lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1nc(CCCCn2cc(CC3CCCCC3)nn2)c[nH]1
InChIKey: KTBGOCBJUUOAMQ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 287.41, ALogP 3.15, HBA 4, HBD 1, PSA 59.39, QED 0.8
Compound (SMILES): c1nc(CCCn2cc(C3CCCCC3)nn2)c[nH]1
InChIKey: DFXVOYQWLICYQI-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 259.36, ALogP 2.68, HBA 4, HBD 1, PSA 59.39, QED 0.9
Compound (SMILES): c1nc(CCCn2cc(CCC3CCCCC3)nn2)c[nH]1
InChIKey: KXTUUFGXZCWFKF-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 287.41, ALogP 3.15, HBA 4, HBD 1, PSA 59.39, QED 0.85
Compound (SMILES): CCCCCCCc1cn(CCCc2c[nH]cn2)nn1
InChIKey: SNEWMZUDBQVWAO-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 275.4, ALogP 3.15, HBA 4, HBD 1, PSA 59.39, QED 0.68
Compound (SMILES): CC(c1cn(CCCc2c[nH]cn2)nn1)C1CCCCC1
InChIKey: PARJGQCKHQBNLB-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 21.38 nM (pChEMBL 7.670000076293945)
Descriptors: MW 287.41, ALogP 3.32, HBA 4, HBD 1, PSA 59.39, QED 0.89
Compound (SMILES): c1nc(CCCn2cc(CC3CCCCCC3)nn2)c[nH]1
InChIKey: VQTUECJHHAWNKZ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 287.41, ALogP 3.15, HBA 4, HBD 1, PSA 59.39, QED 0.83
Compound (SMILES): c1nc(CCCn2cc(CC3CCCC3)nn2)c[nH]1
InChIKey: UKHIUWLEJYNXSB-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 259.36, ALogP 2.37, HBA 4, HBD 1, PSA 59.39, QED 0.87
Compound (SMILES): c1nc(CCn2cc(CC3CCCC3)nn2)c[nH]1
InChIKey: SBAPLMPNRPQJSQ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 245.33, ALogP 1.98, HBA 4, HBD 1, PSA 59.39, QED 0.88
Compound (SMILES): CC(c1cn(CCc2c[nH]cn2)nn1)C1CCCCC1
InChIKey: PLWRIVWTXYHFIP-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 273.38, ALogP 2.93, HBA 4, HBD 1, PSA 59.39, QED 0.91
Compound (SMILES): c1cn(CCCn2cc(CC3CCCCC3)nn2)cn1
InChIKey: URLZEOPFRQZBGW-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 21877.62 nM (pChEMBL 4.659999847412109)
Descriptors: MW 273.38, ALogP 2.69, HBA 5, HBD 0, PSA 48.53, QED 0.81
Compound (SMILES): O=C(O)/C=C/C(=O)O.c1c(CC2CCCCC2)nnn1CCCN1CCOCC1
InChIKey: KDIJERDCJCSRMS-WLHGVMLRSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 292.43, ALogP 2.12, HBA 5, HBD 0, PSA 43.18, QED 0.81
Compound (SMILES): CN1CCN(CCCn2cc(CC3CCCCC3)nn2)CC1
InChIKey: ICSIZZWCCMPDKQ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 20892.96 nM (pChEMBL 4.679999828338623)
Descriptors: MW 305.47, ALogP 2.04, HBA 5, HBD 0, PSA 37.19, QED 0.81
Compound (SMILES): c1c(CC2CCCCC2)nnn1CCCN1CCCCC1
InChIKey: OYMQULTUNYMDLK-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 290.46, ALogP 3.28, HBA 4, HBD 0, PSA 33.95, QED 0.81
Compound (SMILES): O=C(O)/C=C/C(=O)O.c1c(CN2CCCCC2)nnn1CCCN1CCCCC1
InChIKey: OITXUGHARHDJOE-WLHGVMLRSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 38904.51 nM (pChEMBL 4.409999847412109)
Descriptors: MW 291.44, ALogP 2.14, HBA 5, HBD 0, PSA 37.19, QED 0.8
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(N(C)C)cc2)CC1
InChIKey: LBZHOUJGVUYWGV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from guinea pig sigma1 receptor by liquid scintillation counting
Measurement: Ki = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 410.56, ALogP 3.09, HBA 5, HBD 1, PSA 48.05, QED 0.64
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(CCF)cc2)CC1
InChIKey: JKYLHNIPTDCTPH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from guinea pig sigma1 receptor by liquid scintillation counting
Measurement: Ki = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 413.54, ALogP 3.54, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(OCCF)cc2)CC1.O=C(O)C(=O)O
InChIKey: AMTKMJBLJKYBIO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from guinea pig sigma1 receptor by liquid scintillation counting
Measurement: Ki = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 429.54, ALogP 3.38, HBA 5, HBD 1, PSA 54.04, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(OCCOCCF)cc2)CC1.O=C(O)C(=O)O
InChIKey: DJJCDUFRAMGTQZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]-IABN from human D2 receptor transfected in human HEK 293 cells by gamma-counting
Measurement: Ki = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 473.59, ALogP 3.39, HBA 6, HBD 1, PSA 63.27, QED 0.42
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(OCCOCCOCCF)cc2)CC1.O=C(O)C(=O)O
InChIKey: IHRIXUFMCUTSNI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from guinea pig sigma1 receptor by liquid scintillation counting
Measurement: Ki = 4870 nM (pChEMBL 5.309999942779541)
Descriptors: MW 517.64, ALogP 3.41, HBA 7, HBD 1, PSA 72.5, QED 0.32
Compound (SMILES): COc1ccccc1N1CCN(C/C=C/CNC(=O)c2ccc(CCF)cc2)CC1.O=C(O)C(=O)O
InChIKey: VVYFKTZMBUJGJO-FXRZFVDSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]-IABN from human D2 receptor transfected in human HEK 293 cells by gamma-counting
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 411.52, ALogP 3.32, HBA 4, HBD 1, PSA 44.81, QED 0.64
Compound (SMILES): COc1ccccc1N1CCN(C/C=C/CNC(=O)c2ccc(OCCF)cc2)CC1.O=C(O)C(=O)O
InChIKey: KQSUUKAUBWPOJS-FXRZFVDSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]-IABN from human D2 receptor transfected in human HEK 293 cells by gamma-counting
Measurement: Ki = 55.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 427.52, ALogP 3.15, HBA 5, HBD 1, PSA 54.04, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(C/C=C/CNC(=O)c2ccc(OCCOCCF)cc2)CC1.O=C(O)C(=O)O
InChIKey: BPZQCYPHZMCKAV-FXRZFVDSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]-IABN from human D2 receptor transfected in human HEK 293 cells by gamma-counting
Measurement: Ki = 59.2 nM (pChEMBL 7.230000019073486)
Descriptors: MW 471.57, ALogP 3.17, HBA 6, HBD 1, PSA 63.27, QED 0.36
Compound (SMILES): COc1ccccc1N1CCN(C/C=C/CNC(=O)c2cc(C)ccc2OCCF)CC1.O=C(O)C(=O)O
InChIKey: NRTFYCFFFRQJLU-IPZCTEOASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]-IABN from human D2 receptor transfected in human HEK 293 cells by gamma-counting
Measurement: Ki = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 441.55, ALogP 3.46, HBA 5, HBD 1, PSA 54.04, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(C/C=C/CNC(=O)c2cc(Br)ccc2OCCF)CC1.O=C(O)C(=O)O
InChIKey: ISADQJUEOVPKML-FXRZFVDSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]-IABN from human D2 receptor transfected in human HEK 293 cells by gamma-counting
Measurement: Ki = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 506.42, ALogP 3.91, HBA 5, HBD 1, PSA 54.04, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(C/C=C/CNC(=O)c2cc(I)ccc2OCCF)CC1.O=C(O)C(=O)O
InChIKey: KGBRJYLYICRYAJ-FXRZFVDSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]-IABN from human D2 receptor transfected in human HEK 293 cells by gamma-counting
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 553.42, ALogP 3.76, HBA 5, HBD 1, PSA 54.04, QED 0.36
Compound (SMILES): COc1ccccc1N1CCN(C/C=C/CNC(=O)c2cc(Br)cc(OC)c2OCCF)CC1.O=C(O)C(=O)O
InChIKey: ZYGPAGBLMMIPQG-IPZCTEOASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]-IABN from human D2 receptor transfected in human HEK 293 cells by gamma-counting
Measurement: Ki = 57.6 nM (pChEMBL 7.239999771118164)
Descriptors: MW 536.44, ALogP 3.92, HBA 6, HBD 1, PSA 63.27, QED 0.44
Compound (SMILES): CN(C)c1ccc(C(=O)NCCCCN2CCN(c3ccccc3OCCF)CC2)cc1.O=C(O)C(=O)O
InChIKey: TYHCASABEDBECB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from guinea pig sigma1 receptor by liquid scintillation counting
Measurement: Ki = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 442.58, ALogP 3.43, HBA 5, HBD 1, PSA 48.05, QED 0.54
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2OCCF)CC1)c1ccc(CCF)cc1.O=C(O)C(=O)O
InChIKey: MERHPVYKOZNGFK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]-IABN from human D2 receptor transfected in human HEK 293 cells by gamma-counting
Measurement: Ki = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 445.55, ALogP 3.88, HBA 4, HBD 1, PSA 44.81, QED 0.5
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2OCCF)CC1)c1ccc(OCCF)cc1.O=C(O)C(=O)O
InChIKey: RTYGHICJPBYBFY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from guinea pig sigma1 receptor by liquid scintillation counting
Measurement: Ki = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 461.55, ALogP 3.72, HBA 5, HBD 1, PSA 54.04, QED 0.46
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2OCCF)CC1)c1ccc(OCCOCCF)cc1.O=C(O)C(=O)O
InChIKey: ZXPRKKLAOWLROV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]-IABN from human D2 receptor transfected in human HEK 293 cells by gamma-counting
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 505.61, ALogP 3.73, HBA 6, HBD 1, PSA 63.27, QED 0.35
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2OCCF)CC1)c1ccc(-c2ccsc2)cc1.O=C(O)C(=O)O
InChIKey: VPCCKXGCRYZPGQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from guinea pig sigma1 receptor by liquid scintillation counting
Measurement: Ki = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 481.64, ALogP 5.1, HBA 5, HBD 1, PSA 44.81, QED 0.39
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2OCCF)CC1)c1ccc(OCCOCCOCCF)cc1.O=C(O)C(=O)O
InChIKey: UQNNVEPWZGKHJL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]-IABN from human D2 receptor transfected in human HEK 293 cells by gamma-counting
Measurement: Ki = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 549.66, ALogP 3.75, HBA 7, HBD 1, PSA 72.5, QED 0.27
Compound (SMILES): CN(C)c1ccc(C(=O)NC/C=C/CN2CCN(c3ccccc3OCCF)CC2)cc1.O=C(O)C(=O)O
InChIKey: UTKOKWNRXBNLLQ-IPZCTEOASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]-IABN from human D2 receptor transfected in human HEK 293 cells by gamma-counting
Measurement: Ki = 35.2 nM (pChEMBL 7.449999809265137)
Descriptors: MW 440.56, ALogP 3.21, HBA 5, HBD 1, PSA 48.05, QED 0.58
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2ccccc2OCCF)CC1)c1ccc(CCF)cc1.O=C(O)C(=O)O
InChIKey: GZTUKCJDHJEUHR-BJILWQEISA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from guinea pig sigma1 receptor by liquid scintillation counting
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 443.54, ALogP 3.66, HBA 4, HBD 1, PSA 44.81, QED 0.54
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2ccccc2OCCF)CC1)c1ccc(OCCF)cc1.O=C(O)C(=O)O
InChIKey: HVRXBIUTOCOANE-BJILWQEISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]-IABN from human D2 receptor transfected in human HEK 293 cells by gamma-counting
Measurement: Ki = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 459.54, ALogP 3.49, HBA 5, HBD 1, PSA 54.04, QED 0.49
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2ccccc2OCCF)CC1)c1ccc(OCCOCCF)cc1.O=C(O)C(=O)O
InChIKey: DSJKEVGJQFBUEF-BJILWQEISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]-IABN from human D2 receptor transfected in human HEK 293 cells by gamma-counting
Measurement: Ki = 64.8 nM (pChEMBL 7.190000057220459)
Descriptors: MW 503.59, ALogP 3.51, HBA 6, HBD 1, PSA 63.27, QED 0.3
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2ccccc2OCCF)CC1)c1ccc(-c2ccsc2)cc1.O=C(O)C(=O)O
InChIKey: RYGVCNZOLPYZLZ-BJILWQEISA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from guinea pig sigma1 receptor by liquid scintillation counting
Measurement: Ki = 7780 nM (pChEMBL 5.110000133514404)
Descriptors: MW 479.62, ALogP 4.87, HBA 5, HBD 1, PSA 44.81, QED 0.42
Compound (SMILES): NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIKey: NDCUAPJVLWFHHB-UHNVWZDZSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P24735
Assay: Inhibition of Pseudomonas aeruginosa beta-lactamase AmpC assessed as nitrocefin hydrolysis after 5 mins enzyme-compound preincubation
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 265.25, ALogP -1.53, HBA 5, HBD 2, PSA 130.24, QED 0.6
Compound (SMILES): O=C(O)COc1ccc(Cl)cc1CN1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: VEDPQGGGGHKSLY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 424.91, ALogP 2.31, HBA 5, HBD 1, PSA 87.15, QED 0.73
Compound (SMILES): O=C(O)COc1ccc(C(F)(F)F)cc1CN1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: MNRULTNYMVKEMA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 458.46, ALogP 2.68, HBA 5, HBD 1, PSA 87.15, QED 0.69
Compound (SMILES): O=C(O)COc1ccc(Cl)cc1CN1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIKey: JBBOMVFXXYZQQP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against human CRTh2 receptor expressed in CHO cells assessed as inhibition of PGD2-mediated Ca2+ flux
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 438.93, ALogP 2.45, HBA 5, HBD 1, PSA 87.15, QED 0.68
Compound (SMILES): O=C(O)COc1ccc(Cl)cc1CN1CCN(C(=O)Cc2ccccc2)CC1
InChIKey: YQZJYBAYQZZDTH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against human CRTh2 receptor expressed in CHO cells assessed as inhibition of PGD2-mediated Ca2+ flux
Measurement: IC50 = 1082 nM (pChEMBL 5.96999979019165)
Descriptors: MW 402.88, ALogP 2.69, HBA 4, HBD 1, PSA 70.08, QED 0.77
Compound (SMILES): O=C(O)COc1ccc(Cl)cc1CN1CCCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: QPKLSOHWYXCVTB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against human CRTh2 receptor expressed in CHO cells assessed as inhibition of PGD2-mediated Ca2+ flux
Measurement: IC50 = 4093 nM (pChEMBL 5.389999866485596)
Descriptors: MW 438.93, ALogP 2.7, HBA 5, HBD 1, PSA 87.15, QED 0.71
Compound (SMILES): O=C(O)COc1ccc(Cl)cc1CN1CCCN(S(=O)(=O)Cc2ccccc2)CC1
InChIKey: FSYMRBYJPOBPII-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against human CRTh2 receptor expressed in CHO cells assessed as inhibition of PGD2-mediated Ca2+ flux
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 452.96, ALogP 2.84, HBA 5, HBD 1, PSA 87.15, QED 0.66
Compound (SMILES): CC1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1S(=O)(=O)c1ccccc1
InChIKey: OVNWHOGUZJEKAS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against human CRTh2 receptor expressed in CHO cells assessed as inhibition of PGD2-mediated Ca2+ flux
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 438.93, ALogP 2.7, HBA 5, HBD 1, PSA 87.15, QED 0.71
Compound (SMILES): C[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1S(=O)(=O)c1ccccc1
InChIKey: OVNWHOGUZJEKAS-HNNXBMFYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against human CRTh2 receptor expressed in CHO cells assessed as inhibition of PGD2-mediated Ca2+ flux
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 438.93, ALogP 2.7, HBA 5, HBD 1, PSA 87.15, QED 0.71
Compound (SMILES): C[C@@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1S(=O)(=O)c1ccccc1
InChIKey: OVNWHOGUZJEKAS-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 438.93, ALogP 2.7, HBA 5, HBD 1, PSA 87.15, QED 0.71
Compound (SMILES): CC1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)c1ccccc1
InChIKey: ORSWDXYDKIPVGD-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 402.88, ALogP 3.15, HBA 4, HBD 1, PSA 70.08, QED 0.8
Compound (SMILES): CC1CN(S(=O)(=O)c2ccccc2)CCN1Cc1cc(Cl)ccc1OCC(=O)O
InChIKey: KQVTZYFUHDWJOQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against human CRTh2 receptor expressed in CHO cells assessed as inhibition of PGD2-mediated Ca2+ flux
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 438.93, ALogP 2.7, HBA 5, HBD 1, PSA 87.15, QED 0.71
Compound (SMILES): CC[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1S(=O)(=O)c1ccccc1
InChIKey: RYDKHFBYSXPMIC-SFHVURJKSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against human CRTh2 receptor expressed in CHO cells assessed as inhibition of PGD2-mediated Ca2+ flux
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 452.96, ALogP 3.09, HBA 5, HBD 1, PSA 87.15, QED 0.66
Compound (SMILES): CCC[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1S(=O)(=O)c1ccccc1
InChIKey: SZXBYKZAJAJDDC-IBGZPJMESA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against human CRTh2 receptor expressed in CHO cells assessed as inhibition of PGD2-mediated Ca2+ flux
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 466.99, ALogP 3.48, HBA 5, HBD 1, PSA 87.15, QED 0.61
Compound (SMILES): C[C@@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)C[C@H](C)N1C(=O)Cc1ccccc1
InChIKey: AFHZNYOZSHABDK-CALCHBBNSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 430.93, ALogP 3.47, HBA 4, HBD 1, PSA 70.08, QED 0.73
Compound (SMILES): C[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)Cc1ccccc1
InChIKey: GMFBGMFMMAVODH-INIZCTEOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against human CRTh2 receptor expressed in CHO cells assessed as inhibition of PGD2-mediated Ca2+ flux
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 416.91, ALogP 3.08, HBA 4, HBD 1, PSA 70.08, QED 0.75
Compound (SMILES): C[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)Cc1ccc(F)cc1
InChIKey: HETDCNLHSCWGNG-HNNXBMFYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against human CRTh2 receptor expressed in CHO cells assessed as inhibition of PGD2-mediated Ca2+ flux
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 434.9, ALogP 3.22, HBA 4, HBD 1, PSA 70.08, QED 0.72
Compound (SMILES): C[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)Cc1ccc(Cl)cc1
InChIKey: BHZNGMOMDQDTGT-HNNXBMFYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against human CRTh2 receptor expressed in CHO cells assessed as inhibition of PGD2-mediated Ca2+ flux
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 451.35, ALogP 3.73, HBA 4, HBD 1, PSA 70.08, QED 0.7
Compound (SMILES): C[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)Cc1ccccc1Cl
InChIKey: KVMMUHZNDVGFAI-HNNXBMFYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against human CRTh2 receptor expressed in CHO cells assessed as inhibition of PGD2-mediated Ca2+ flux
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 451.35, ALogP 3.73, HBA 4, HBD 1, PSA 70.08, QED 0.7
Compound (SMILES): C[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)Cc1cccc(Cl)c1
InChIKey: AKGCSSSQGMHLQE-HNNXBMFYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against human CRTh2 receptor expressed in CHO cells assessed as inhibition of PGD2-mediated Ca2+ flux
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 451.35, ALogP 3.73, HBA 4, HBD 1, PSA 70.08, QED 0.7
Compound (SMILES): C[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)C(C)(C)c1ccc(Cl)cc1
InChIKey: MSSLADGIBICRTQ-INIZCTEOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against human CRTh2 receptor expressed in CHO cells assessed as inhibition of PGD2-mediated Ca2+ flux
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 479.4, ALogP 4.47, HBA 4, HBD 1, PSA 70.08, QED 0.64
Compound (SMILES): C[C@H]1CN(Cc2cc(Cl)ccc2OC(C)(C)C(=O)O)CCN1S(=O)(=O)c1ccccc1
InChIKey: SNMDUARWLPWWOD-INIZCTEOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against human CRTh2 receptor expressed in CHO cells assessed as inhibition of PGD2-mediated Ca2+ flux
Measurement: IC50 = 1442 nM (pChEMBL 5.840000152587891)
Descriptors: MW 466.99, ALogP 3.48, HBA 5, HBD 1, PSA 87.15, QED 0.67
Compound (SMILES): C[C@H]1CN(Cc2cc(Cl)ccc2CC(=O)O)CCN1C(=O)Cc1ccc(Cl)cc1
InChIKey: UTYMAGFCZOUQSX-HNNXBMFYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against human CRTh2 receptor expressed in CHO cells assessed as inhibition of PGD2-mediated Ca2+ flux
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 435.35, ALogP 3.9, HBA 3, HBD 1, PSA 60.85, QED 0.75
Compound (SMILES): C[C@H]1CN(Cc2cc(Cl)ccc2CCC(=O)O)CCN1C(=O)Cc1ccccc1
InChIKey: MFELOIQWSKQMLV-KRWDZBQOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against human CRTh2 receptor expressed in CHO cells assessed as inhibition of PGD2-mediated Ca2+ flux
Measurement: IC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 414.93, ALogP 3.63, HBA 3, HBD 1, PSA 60.85, QED 0.75
Compound (SMILES): C[C@H]1CN(Cc2cc(Cl)ccc2CC(=O)O)CCN1S(=O)(=O)Cc1ccccc1
InChIKey: USELGMAYVJTSGV-INIZCTEOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against human CRTh2 receptor expressed in CHO cells assessed as inhibition of PGD2-mediated Ca2+ flux
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 436.96, ALogP 3, HBA 4, HBD 1, PSA 77.92, QED 0.72
Compound (SMILES): C[C@H]1CN(Cc2cc(Cl)ccc2CC(=O)NS(C)(=O)=O)CCN1S(=O)(=O)Cc1ccccc1
InChIKey: IGJUZAULTLOTPT-KRWDZBQOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 514.07, ALogP 1.99, HBA 6, HBD 1, PSA 103.86, QED 0.58
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc23)cc1[N+](=O)[O-]
InChIKey: LLJSSTLCMHGPSB-UUWRZZSWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-Xl
Measurement: Kd = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 837.47, ALogP 8.51, HBA 11, HBD 2, PSA 136.84, QED 0.06
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc23)ccc1N[C@H](CCN1CCOCC1)CSc1ccccc1
InChIKey: CCTYKFPBYGLUJL-PSXMRANNSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of wild type mBimBH3 from human Bcl-2 by solution competition assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 879.51, ALogP 8.28, HBA 12, HBD 2, PSA 146.07, QED 0.05
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc23)cc1S(=O)(=O)C(F)(F)F
InChIKey: HXYGJHGNMRUJCS-UUWRZZSWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of wild type mBimBH3 from human Bcl-2 by solution competition assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 924.54, ALogP 8.89, HBA 11, HBD 2, PSA 127.84, QED 0.09
Compound (SMILES): O=S(=O)(Nc1ncnc2cc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)ccc12)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1
InChIKey: JYASJBDXOVFRBN-PSXMRANNSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of wild type mBimBH3 from human Bcl-2 by solution competition assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 966.57, ALogP 8.66, HBA 12, HBD 2, PSA 137.07, QED 0.09
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(CC5=C(c6ccc(Cl)cc6)CCC(C)(C)C5)CC4)ccc23)cc1[N+](=O)[O-]
InChIKey: JSFKNCWQOKKNFV-PGUFJCEWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of wild type mBimBH3 from human Bcl-2 by solution competition assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 869.56, ALogP 9.3, HBA 11, HBD 2, PSA 136.84, QED 0.06
Compound (SMILES): CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc4c(NS(=O)(=O)c5ccc(N[C@H](CCN6CCOCC6)CSc6ccccc6)c([N+](=O)[O-])c5)ncnc4c3)CC2)C1
InChIKey: ARWJIYMQTWOIHU-DIPNUNPCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of wild type mBimBH3 from human Bcl-2 by solution competition assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 911.59, ALogP 9.07, HBA 12, HBD 2, PSA 146.07, QED 0.06
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(CC5=C(c6ccc(Cl)cc6)CCC(C)(C)C5)CC4)ccc23)cc1S(=O)(=O)C(F)(F)F
InChIKey: GFIQKTNEPGLOBO-PGUFJCEWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of wild type mBimBH3 from human Bcl-2 by solution competition assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 956.62, ALogP 9.69, HBA 11, HBD 2, PSA 127.84, QED 0.09
Compound (SMILES): CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc4c(NS(=O)(=O)c5ccc(N[C@H](CCN6CCOCC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)ncnc4c3)CC2)C1
InChIKey: TVDUKEWRDIIDNF-DIPNUNPCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of biotinylated Bim-BH3 from GST-tagged Bcl-Xl by AlphaScreen competitive assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 998.66, ALogP 9.46, HBA 12, HBD 2, PSA 137.07, QED 0.09
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O
InChIKey: SVYBIBUBSIRAHX-RDBSUJKOSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: Inhibition of Plasmodium falciparum recombinant M1-aminopeptidase expressed in Escherichia coli after 40 mins uisng fluorogenic substrate L-Leucyl-7-amido-40-methylcoumarin by fluorescence spectrophotometry
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 308.38, ALogP 0.68, HBA 4, HBD 4, PSA 112.65, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)CC(C)C)C(=O)O
InChIKey: GPOZZLLZFGFHTR-VWYCJHECSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Compound was evaluated for the inhibition of Aminopeptidase M (AP-M) and the inhibition constant was determined after preincubating the enzyme and inhibitor
Measurement: Ki = 11760 nM (pChEMBL 4.929999828338623)
Descriptors: MW 274.36, ALogP 0.34, HBA 4, HBD 4, PSA 112.65, QED 0.51
Compound (SMILES): CC(Oc1cc(-n2cnc3ccc(OC4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: SWIVJTVGOIXUKC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of polo-like kinase 1 activity
Measurement: IC50 < 9 nM (pChEMBL 8.045999526977539)
Descriptors: MW 544.6, ALogP 5.82, HBA 7, HBD 1, PSA 82.61, QED 0.32
Compound (SMILES): CN1CCC(Oc2ccc3ncn(-c4cc(OCc5ccccc5)c(C(N)=O)s4)c3c2)CC1
InChIKey: GVKBBYXGXQFMBY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of polo-like kinase 1 activity
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 462.58, ALogP 4.24, HBA 7, HBD 1, PSA 82.61, QED 0.44
Compound (SMILES): CC(Oc1cc(-n2cnc3ccc(OC4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1
InChIKey: YNOAKGVICFPGBG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of polo-like kinase 1 activity
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 476.6, ALogP 4.8, HBA 7, HBD 1, PSA 82.61, QED 0.41
Compound (SMILES): COc1cc(-n2cnc3ccc(OC4CCN(C)CC4)cc32)sc1C(N)=O
InChIKey: VHRWFKCDPVKNGE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of polo-like kinase 1 activity
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 386.48, ALogP 2.67, HBA 7, HBD 1, PSA 82.61, QED 0.73
Compound (SMILES): COc1cc(-n2cnc3ccccc32)sc1C(N)=O
InChIKey: KEUXAQBCBLZTJR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of polo-like kinase 1 activity
Measurement: IC50 = 5310 nM (pChEMBL 5.28000020980835)
Descriptors: MW 273.32, ALogP 2.19, HBA 5, HBD 1, PSA 70.14, QED 0.79
Compound (SMILES): CC(Oc1cc(-n2cnc3ccccc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: SQYKBXHMNBHADB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of polo-like kinase 1 activity
Measurement: IC50 < 9 nM (pChEMBL 8.045999526977539)
Descriptors: MW 431.44, ALogP 5.34, HBA 5, HBD 1, PSA 70.14, QED 0.46
Compound (SMILES): CC(Oc1cc(-n2cnc3ccc(OC4CCN(C)CC4)cc32)ccc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: BNJAETMQKIKKSN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of polo-like kinase 1 activity
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 538.57, ALogP 5.76, HBA 6, HBD 1, PSA 82.61, QED 0.32
Compound (SMILES): CC(Oc1cc(-n2cnc3cc(OC4CCN(C)CC4)ccc32)ccc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: FASALJZFFLCNKM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of polo-like kinase 1 activity
Measurement: IC50 = 87900 nM (pChEMBL 4.059999942779541)
Descriptors: MW 538.57, ALogP 5.76, HBA 6, HBD 1, PSA 82.61, QED 0.32
Compound (SMILES): CC(Oc1cc(-n2cnc3cc(OCCCN(C)C)ccc32)ccc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: OEVZUXKNDLGAKU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of polo-like kinase 1 activity
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 526.56, ALogP 5.61, HBA 6, HBD 1, PSA 82.61, QED 0.27
Compound (SMILES): CC1(C)[C@@H](Oc2noc(=O)[nH]2)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: KVESHABINXPVER-UOEOWSRYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 expressed in HEK293 cells assessed as conversion of [1,2,6,7-[3H]cortisol to cortisone after 10 mins by scintillation counting
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 554.73, ALogP 6.18, HBA 6, HBD 2, PSA 122.49, QED 0.46
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(NC(N)=O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: WBHDMKZEFCLSRV-XWEVEMRCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 expressed in HEK293 cells assessed as conversion of [1,2,6,7-[3H]cortisol to cortisone after 10 mins by scintillation counting
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 526.76, ALogP 6.32, HBA 4, HBD 2, PSA 98.49, QED 0.41
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(NC(=O)NS(=O)(=O)C(F)(F)F)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: WAYRKSNQTDOQAT-XWEVEMRCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 expressed in HEK293 cells assessed as conversion of [1,2,6,7-[3H]cortisol to cortisone after 10 mins by scintillation counting
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 658.82, ALogP 6.8, HBA 6, HBD 2, PSA 118.64, QED 0.32
Compound (SMILES): CC1(C)NC(=O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(NC(N)=O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: OXEJYJIHFPSCHI-LPXJIFNVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 expressed in HEK293 cells assessed as conversion of [1,2,6,7-[3H]cortisol to cortisone after 10 mins by scintillation counting
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 497.72, ALogP 5.26, HBA 3, HBD 3, PSA 101.29, QED 0.46
Compound (SMILES): CN(O)C(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CCC(=O)NC(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: AUQXBLHDEASREV-GJIZTULQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 expressed in HEK293 cells assessed as conversion of [1,2,6,7-[3H]cortisol to cortisone after 10 mins by scintillation counting
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 512.74, ALogP 5.68, HBA 4, HBD 2, PSA 86.71, QED 0.35
Compound (SMILES): CC1(C)[C@@H](Oc2noc(=O)[nH]2)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(NC(N)=O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: HOKWINYUFDACLI-UOEOWSRYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 expressed in HEK293 cells assessed as conversion of [1,2,6,7-[3H]cortisol to cortisone after 10 mins by scintillation counting
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 568.76, ALogP 5.51, HBA 6, HBD 3, PSA 140.31, QED 0.44
Compound (SMILES): CN(O)C(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](Oc6noc(=O)[nH]6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: ZBWAJSRMNVFHIR-OAFQVGTHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 expressed in HEK293 cells assessed as conversion of [1,2,6,7-[3H]cortisol to cortisone after 10 mins by scintillation counting
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 583.77, ALogP 5.94, HBA 7, HBD 2, PSA 125.73, QED 0.33
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(NC(N)=O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: CRAONNOIYRTRDB-YKLVYJNSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 expressed in HEK293 cells assessed as conversion of [1,2,6,7-[3H]cortisol to cortisone after 10 mins by scintillation counting
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 484.73, ALogP 5.75, HBA 3, HBD 3, PSA 92.42, QED 0.44
Compound (SMILES): CC1(C)C(=O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(NC(N)=O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: OMQVRVGFRSPQIZ-LPXJIFNVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 expressed in HEK293 cells assessed as conversion of [1,2,6,7-[3H]cortisol to cortisone after 10 mins by scintillation counting
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 482.71, ALogP 5.96, HBA 3, HBD 2, PSA 89.26, QED 0.48
Compound (SMILES): Cc1sc2ncnc(SCC(=O)O)c2c1C
InChIKey: VSOXJMQZOPRPGI-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Mus musculus
UniProt: Q8R116
Assay: Inhibition of mouse notum pectinacetylesterase expressed in 293F cells after 30 mins by TCF/LEF cell sensor assay
Measurement: EC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 254.34, ALogP 2.48, HBA 5, HBD 1, PSA 63.08, QED 0.67
Compound (SMILES): O=C(CN1C(=O)S/C(=C\c2ccccc2Cl)C1=O)Nc1ccccc1
InChIKey: JMNZRTMOUKAREC-GDNBJRDFSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of recombinant HCV genotype 1a NS5B polymerase coincubated with HCV international ribosome entry site template sequence containing nucleotide residues 21-371 of HCV 5'-untranslated Escherichia coli DNA polymerase I region incubated for 3 hrs by scintillation/luminescence counter method
Measurement: IC50 = 34.99 nM (pChEMBL 7.460000038146973)
Descriptors: MW 372.83, ALogP 4.02, HBA 4, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3)C2=O)cc1
InChIKey: PAJHHXRPEVAUNX-WJDWOHSUSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of recombinant HCV genotype 1a NS5B polymerase coincubated with HCV international ribosome entry site template sequence containing nucleotide residues 21-371 of HCV 5'-untranslated Escherichia coli DNA polymerase I region incubated for 3 hrs by scintillation/luminescence counter method
Measurement: IC50 = 250.03 nM (pChEMBL 6.599999904632568)
Descriptors: MW 368.41, ALogP 3.37, HBA 5, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): O=C(CN1C(=O)S/C(=C\c2ccc(Cl)cc2Cl)C1=O)Nc1ccccc1
InChIKey: AZFSGKIBNPQHQD-NVNXTCNLSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of recombinant HCV genotype 1a NS5B polymerase coincubated with HCV international ribosome entry site template sequence containing nucleotide residues 21-371 of HCV 5'-untranslated Escherichia coli DNA polymerase I region incubated for 3 hrs by scintillation/luminescence counter method
Measurement: IC50 = 439.54 nM (pChEMBL 6.360000133514404)
Descriptors: MW 407.28, ALogP 4.67, HBA 4, HBD 1, PSA 66.48, QED 0.75
Compound (SMILES): O=C(CN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O)Nc1ccccc1
InChIKey: NOWZHUBDIMWERJ-GDNBJRDFSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of recombinant HCV genotype 1a NS5B polymerase coincubated with HCV international ribosome entry site template sequence containing nucleotide residues 21-371 of HCV 5'-untranslated Escherichia coli DNA polymerase I region incubated for 3 hrs by scintillation/luminescence counter method
Measurement: IC50 = 84.92 nM (pChEMBL 7.070000171661377)
Descriptors: MW 372.83, ALogP 4.02, HBA 4, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): O=C(CN1C(=O)S/C(=C\c2ccccc2)C1=O)Nc1ccccc1
InChIKey: IUCZJWGOSIEXLA-PTNGSMBKSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of recombinant HCV genotype 1a NS5B polymerase coincubated with HCV international ribosome entry site template sequence containing nucleotide residues 21-371 of HCV 5'-untranslated Escherichia coli DNA polymerase I region incubated for 3 hrs by scintillation/luminescence counter method
Measurement: IC50 = 4797.33 nM (pChEMBL 5.320000171661377)
Descriptors: MW 338.39, ALogP 3.36, HBA 4, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: XFJJAXOQAYVJJR-OLECBNHVSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of human GST-tagged MDMX expressed in Escherichia coli harboring integrated p53-Hmd2 protein assessed as blockade of enzyme-p53 interaction by ELISA assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 1536.71
Compound (SMILES): COc1ccc(N2N=C3CC2(C)C(=O)NCCCC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c4ccccc24)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)CCCCNC3=O)cc1
InChIKey: VNNWJAVPNJUCCJ-JFKDMOTFSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of human GST-tagged MDMX expressed in Escherichia coli harboring integrated p53-Hmd2 protein assessed as blockade of enzyme-p53 interaction by ELISA assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 1835.1
Compound (SMILES): C=C(C)C(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)c1nnn(-c2ccc(OC)cc2)n1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: GGDQBGDHZZBTNG-CBIKVEOWSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of human GST-tagged MDMX expressed in Escherichia coli harboring integrated p53-Hmd2 protein assessed as blockade of enzyme-p53 interaction by ELISA assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 1891.17
Compound (SMILES): C=C(C)C(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)c1nnn(-c2ccc(OC)cc2)n1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(N)=O
InChIKey: RNDNPIFFEKEHQE-XEJBFJIASA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of human GST-tagged MDMX expressed in Escherichia coli harboring integrated p53-Hmd2 protein assessed as blockade of enzyme-p53 interaction by ELISA assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 1946.26
Compound (SMILES): C=C(C)C(=O)NCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)c1nnn(-c2ccc(OC)cc2)n1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: JSVYWKASDGWXNC-TZLASIAYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of human GST-tagged MDMX expressed in Escherichia coli harboring integrated p53-Hmd2 protein assessed as blockade of enzyme-p53 interaction by ELISA assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1798.04
Compound (SMILES): C=C(C)C(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)c1nnn(-c2ccc(OC)cc2)n1)C(=O)N[C@@H](CO)C(N)=O
InChIKey: DNNRLXNYLTYSJN-VHAXCVKWSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of human GST-tagged MDMX expressed in Escherichia coli harboring integrated p53-Hmd2 protein assessed as blockade of enzyme-p53 interaction by ELISA assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 1833.09