED 0.89
Compound (SMILES): CN(C)Cc1cc(C(N)=O)ccc1Cc1ccc(Cl)c(Cl)c1
InChIKey: XKDQGWQMRLNJCO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 337.25, ALogP 3.74, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): COc1ccc(/C=C/C(=O)N[C@H](C)C(=O)Nc2nnc(-c3ccc(OC)cc3)s2)cc1
InChIKey: CSOPRORDYFJSBJ-YGLIYXGISA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomes aminopeptidase N
Measurement: IC50 = 78500 nM (pChEMBL 4.110000133514404)
Descriptors: MW 438.51, ALogP 3.38, HBA 7, HBD 2, PSA 102.44, QED 0.52
Compound (SMILES): CCN(CC)c1ccc(/C=C2\C(=O)ON=C2C)cc1
InChIKey: FANCHKKMSCVJOD-UVTDQMKNSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type human recombinant androgen receptor assessed as inhibition of testosterone-induced growth of mouse androgen dependent SC3 cells by WST-1 method
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 258.32, ALogP 2.85, HBA 4, HBD 0, PSA 41.9, QED 0.62
Compound (SMILES): COc1ccc2[nH]cc([C@H]3CC[C@@H](N4CCN(c5cccc6[nH]ccc56)CC4)CC3)c2c1
InChIKey: SMBPHGSMOKBXEX-BGYRXZFFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 60.3 nM (pChEMBL 7.21999979019165)
Descriptors: MW 428.58, ALogP 5.51, HBA 3, HBD 2, PSA 47.29, QED 0.45
Compound (SMILES): COc1ccc2[nH]cc([C@H]3CC[C@H](N4CCN(c5cccc6[nH]ccc56)CC4)CC3)c2c1
InChIKey: SMBPHGSMOKBXEX-MXVIHJGJSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 428.58, ALogP 5.51, HBA 3, HBD 2, PSA 47.29, QED 0.45
Compound (SMILES): Clc1ccc2[nH]cc([C@H]3CC[C@@H](N4CCN(c5cccc6[nH]ccc56)CC4)CC3)c2c1
InChIKey: SHVCWBIQZXNONP-PUZFROQSSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 325.7 nM (pChEMBL 6.489999771118164)
Descriptors: MW 433, ALogP 6.15, HBA 2, HBD 2, PSA 38.06, QED 0.41
Compound (SMILES): Clc1ccc2[nH]cc([C@H]3CC[C@H](N4CCN(c5cccc6[nH]ccc56)CC4)CC3)c2c1
InChIKey: SHVCWBIQZXNONP-KESTWPANSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 58.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 433, ALogP 6.15, HBA 2, HBD 2, PSA 38.06, QED 0.41
Compound (SMILES): COc1ccc(CNc2nccc(-c3c(-c4ccc(F)cc4)ncn3Cc3cccc(C#N)c3)n2)cc1
InChIKey: OYVXFDZOSCUERY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of GST fused human recombinant ALK5 expressed in Sf9 cells by radioisotopic protein kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 490.54, ALogP 5.69, HBA 7, HBD 1, PSA 88.65, QED 0.3
Compound (SMILES): N#Cc1cccc(Cn2cnc(-c3ccc(F)cc3)c2-c2ccnc(N)n2)c1
InChIKey: VRZNBUUVGYBDAR-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of GST fused human recombinant ALK5 expressed in Sf9 cells by radioisotopic protein kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 370.39, ALogP 3.65, HBA 6, HBD 1, PSA 93.41, QED 0.59
Compound (SMILES): C[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2Cc2cccc(C#N)c2)n1)c1ccccc1
InChIKey: LTQIHXHFIGJWLO-FQEVSTJZSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of GST fused human recombinant ALK5 expressed in Sf9 cells by radioisotopic protein kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 474.54, ALogP 6.24, HBA 6, HBD 1, PSA 79.42, QED 0.3
Compound (SMILES): N#Cc1cccc(Cn2cnc(-c3ccc(F)cc3)c2-c2ccnc(NC3CC3)n2)c1
InChIKey: OAJVYQPMDRZRHE-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of GST fused human recombinant ALK5 expressed in Sf9 cells by radioisotopic protein kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 410.46, ALogP 4.64, HBA 6, HBD 1, PSA 79.42, QED 0.5
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(CN3CCCCC3)cc2)nn1Cc1cc(Cl)ccc1OCc1ccccc1.Cl
InChIKey: QSEJNNBUVALTRZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [H3PGE2 from human EP1 receptor expressed in CHOK1 cells
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 529.08, ALogP 6.71, HBA 5, HBD 1, PSA 59.39, QED 0.26
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(CN3CCOCC3)cc2)nn1Cc1cc(Cl)ccc1OCc1ccccc1.Cl
InChIKey: ZMESATZRVIMIKV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [H3PGE2 from human EP1 receptor expressed in CHOK1 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 531.06, ALogP 5.56, HBA 6, HBD 1, PSA 68.62, QED 0.31
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O
InChIKey: HOWBSMILMYIFKQ-OBCLEYQXSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-D-Tyr6-His5-GnRH from recombinant human GnRH receptor expressed in HEK293 cell membrane measured after 16 to 19 hrs by gamma counting method
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 1253.43
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccccc1
InChIKey: VFOAAIIORKZVIH-MDWZMJQESA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured malate dehydrogenase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.22, ALogP 1.95, HBA 5, HBD 1, PSA 97.74, QED 0.52
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1
InChIKey: LYPPZYXXXNFNMF-RIYZIHGNSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured malate dehydrogenase
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 289.25, ALogP 1.96, HBA 6, HBD 1, PSA 106.97, QED 0.51
Compound (SMILES): CCC(=O)Nc1ccc(OCc2cc3cnc(C#N)nc3n2CCC2CCCCC2)cc1
InChIKey: XJSLJCYHZHBCHU-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 431.54, ALogP 5.2, HBA 6, HBD 1, PSA 92.83, QED 0.53
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCc3cc4cnc(C#N)nc4n3CCC3CCCCC3)cc2)CC1
InChIKey: SZVFURKQYHRIBV-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 486.62, ALogP 4.52, HBA 7, HBD 0, PSA 87.28, QED 0.49
Compound (SMILES): CC(=O)N1CCC(c2ccc(OCc3cc4cnc(C#N)nc4n3CCC3CCCCC3)cc2)CC1
InChIKey: HPPVOXSDPRVDMT-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 485.63, ALogP 5.58, HBA 6, HBD 0, PSA 84.04, QED 0.44
Compound (SMILES): CC(=O)N1CC=C(c2ccc(OCc3cc4cnc(C#N)nc4n3CCC3CCCCC3)cc2)CC1
InChIKey: ZPLGPMKFENTWRH-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 483.62, ALogP 5.49, HBA 6, HBD 0, PSA 84.04, QED 0.44
Compound (SMILES): CN(C)CCCOc1cccc(CN2CC[C@H](NC(=O)c3ccc(Cl)c(Cl)c3)C2)c1
InChIKey: XNWHIBBXUYCAME-IBGZPJMESA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [I125]hU2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 450.41, ALogP 4.33, HBA 4, HBD 1, PSA 44.81, QED 0.58
Compound (SMILES): CN(C)CCCOc1ccccc1CN1CC[C@H](NC(=O)c2ccc(Cl)c(Cl)c2)C1
InChIKey: FRMOJTWWQMBDBU-IBGZPJMESA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [I125]hU2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 450.41, ALogP 4.33, HBA 4, HBD 1, PSA 44.81, QED 0.58
Compound (SMILES): CN1CCC(Oc2ccc(CN3CCC(NC(=O)c4ccc(Cl)c(Cl)c4)C3)cc2)C1
InChIKey: ISEUXOPGKHVZKT-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [I125]hU2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 448.39, ALogP 4.08, HBA 4, HBD 1, PSA 44.81, QED 0.72
Compound (SMILES): CN1CCC(N(C)C(=O)N2CC(c3cc(F)ccc3F)=C[C@@]2(CO)c2ccccc2)CC1
InChIKey: AHSRGBXUKPJFAB-RUZDIDTESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEL cells
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 441.52, ALogP 3.7, HBA 3, HBD 1, PSA 47.02, QED 0.79
Compound (SMILES): CN(C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CO)c1ccccc1)C1CCNCC1
InChIKey: VZBXWCRSKIZNLD-XMMPIXPASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEL cells
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 427.5, ALogP 3.36, HBA 3, HBD 2, PSA 55.81, QED 0.79
Compound (SMILES): N[C@@H](C[C@@H](COCc1ccccc1)C(=O)O)C(=O)O
InChIKey: DYMLROZAJAINNE-QWRGUYRKSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Inhibition of [3H]D-Asp uptake at human EAAT3 in HEK293 cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 267.28, ALogP 0.71, HBA 4, HBD 3, PSA 109.85, QED 0.64
Compound (SMILES): N[C@@H](C[C@@H](CC(=O)O)C(=O)O)C(=O)O
InChIKey: QUHCPZVRCOASQB-IMJSIDKUSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Inhibition of [3H]D-Asp uptake at human EAAT3 in HEK293 cells
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 205.17, ALogP -1.04, HBA 4, HBD 4, PSA 137.92, QED 0.43
Compound (SMILES): COC(=O)CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: IPTIKQIFOOZKAT-RITPCOANSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from rat recombinant iGluR5
Measurement: Ki = 42.8 nM (pChEMBL 7.369999885559082)
Descriptors: MW 233.22, ALogP -0.56, HBA 5, HBD 3, PSA 126.92, QED 0.5
Compound (SMILES): N[C@@H](C[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIKey: YSWVADAJIFHTLV-UHNVWZDZSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Inhibition of [3H]D-Asp uptake at human EAAT3 in HEK293 cells
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 219.19, ALogP -0.65, HBA 4, HBD 4, PSA 137.92, QED 0.45
Compound (SMILES): NC(=O)CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: BFKOJIBMYJQCOV-UHNVWZDZSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Displacement of [3H]SYM2081 from rat recombinant iGluR7
Measurement: Ki = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 218.21, ALogP -1.25, HBA 4, HBD 4, PSA 143.71, QED 0.42
Compound (SMILES): CNC(=O)CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: NIJAFEMYFNBSBE-RITPCOANSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Displacement of [3H]SYM2081 from rat recombinant iGluR7
Measurement: Ki = 57.3 nM (pChEMBL 7.239999771118164)
Descriptors: MW 232.24, ALogP -0.98, HBA 4, HBD 4, PSA 129.72, QED 0.45
Compound (SMILES): CCNC(=O)CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: ZSSSYSCTVWUGPI-RQJHMYQMSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Displacement of [3H]SYM2081 from rat recombinant iGluR7
Measurement: Ki = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 246.26, ALogP -0.59, HBA 4, HBD 4, PSA 129.72, QED 0.45
Compound (SMILES): CN(C)CCCn1c2c(c(=O)n(CCCN(C)C)c1=O)Nc1ccccc1S2
InChIKey: AKSGUTSIXCYUNE-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi recombinant trypanothione reductase
Measurement: Ki = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 403.55, ALogP 2.12, HBA 8, HBD 1, PSA 62.51, QED 0.58
Compound (SMILES): CC[C@@]12CCCN3CC[C@]4(c5cccc(OC)c5N(C(C)=O)[C@@H]4CC1)[C@H]32
InChIKey: ARQOGCYMPUOVHK-ZHHKINOHSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi recombinant trypanothione reductase
Measurement: Ki = 64600 nM (pChEMBL 4.190000057220459)
Descriptors: MW 354.49, ALogP 3.73, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): CCSC(=S)SCC(=O)c1ccc(Nc2ncnc3ccccc23)cc1
InChIKey: ZQTBIZBQRGUXFG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 399.57, ALogP 5.33, HBA 7, HBD 1, PSA 54.88, QED 0.44
Compound (SMILES): CCSC(=S)SCC(=O)c1cccc(NC(=O)c2cccnc2)c1
InChIKey: ODEJQVXPGWPXQR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 376.53, ALogP 4.29, HBA 6, HBD 1, PSA 59.06, QED 0.6
Compound (SMILES): CCSC(=S)SCC(=O)c1ccc(NC(=O)c2cccnc2)cc1
InChIKey: PKCIYQRNTBVWMY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 376.53, ALogP 4.29, HBA 6, HBD 1, PSA 59.06, QED 0.6
Compound (SMILES): CCSC(=S)SCC(=O)c1cccc(NC(=O)c2cnc3ccccc3c2)c1
InChIKey: BEKGFNTZGMLIIM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 592 nM (pChEMBL 6.230000019073486)
Descriptors: MW 426.59, ALogP 5.44, HBA 6, HBD 1, PSA 59.06, QED 0.42