lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CSC1CC(=O)N(CCCC[C@H](NC(=O)CNC(=O)c2ccccc2)C(=O)O)C1=O)C(=O)O)C(=O)O
InChIKey: ZZHQOGKACRRCBT-CMIFXSJHSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Displacement of [123I]-DCIT from PSMA in human LNCaP cells after 1 hr by gamma counting
Measurement: Ki = 8.06 nM (pChEMBL 8.09000015258789)
Descriptors: MW 681.68, ALogP -0.91, HBA 10, HBD 8, PSA 285.91, QED 0.06
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CSC1CC(=O)N(CCCCCNC(=O)CNC(=O)c2cccc(I)c2)C1=O)C(=O)O)C(=O)O
InChIKey: SFLMEXCPNWBKAI-ADUPEVMXSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Displacement of [123I]-DCIT from PSMA in human LNCaP cells after 1 hr by gamma counting
Measurement: Ki = 7.91 nM (pChEMBL 8.100000381469727)
Descriptors: MW 763.56, ALogP 0.24, HBA 9, HBD 7, PSA 248.61, QED 0.06
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CSC1CC(=O)N(CCCC[C@H](NC(=O)CCNC(=O)c2cccc(I)c2)C(=O)O)C1=O)C(=O)O)C(=O)O
InChIKey: NBNQEAONDPWJBO-TWQWKPIESA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Displacement of [123I]-DCIT from PSMA in human LNCaP cells after 1 hr by gamma counting
Measurement: Ki = 6.26 nM (pChEMBL 8.199999809265137)
Descriptors: MW 821.6, ALogP 0.08, HBA 10, HBD 8, PSA 285.91, QED 0.05
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CSC1CC(=O)N(CCCC[C@H](NC(=O)CCCNC(=O)c2cccc(I)c2)C(=O)O)C1=O)C(=O)O)C(=O)O
InChIKey: DOSJFJNLVCMBLZ-AVJWEPTDSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Displacement of [123I]-DCIT from PSMA in human LNCaP cells after 1 hr by gamma counting
Measurement: Ki = 2.95 nM (pChEMBL 8.529999732971191)
Descriptors: MW 835.63, ALogP 0.47, HBA 10, HBD 8, PSA 285.91, QED 0.04
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CSC1CC(=O)N(CCCC[C@H](NC(=O)CCCCNC(=O)c2cccc(I)c2)C(=O)O)C1=O)C(=O)O)C(=O)O
InChIKey: SPWXRTXRMWKLDC-RQLHVLPXSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Displacement of [123I]-DCIT from PSMA in human LNCaP cells after 1 hr by gamma counting
Measurement: Ki = 2.14 nM (pChEMBL 8.670000076293945)
Descriptors: MW 849.65, ALogP 0.86, HBA 10, HBD 8, PSA 285.91, QED 0.04
Compound (SMILES): COc1c(/C=C/c2ccc(NS(C)(=O)=O)cc2)cc(-c2cc(F)c[nH]c2=O)cc1C(C)(C)C
InChIKey: GKIDVBFFLSYPRO-RMKNXTFCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4 in human liver microsomes assessed as inhibition of midazolam turnover preincubated for 3 mins followed by midazolam and NADPH addition measured after 5 mins by HPLC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 470.57, ALogP 5.03, HBA 4, HBD 2, PSA 88.26, QED 0.49
Compound (SMILES): Cc1c(Cl)cccc1Cn1c(C)nc2c(C(=O)O)cc(N3CCOCC3)nc21
InChIKey: BGMLXMYVQIYJDC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta-mediated AKT phosphorylation at Ser473 in PTEN-deficient human MDA-MB-468 cells after 30 mins
Measurement: IC50 = 15.88 nM (pChEMBL 7.800000190734863)
Descriptors: MW 400.87, ALogP 3.28, HBA 6, HBD 1, PSA 80.48, QED 0.72
Compound (SMILES): Cc1nc2c(C(=O)O)cc(N3CCOCC3)nc2n1Cc1cccc(Cl)c1Cl
InChIKey: VMBGHFGTMKFCNI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta-mediated AKT phosphorylation at Ser473 in PTEN-deficient human MDA-MB-468 cells after 30 mins
Measurement: IC50 = 41.4 nM (pChEMBL 7.380000114440918)
Descriptors: MW 421.28, ALogP 3.63, HBA 6, HBD 1, PSA 80.48, QED 0.69
Compound (SMILES): Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)nc32)cccc1C(F)(F)F
InChIKey: DQFJQMDNPRZOAO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta-mediated AKT phosphorylation at Ser473 in PTEN-deficient human MDA-MB-468 cells after 30 mins
Measurement: IC50 = 435.86 nM (pChEMBL 6.360000133514404)
Descriptors: MW 434.42, ALogP 3.65, HBA 6, HBD 1, PSA 80.48, QED 0.68
Compound (SMILES): Cn1cnc2ccc(-c3cn(CC(=O)N4CCN(c5ncccn5)CC4)c(-c4ccccc4)n3)cc21
InChIKey: XZPQCOBZJYKNSJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive modulation of human recombinant mGluR5 expressed in HEK293A cells by calcium based FLIPR assay
Measurement: EC50 = 1527 nM (pChEMBL 5.820000171661377)
Descriptors: MW 478.56, ALogP 3.24, HBA 8, HBD 0, PSA 84.97, QED 0.39
Compound (SMILES): COc1cnc(N2CCN(C(=O)Cn3cc(-c4ccc(F)c(C)c4)nc3-c3ccccc3)CC2)nc1
InChIKey: QEOALCGEBYTHSG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive modulation of human recombinant mGluR5 expressed in HEK293A cells by calcium based FLIPR assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 486.55, ALogP 3.81, HBA 7, HBD 0, PSA 76.38, QED 0.41
Compound (SMILES): Cc1cc(-c2cn(CC(=O)N3CCN(c4ncc(F)cn4)CC3)c(-c3ccccc3)n2)ccc1F
InChIKey: WDQGKOLKBWBMAV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive modulation of human recombinant mGluR5 expressed in HEK293A cells by calcium based FLIPR assay
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 474.52, ALogP 3.94, HBA 6, HBD 0, PSA 67.15, QED 0.44
Compound (SMILES): Cc1cc(-c2cn(CC(=O)N3CCN(c4cccnn4)CC3)c(-c3ccccc3)n2)ccc1F
InChIKey: KREBBRWGDQBCEP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive modulation of human recombinant mGluR5 expressed in HEK293A cells by calcium based FLIPR assay
Measurement: EC50 = 858 nM (pChEMBL 6.070000171661377)
Descriptors: MW 456.53, ALogP 3.8, HBA 6, HBD 0, PSA 67.15, QED 0.46
Compound (SMILES): Cc1cc(-c2cn(CC(=O)N3CCN(c4ccccn4)CC3)c(C3CCCCC3)n2)ccc1F
InChIKey: JKUFHJRGOOVPMG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive modulation of human recombinant mGluR5 expressed in HEK293A cells by calcium based FLIPR assay
Measurement: EC50 = 717 nM (pChEMBL 6.139999866485596)
Descriptors: MW 461.59, ALogP 4.79, HBA 5, HBD 0, PSA 54.26, QED 0.55
Compound (SMILES): Cc1cccc(-c2cn(CC(=O)N3CCN(c4ccccn4)CC3)c(-c3ccccc3)n2)c1
InChIKey: FTYFZVAIHWGNGW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive modulation of human recombinant mGluR5 expressed in HEK293A cells by calcium based FLIPR assay
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 437.55, ALogP 4.27, HBA 5, HBD 0, PSA 54.26, QED 0.47
Compound (SMILES): O=C(Cn1cc(-c2ccc(F)cc2)nc1-c1ccccc1)N1CCN(c2ncccn2)CC1
InChIKey: XKVCHZUUVZBEPR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive modulation of human recombinant mGluR5 expressed in HEK293A cells by calcium based FLIPR assay
Measurement: EC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 442.5, ALogP 3.5, HBA 6, HBD 0, PSA 67.15, QED 0.47
Compound (SMILES): Cc1ccc(-c2cn(CC(=O)N3CCN(c4ncccn4)CC3)c(-c3ccccc3)n2)cc1
InChIKey: DRZFESGKJRXJJU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive modulation of human recombinant mGluR5 expressed in HEK293A cells by calcium based FLIPR assay
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 438.54, ALogP 3.66, HBA 6, HBD 0, PSA 67.15, QED 0.48
Compound (SMILES): Cc1cc(-c2cn(CC(=O)N3CCN(c4ncccn4)CC3)c(-c3ccccc3)n2)ccc1Cl
InChIKey: NDGAPVGEKVUWKK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive modulation of human recombinant mGluR5 expressed in HEK293A cells by calcium based FLIPR assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 472.98, ALogP 4.32, HBA 6, HBD 0, PSA 67.15, QED 0.43
Compound (SMILES): CCOc1ccc(-c2cn(CC(=O)N3CCN(c4ncccn4)CC3)c(-c3ccccc3)n2)cc1
InChIKey: IICIPIWUKKDUKN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive modulation of human recombinant mGluR5 expressed in HEK293A cells by calcium based FLIPR assay
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 468.56, ALogP 3.75, HBA 7, HBD 0, PSA 76.38, QED 0.41
Compound (SMILES): Cc1cc(-c2cn(CC(=O)N3CCN(c4ncccn4)CC3)c(-c3ccccc3)n2)cc(C)c1F
InChIKey: CCIJVLIWXLKNEQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive modulation of human recombinant mGluR5 expressed in HEK293A cells by calcium based FLIPR assay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 470.55, ALogP 4.11, HBA 6, HBD 0, PSA 67.15, QED 0.44
Compound (SMILES): COc1cc(-c2cn(CC(=O)N3CCN(c4ncccn4)CC3)c(-c3ccccc3)n2)ccc1C
InChIKey: VMYVWVWJLLTZFE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive modulation of human recombinant mGluR5 expressed in HEK293A cells by calcium based FLIPR assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 468.56, ALogP 3.67, HBA 7, HBD 0, PSA 76.38, QED 0.43
Compound (SMILES): CN1CCOc2cc(-c3cn(CC(=O)N4CCN(c5ncccn5)CC4)c(-c4ccccc4)n3)ccc21
InChIKey: MGFFJJLNQYUYTE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive modulation of human recombinant mGluR5 expressed in HEK293A cells by calcium based FLIPR assay
Measurement: EC50 = 914 nM (pChEMBL 6.039999961853027)
Descriptors: MW 495.59, ALogP 3.18, HBA 8, HBD 0, PSA 79.62, QED 0.42
Compound (SMILES): Cc1nc2c(s1)CCN(C(=O)Cn1cc(-c3ccc(F)c(C)c3)nc1-c1ccccc1)CC2
InChIKey: RGGHJURLINFQIN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive modulation of human recombinant mGluR5 expressed in HEK293A cells by calcium based FLIPR assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 460.58, ALogP 5.06, HBA 5, HBD 0, PSA 51.02, QED 0.43
Compound (SMILES): Cc1cc(-c2cn(CC(=O)N3CCc4nc(N)sc4CC3)c(-c3ccccc3)n2)ccc1F
InChIKey: WGNSVTSRCFUIGH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive modulation of human recombinant mGluR5 expressed in HEK293A cells by calcium based FLIPR assay
Measurement: EC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 461.57, ALogP 4.33, HBA 6, HBD 1, PSA 77.04, QED 0.49
Compound (SMILES): CC(=O)Nc1nc2c(s1)CCN(C(=O)Cn1cc(-c3ccc(F)c(C)c3)nc1-c1ccccc1)CC2
InChIKey: XBIBNQLAEQMOEI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive modulation of human recombinant mGluR5 expressed in HEK293A cells by calcium based FLIPR assay
Measurement: EC50 = 769 nM (pChEMBL 6.110000133514404)
Descriptors: MW 503.6, ALogP 4.71, HBA 6, HBD 1, PSA 80.12, QED 0.43
Compound (SMILES): CC1=NC2CCN(C(=O)Cn3cc(-c4ccc(F)c(C)c4)nc3-c3ccccc3)CC2O1
InChIKey: WYMYQEHQOIOBNL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive modulation of human recombinant mGluR5 expressed in HEK293A cells by calcium based FLIPR assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 432.5, ALogP 4.08, HBA 5, HBD 0, PSA 59.72, QED 0.62
Compound (SMILES): CC1=NC2CCN(C(=O)Cn3cc(-c4ccc(F)c(C)c4)nc3-c3ccc(F)cc3)CC2O1
InChIKey: WDPTXUVLMFMBCH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive modulation of human recombinant mGluR5 expressed in HEK293A cells by calcium based FLIPR assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 450.49, ALogP 4.22, HBA 5, HBD 0, PSA 59.72, QED 0.6
Compound (SMILES): Cc1nc2c(s1)CN(C(=O)Cn1cc(-c3ccc(F)c(C)c3)nc1-c1ccc(F)cc1)C2
InChIKey: HWPJTSREUYQZNO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive modulation of human recombinant mGluR5 expressed in HEK293A cells by calcium based FLIPR assay
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 450.51, ALogP 5.11, HBA 5, HBD 0, PSA 51.02, QED 0.43
Compound (SMILES): Cc1cc(-c2cn(CC(=O)N3CCN(c4cccc(C#N)c4)C(=O)C3)c(-c3ccc(F)cc3)n2)ccc1F
InChIKey: NUMMYIGLOVCXMU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive modulation of human recombinant mGluR5 expressed in HEK293A cells by calcium based FLIPR assay
Measurement: EC50 = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 511.53, ALogP 4.55, HBA 5, HBD 0, PSA 82.23, QED 0.39
Compound (SMILES): Cc1nc2c(o1)CCN(C(=O)Cn1cc(-c3ccc(F)c(C)c3)nc1-c1ccccc1)C2
InChIKey: NOYOSCATYPPFNA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive modulation of human recombinant mGluR5 expressed in HEK293A cells by calcium based FLIPR assay
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 430.48, ALogP 4.55, HBA 5, HBD 0, PSA 64.16, QED 0.48
Compound (SMILES): COc1ccnc(N2CCN(C(=O)Cn3cc(-c4ccc(F)c(C)c4)nc3-c3ccccc3)CC2)c1
InChIKey: USUFLSWNPAKSOX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive modulation of human recombinant mGluR5 expressed in HEK293A cells by calcium based FLIPR assay
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 485.56, ALogP 4.42, HBA 6, HBD 0, PSA 63.49, QED 0.4
Compound (SMILES): Cc1cc(-c2cn(CC(=O)N3CCN(c4ccccn4)CC3)c(-c3ccccc3)n2)ccc1F
InChIKey: VWXOCUJRVXMYKN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive modulation of human recombinant mGluR5 expressed in HEK293A cells by calcium based FLIPR assay
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 455.54, ALogP 4.41, HBA 5, HBD 0, PSA 54.26, QED 0.45
Compound (SMILES): Cc1cc(-c2cn(CC(=O)N3CCN(c4ccccn4)CC3)c(-c3ccc(F)cc3)n2)ccc1F
InChIKey: CPBVVKIMYHVWGA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive modulation of human recombinant mGluR5 expressed in HEK293A cells by calcium based FLIPR assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 473.53, ALogP 4.55, HBA 5, HBD 0, PSA 54.26, QED 0.43
Compound (SMILES): Cc1cc(-c2cn(CC(=O)N3CCN(c4ncccn4)CC3)c(-c3ccccc3)n2)ccc1F
InChIKey: MOQDBKZFXWKCSA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive modulation of human recombinant mGluR5 expressed in HEK293A cells by calcium based FLIPR assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 456.53, ALogP 3.8, HBA 6, HBD 0, PSA 67.15, QED 0.46
Compound (SMILES): COc1cc(-c2noc3c2CCCC3NCc2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIKey: HJGGRUCQMXKPAK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells expressing APP after 5 hrs by sandwich immunoassay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 450.49, ALogP 5.29, HBA 6, HBD 1, PSA 65.11, QED 0.43
Compound (SMILES): COc1cc(-c2noc3c2CCCC3Nc2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: DLZOUNDRBRKJON-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells expressing APP after 5 hrs by sandwich immunoassay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 418.47, ALogP 5.47, HBA 6, HBD 1, PSA 65.11, QED 0.47
Compound (SMILES): COc1cc(-c2noc3c2CCCC3(O)c2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIKey: KIAJKLFNONPITC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells expressing APP after 5 hrs by sandwich immunoassay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 437.45, ALogP 4.69, HBA 6, HBD 1, PSA 73.31, QED 0.5
Compound (SMILES): COc1c(CCc2ccc(NS(C)(=O)=O)cc2)cc(-c2ccc[nH]c2=O)cc1C(C)(C)C
InChIKey: VQCSFAUVYAVXEJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4 in human liver microsomes assessed as inhibition of midazolam turnover preincubated for 3 mins followed by midazolam and NADPH addition measured after 5 mins by HPLC-MS/MS analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 454.59, ALogP 4.5, HBA 4, HBD 2, PSA 88.26, QED 0.55
Compound (SMILES): COc1c(NC(=O)c2ccc(NS(C)(=O)=O)cc2)cc(-c2ccc[nH]c2=O)cc1C(C)(C)C
InChIKey: IQGTYRBVWNLIFW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as inhibition of midazolam turnover preincubated for 3 mins followed by midazolam and NADPH addition measured after 5 mins by HPLC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 469.56, ALogP 3.97, HBA 5, HBD 3, PSA 117.36, QED 0.5
Compound (SMILES): COc1c(CCN2CCC(NS(C)(=O)=O)CC2)cc(-c2ccc[nH]c2=O)cc1C(C)(C)C
InChIKey: UBNVHIMTEMQRJP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as inhibition of midazolam turnover preincubated for 3 mins followed by midazolam and NADPH addition measured after 5 mins by HPLC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 461.63, ALogP 2.9, HBA 5, HBD 2, PSA 91.5, QED 0.66
Compound (SMILES): COc1c(/C=C/c2ccc(NS(C)(=O)=O)cc2)cc(-c2ccc[nH]c2=O)cc1C(C)(C)C
InChIKey: IRVBXJQSVGDYQB-DHZHZOJOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as inhibition of midazolam turnover preincubated for 3 mins followed by midazolam and NADPH addition measured after 5 mins by HPLC-MS/MS analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 452.58, ALogP 4.89, HBA 4, HBD 2, PSA 88.26, QED 0.52
Compound (SMILES): COc1c(C2CC2c2ccc(NS(C)(=O)=O)cc2)cc(-c2ccc[nH]c2=O)cc1C(C)(C)C
InChIKey: LYKFFNSXZSUFOZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as inhibition of midazolam turnover preincubated for 3 mins followed by midazolam and NADPH addition measured after 5 mins by HPLC-MS/MS analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 466.6, ALogP 4.99, HBA 4, HBD 2, PSA 88.26, QED 0.54
Compound (SMILES): CCCCOC(=O)C1=C(Nc2ccc(C)c(C)c2)SCC1=O
InChIKey: SMNLUMIFMWJVMH-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminal His10-tagged human DHODH (Met30 to Arg396) expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 319.43, ALogP 3.59, HBA 5, HBD 1, PSA 55.4, QED 0.49
Compound (SMILES): Cc1ccc(NC2=C(C(=O)OCC3CC3)C(=O)CS2)cc1C
InChIKey: ZOFWHCOWRDJROY-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminal His10-tagged human DHODH (Met30 to Arg396) expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 317.41, ALogP 3.2, HBA 5, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): Cc1ccc(NC2=C(C(N)=O)C(=O)CS2)cc1C
InChIKey: LUPFTOVHXLBOJE-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminal His10-tagged human DHODH (Met30 to Arg396) expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 262.33, ALogP 1.73, HBA 4, HBD 2, PSA 72.19, QED 0.81
Compound (SMILES): CCNC(=O)C1=C(Nc2ccc(C)c(C)c2)SCC1=O
InChIKey: KAURBYQHOMGOOP-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminal His10-tagged human DHODH (Met30 to Arg396) expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 290.39, ALogP 2.38, HBA 4, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): CCCNC(=O)C1=C(Nc2ccc(C)c(C)c2)SCC1=O
InChIKey: MPFFEVVNHJEGLP-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminal His10-tagged human DHODH (Met30 to Arg396) expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 = 6299 nM (pChEMBL 5.199999809265137)
Descriptors: MW 304.42, ALogP 2.77, HBA 4, HBD 2, PSA 58.2, QED 0.82
Compound (SMILES): CCCCNC(=O)C1=C(Nc2ccc(C)c(C)c2)SCC1=O
InChIKey: LWXBBEGWANELEZ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminal His10-tagged human DHODH (Met30 to Arg396) expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 = 4422 nM (pChEMBL 5.349999904632568)
Descriptors: MW 318.44, ALogP 3.16, HBA 4, HBD 2, PSA 58.2, QED 0.62
Compound (SMILES): Cc1ccc(NC2=C(C(=O)NC3CC3)C(=O)CS2)cc1C
InChIKey: UEYLPKZJUIRDMC-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminal His10-tagged human DHODH (Met30 to Arg396) expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 = 4109 nM (pChEMBL 5.389999866485596)
Descriptors: MW 302.4, ALogP 2.52, HBA 4, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): Cc1ccc(NC2=C(C(=O)NCC3CC3)C(=O)CS2)cc1C
InChIKey: ZVRSPLKWCKSVSM-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminal His10-tagged human DHODH (Met30 to Arg396) expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 = 1839 nM (pChEMBL 5.739999771118164)
Descriptors: MW 316.43, ALogP 2.77, HBA 4, HBD 2, PSA 58.2, QED 0.82
Compound (SMILES): COC(=O)C1=C(Nc2ccc3ccccc3c2)SCC1=O
InChIKey: BQKLXYWERWBKQN-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminal His10-tagged human DHODH (Met30 to Arg396) expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 299.35, ALogP 2.95, HBA 5, HBD 1, PSA 55.4, QED 0.7
Compound (SMILES): CCCOC(=O)C1=C(Nc2ccc3ccccc3c2)SCC1=O
InChIKey: SLVHAAHGRGWMSF-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminal His10-tagged human DHODH (Met30 to Arg396) expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 327.41, ALogP 3.73, HBA 5, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): CCCCOC(=O)C1=C(Nc2ccc3ccccc3c2)SCC1=O
InChIKey: ZRRODPZLDCOZTE-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminal His10-tagged human DHODH (Met30 to Arg396) expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 341.43, ALogP 4.12, HBA 5, HBD 1, PSA 55.4, QED 0.49
Compound (SMILES): CCNC(=O)C1=C(Nc2ccc3ccccc3c2)SCC1=O
InChIKey: UCCAYQVPOQVGNQ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminal His10-tagged human DHODH (Met30 to Arg396) expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 312.39, ALogP 2.92, HBA 4, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): CCCNC(=O)C1=C(Nc2ccc3ccccc3c2)SCC1=O
InChIKey: XEMKMQZVNCBOSS-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminal His10-tagged human DHODH (Met30 to Arg396) expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 326.42, ALogP 3.31, HBA 4, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): CCCCNC(=O)C1=C(Nc2ccc3ccccc3c2)SCC1=O
InChIKey: NHNSNTNYEGZHEY-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminal His10-tagged human DHODH (Met30 to Arg396) expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 340.45, ALogP 3.7, HBA 4, HBD 2, PSA 58.2, QED 0.62
Compound (SMILES): O=C1CSC(Nc2ccc3ccccc3c2)=C1C(=O)NC1CC1
InChIKey: QEFFVGCSJNFDNJ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminal His10-tagged human DHODH (Met30 to Arg396) expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 324.41, ALogP 3.06, HBA 4, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): O=C1CSC(Nc2ccc3ccccc3c2)=C1C(=O)NCC1CC1
InChIKey: IIPVGQQLJVWGCA-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminal His10-tagged human DHODH (Met30 to Arg396) expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 338.43, ALogP 3.31, HBA 4, HBD 2, PSA 58.2, QED 0.82
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc3ccccc3c2)OCC1=O
InChIKey: KDQAZKWASGPNFD-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminal His10-tagged human DHODH (Met30 to Arg396) expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 297.31, ALogP 2.63, HBA 5, HBD 1, PSA 64.63, QED 0.69
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(C)c(C)c2)OCC1=O
InChIKey: WERGBXKVAYRJMB-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminal His10-tagged human DHODH (Met30 to Arg396) expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 275.3, ALogP 2.09, HBA 5, HBD 1, PSA 64.63, QED 0.67
Compound (SMILES): CCOC(=O)C1=C(Nc2cnc3ccccc3c2)OCC1=O
InChIKey: LLRKEDWLKHYMCS-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminal His10-tagged human DHODH (Met30 to Arg396) expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 298.3, ALogP 2.02, HBA 6, HBD 1, PSA 77.52, QED 0.69
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc3c(c2)CCCC3)OCC1=O
InChIKey: ZNMMIHKCMGJQPG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminal His10-tagged human DHODH (Met30 to Arg396) expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 301.34, ALogP 2.35, HBA 5, HBD 1, PSA 64.63, QED 0.68
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc3c(c2)CCC3)OCC1=O
InChIKey: QPYNSAKOTACFCV-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminal His10-tagged human DHODH (Met30 to Arg396) expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 287.32, ALogP 1.96, HBA 5, HBD 1, PSA 64.63, QED 0.68
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(S(F)(F)(F)(F)F)cc2)OCC1=O
InChIKey: QCNHXCGLXOMXGP-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminal His10-tagged human DHODH (Met30 to Arg396) expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 373.3, ALogP 4.13, HBA 5, HBD 1, PSA 64.63, QED 0.48
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(C(F)(F)F)cc2)OCC1=O
InChIKey: ZLYUBKPLPSRVNB-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminal His10-tagged human DHODH (Met30 to Arg396) expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 315.25, ALogP 2.49, HBA 5, HBD 1, PSA 64.63, QED 0.68
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(C(F)(F)F)cc2)SCC1=O
InChIKey: NYHGCOVJPXIQNS-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminal His10-tagged human DHODH (Met30 to Arg396) expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 331.31, ALogP 3.21, HBA 5, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(S(F)(F)(F)(F)F)cc2)SCC1=O
InChIKey: DHTNSMKCJOAJNP-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminal His10-tagged human DHODH (Met30 to Arg396) expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 389.37, ALogP 4.85, HBA 5, HBD 1, PSA 55.4, QED 0.44
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(C(C)(C)C)cc2)SCC1=O
InChIKey: VCAOYIGAUNEHEB-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminal His10-tagged human DHODH (Met30 to Arg396) expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 319.43, ALogP 3.49, HBA 5, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(Cl)c(C(F)(F)F)c2)SCC1=O
InChIKey: HZQNOZHJMWVHLH-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminal His10-tagged human DHODH (Met30 to Arg396) expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 365.76, ALogP 3.86, HBA 5, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(Br)c(C(F)(F)F)c2)SCC1=O
InChIKey: HPYPYNNQAGZUPA-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminal His10-tagged human DHODH (Met30 to Arg396) expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 410.21, ALogP 3.97, HBA 5, HBD 1, PSA 55.4, QED 0.6
Compound (SMILES): CCOC(=O)C1=C(Nc2cccc(C(F)(F)F)c2)SCC1=O
InChIKey: BMXSWYGUOPGMDD-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminal His10-tagged human DHODH (Met30 to Arg396) expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 331.31, ALogP 3.21, HBA 5, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): CCOC(=O)C1=C(Nc2cc(Cl)cc(Cl)c2)SCC1=O
InChIKey: PUZRUSVUWRZIEI-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminal His10-tagged human DHODH (Met30 to Arg396) expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 332.21, ALogP 3.5, HBA 5, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(C)c(C)c2)SCC1=O
InChIKey: YHBVDSPFRLTLIU-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminal His10-tagged human DHODH (Met30 to Arg396) expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 291.37, ALogP 2.81, HBA 5, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(C)c(F)c2)SCC1=O
InChIKey: GHRUYKIPEPSDOQ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminal His10-tagged human DHODH (Met30 to Arg396) expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 295.33, ALogP 2.64, HBA 5, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(Br)cc2C)SCC1=O
InChIKey: YTRJXBKZFADVIR-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminal His10-tagged human DHODH (Met30 to Arg396) expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 356.24, ALogP 3.26, HBA 5, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc3c(c2)CCCC3)SCC1=O
InChIKey: PQXKOABPJMOKON-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminal His10-tagged human DHODH (Met30 to Arg396) expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 = 11982 nM (pChEMBL 4.920000076293945)
Descriptors: MW 317.41, ALogP 3.07, HBA 5, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): CCOC(=O)C1=C(Nc2cnc3ccccc3c2)SCC1=O
InChIKey: PIVQARJCNNMLOZ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminal His10-tagged human DHODH (Met30 to Arg396) expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 314.37, ALogP 2.74, HBA 6, HBD 1, PSA 68.29, QED 0.69
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc3ccccc3c2)SCC1=O
InChIKey: DVOJFGGTYYCCBD-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminal His10-tagged human DHODH (Met30 to Arg396) expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 313.38, ALogP 3.34, HBA 5, HBD 1, PSA 55.4, QED 0.69
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc3c(c2)CCC3)SCC1=O
InChIKey: AYIMABIWTVIPOD-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminal His10-tagged human DHODH (Met30 to Arg396) expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 303.38, ALogP 2.68, HBA 5, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc3cc4ccccc4cc3c2)SCC1=O
InChIKey: RTSOHJYTSZZSNW-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminal His10-tagged human DHODH (Met30 to Arg396) expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 363.44, ALogP 4.5, HBA 5, HBD 1, PSA 55.4, QED 0.42
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc3c(c2)c2ccccc2n3CC)SCC1=O
InChIKey: GNARGLVXBHVSSY-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminal His10-tagged human DHODH (Met30 to Arg396) expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 380.47, ALogP 4.32, HBA 6, HBD 1, PSA 60.33, QED 0.53
Compound (SMILES): Cc1ccc(NC2=CC(=O)CS2)cc1C
InChIKey: ONXMVKIYYGEYFD-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminal His10-tagged human DHODH (Met30 to Arg396) expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 219.31, ALogP 2.87, HBA 3, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): Cc1ccc(NC2=C(C(=O)O)C(=O)CS2)cc1C
InChIKey: ZUPKQUDJLJSCNG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminal His10-tagged human DHODH (Met30 to Arg396) expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 263.32, ALogP 2.33, HBA 4, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): O=C(O)C1=C(Nc2ccc3ccccc3c2)SCC1=O
InChIKey: FKKULCPACZKDHE-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminal His10-tagged human DHODH (Met30 to Arg396) expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 285.32, ALogP 2.86, HBA 4, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): COC(=O)C1=C(Nc2ccc(C)c(C)c2)SCC1=O
InChIKey: QXMZFQCBMZNHAI-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminal His10-tagged human DHODH (Met30 to Arg396) expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 277.35, ALogP 2.42, HBA 5, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): CCCOC(=O)C1=C(Nc2ccc(C)c(C)c2)SCC1=O
InChIKey: FWHNGRDLMRDIKZ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminal His10-tagged human DHODH (Met30 to Arg396) expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 = 11633 nM (pChEMBL 4.929999828338623)
Descriptors: MW 305.4, ALogP 3.2, HBA 5, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)[C@@H](O)C(=O)CC[C@]34C)[C@@H]1CCC2=O
InChIKey: MAPLEUYNDAGXIX-MOZDRDNRSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) using dibenzylfluorescein as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 29100 nM (pChEMBL 4.539999961853027)
Descriptors: MW 320.43, ALogP 2.25, HBA 4, HBD 2, PSA 74.6, QED 0.72
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=C(O)C(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
InChIKey: BQOIJSIMMIDHMO-FBPKJDBXSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) using dibenzylfluorescein as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 304.43, ALogP 3.76, HBA 3, HBD 2, PSA 57.53, QED 0.72
Compound (SMILES): C[C@]12CC[C@@H](O)C(=O)[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: XULDEWBYHYQPBA-KWQLSQEESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) using dibenzylfluorescein as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 306.45, ALogP 2.93, HBA 3, HBD 2, PSA 57.53, QED 0.72
Compound (SMILES): C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=C(O)C(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
InChIKey: PZVUPPKUNFKHBG-ZCZIVUJSSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) using dibenzylfluorescein as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 320.43, ALogP 2.74, HBA 4, HBD 3, PSA 77.76, QED 0.64
Compound (SMILES): CSCC[C@H](NC(=O)C1CCC(C)CC1)C(=O)Nc1ccncc1
InChIKey: OCZKGSPGDOPDAI-XUJLQICISA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis
Measurement: Kd = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 349.5, ALogP 3.08, HBA 4, HBD 2, PSA 71.09, QED 0.79
Compound (SMILES): CC1CCC(C(=O)N[C@H](C(=O)Nc2ccncc2)C(C)C)CC1
InChIKey: XFOOPEAQNDHLSW-XUJLQICISA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis
Measurement: Kd = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 317.43, ALogP 2.99, HBA 3, HBD 2, PSA 71.09, QED 0.88
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccc(F)c(F)c2)cc1F
InChIKey: WLDDQYVEHGQSBJ-MHZLTWQESA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis
Measurement: Kd < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 514.51, ALogP 5.63, HBA 3, HBD 3, PSA 86.88, QED 0.26
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)Nc3ccncc3)c(F)c2)cc1F
InChIKey: PCLXHWXZKLLONS-MHZLTWQESA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis
Measurement: Kd < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 526.54, ALogP 5.5, HBA 4, HBD 3, PSA 96.11, QED 0.25
Compound (SMILES): N#Cc1cccc(-c2ccc(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)Nc3ccncc3)c(F)c2)c1
InChIKey: ZGWVPROLWPUUKY-NDEPHWFRSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis
Measurement: Kd < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 503.54, ALogP 5.22, HBA 4, HBD 3, PSA 110.67, QED 0.28
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccc(OCc3ccccc3)c(F)c2)cc1F
InChIKey: ZXIQCJFJLNVIMZ-XIFFEERXSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis
Measurement: Kd < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 602.64, ALogP 7.07, HBA 4, HBD 3, PSA 96.11, QED 0.16
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccc(O)c(F)c2)cc1F
InChIKey: XIOYGMZYXAZGAH-SANMLTNESA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis
Measurement: Kd < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 512.52, ALogP 5.19, HBA 4, HBD 4, PSA 107.11, QED 0.24
Compound (SMILES): Nc1ccc(-c2ccc(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)Nc3ccncc3)c(F)c2)cc1
InChIKey: PMUBSODRTYULKH-MHZLTWQESA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis
Measurement: Kd < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 493.54, ALogP 4.93, HBA 4, HBD 4, PSA 112.9, QED 0.24