lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@]12CCCC=C1[C@@H](O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: UPJODXGWEXHPEK-BMSLSITRSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase activity in human placental microsomes determined by radiometric assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 288.43, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): CSc1nc(NCc2cccc(Br)c2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: UBFVUIBDLRKUPW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition human recombinant cSRC using KVEKIGEGTYGVVYK peptide substrate in presence of [gamma-32P]-ATP
Measurement: Ki = 1760 nM (pChEMBL 5.75)
Descriptors: MW 488.84, ALogP 5.9, HBA 6, HBD 1, PSA 55.63, QED 0.2
Compound (SMILES): COc1ccc(-c2cccc(C3=Nc4cc(C)c(C(F)(F)F)cc4NC(=O)C3)c2)cn1
InChIKey: LICCHTBTXHADRS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Partial displacement of [3H]LY354740 from recombinant rat mGluR2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 425.41, ALogP 5.55, HBA 4, HBD 1, PSA 63.58, QED 0.6
Compound (SMILES): Cc1ccc(-c2cccc(C3=Nc4cc(C)c(C(F)(F)F)cc4NC(=O)C3)c2)cn1
InChIKey: AYLJVNQNTREPFM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at recombinant rat mGluR2 expressed in forskolin-stimulated CHO cells assessed as inhibition of (1S,3R)-ACPD induced cAMP production
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 409.41, ALogP 5.85, HBA 3, HBD 1, PSA 54.35, QED 0.58
Compound (SMILES): CCc1ccc(-c2cccc(C3=Nc4cc(C)c(C(F)(F)F)cc4NC(=O)C3)c2)cn1
InChIKey: OTQPDRCRDRQGCP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Partial displacement of [3H]LY354740 from recombinant rat mGluR2
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 423.44, ALogP 6.1, HBA 3, HBD 1, PSA 54.35, QED 0.55
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccc(C4CC4)nc3)c1)=N2
InChIKey: BRXZXJKYSSGQAH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Partial displacement of [3H]LY354740 from recombinant rat mGluR2
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 435.45, ALogP 6.42, HBA 3, HBD 1, PSA 54.35, QED 0.52
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccc(C(C)C)nc3)c1)=N2
InChIKey: UEHPBECLKAXXKY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Partial displacement of [3H]LY354740 from recombinant rat mGluR2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 437.47, ALogP 6.66, HBA 3, HBD 1, PSA 54.35, QED 0.5
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccc(N)nc3)c1)=N2
InChIKey: JDKIKCPGDWEOOV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Partial displacement of [3H]LY354740 from recombinant rat mGluR2
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 410.4, ALogP 5.12, HBA 4, HBD 2, PSA 80.37, QED 0.62
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccc(N(C)C)nc3)c1)=N2
InChIKey: OFRRELNWJTXVFT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Partial displacement of [3H]LY354740 from recombinant rat mGluR2
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 438.45, ALogP 5.6, HBA 4, HBD 1, PSA 57.59, QED 0.58
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccnnc3)c1)=N2
InChIKey: OQTSPIQICMTNOL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Partial displacement of [3H]LY354740 from recombinant rat mGluR2
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 396.37, ALogP 4.93, HBA 4, HBD 1, PSA 67.24, QED 0.67
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3cccnn3)c1)=N2
InChIKey: OBJUJKUDVGWCOZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Partial displacement of [3H]LY354740 from recombinant rat mGluR2
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 396.37, ALogP 4.93, HBA 4, HBD 1, PSA 67.24, QED 0.67
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccncn3)c1)=N2
InChIKey: KSPQZUXVGDOVER-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Partial displacement of [3H]LY354740 from recombinant rat mGluR2
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 396.37, ALogP 4.93, HBA 4, HBD 1, PSA 67.24, QED 0.67
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3cncnc3)c1)=N2
InChIKey: QDLDPMCYEDESQJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Partial displacement of [3H]LY354740 from recombinant rat mGluR2
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 396.37, ALogP 4.93, HBA 4, HBD 1, PSA 67.24, QED 0.67
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3cnccn3)c1)=N2
InChIKey: JNFNUQBEVWFFJC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at recombinant rat mGluR2 expressed in forskolin-stimulated CHO cells assessed as inhibition of (1S,3R)-ACPD induced cAMP production
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 396.37, ALogP 4.93, HBA 4, HBD 1, PSA 67.24, QED 0.67
Compound (SMILES): Cc1cc(-c2cccc(C3=Nc4cc(C)c(C(F)(F)F)cc4NC(=O)C3)c2)cc(C)n1
InChIKey: LYTVXCQQTLUEQR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Partial displacement of [3H]LY354740 from recombinant rat mGluR2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 423.44, ALogP 6.16, HBA 3, HBD 1, PSA 54.35, QED 0.54
Compound (SMILES): CCc1cc(-c2cccc(C3=Nc4cc(C)c(C(F)(F)F)cc4NC(=O)C3)c2)cc(C)n1
InChIKey: AFSJGBXRHLXBHV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Partial displacement of [3H]LY354740 from recombinant rat mGluR2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 437.47, ALogP 6.41, HBA 3, HBD 1, PSA 54.35, QED 0.51
Compound (SMILES): Cc1cc(-c2cccc(C3=Nc4cc(C)c(C(F)(F)F)cc4NC(=O)C3)c2)cc(C2CC2)n1
InChIKey: VTINYWRQUSLDBE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Partial displacement of [3H]LY354740 from recombinant rat mGluR2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 449.48, ALogP 6.72, HBA 3, HBD 1, PSA 54.35, QED 0.48
Compound (SMILES): Cc1cc(-c2cccc(C3=Nc4cc(C)c(C(F)(F)F)cc4NC(=O)C3)c2)cc(CO)n1
InChIKey: GDYWGLMQEGYXFJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Partial displacement of [3H]LY354740 from recombinant rat mGluR2
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 439.44, ALogP 5.34, HBA 4, HBD 2, PSA 74.58, QED 0.58
Compound (SMILES): COCc1cc(-c2cccc(C3=Nc4cc(C)c(C(F)(F)F)cc4NC(=O)C3)c2)cc(C)n1
InChIKey: GLVWQOVJLGBNIH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at recombinant rat mGluR2 expressed in forskolin-stimulated CHO cells assessed as inhibition of (1S,3R)-ACPD induced cAMP production
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 453.46, ALogP 5.99, HBA 4, HBD 1, PSA 63.58, QED 0.53
Compound (SMILES): Cc1cc(-c2cccc(C3=Nc4cc(C(F)(F)F)c(C(F)(F)F)cc4NC(=O)C3)c2)cc(C)n1
InChIKey: RDJDMZJABCQSJX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Partial displacement of [3H]LY354740 from recombinant rat mGluR2
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 477.41, ALogP 6.87, HBA 3, HBD 1, PSA 54.35, QED 0.41
Compound (SMILES): O=C1CC(c2cccc(-c3ccncc3)c2)=Nc2ccc(C(F)(F)F)cc2N1
InChIKey: JYTRCRINABXASK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Partial displacement of [3H]LY354740 from recombinant rat mGluR2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 381.36, ALogP 5.23, HBA 3, HBD 1, PSA 54.35, QED 0.66
Compound (SMILES): CCOc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccncc3)c1)=N2
InChIKey: QFBDRSIFOKYSDY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Partial displacement of [3H]LY354740 from recombinant rat mGluR2
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 425.41, ALogP 5.63, HBA 4, HBD 1, PSA 63.58, QED 0.59
Compound (SMILES): O=C1CC(c2cccc(-c3ccncc3)c2)=Nc2ccc(Cl)cc2N1
InChIKey: QWFYXUVFCJKYON-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at recombinant rat mGluR2 expressed in forskolin-stimulated CHO cells assessed as inhibition of (1S,3R)-ACPD induced cAMP production
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 347.81, ALogP 4.87, HBA 3, HBD 1, PSA 54.35, QED 0.72
Compound (SMILES): Cc1cc(-c2cccc(C3=Nc4cc(Cl)c(Cl)cc4NC(=O)C3)c2)ccn1
InChIKey: CMLVJJVYIVBZNH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at recombinant rat mGluR2 expressed in forskolin-stimulated CHO cells assessed as inhibition of (1S,3R)-ACPD induced cAMP production
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 396.28, ALogP 5.83, HBA 3, HBD 1, PSA 54.35, QED 0.59
Compound (SMILES): Cc1cc(-c2cccc(C3=Nc4ccc(C(F)(F)F)cc4NC(=O)C3)c2)ccn1
InChIKey: DFWDFOZNVALGES-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Antagonist activity at rat mGluR3 receptor expressed in CHO cells assessed as inhibition of GIRK current
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 395.38, ALogP 5.54, HBA 3, HBD 1, PSA 54.35, QED 0.62
Compound (SMILES): CCOc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccnc(C)c3)c1)=N2
InChIKey: XXIAOXVQWLJIRI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Antagonist activity at rat mGluR3 receptor expressed in CHO cells assessed as inhibition of GIRK current
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 439.44, ALogP 5.94, HBA 4, HBD 1, PSA 63.58, QED 0.55
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)N2CCCCC2CO)CN3c2ccccc2)cc1
InChIKey: VXBKNOLUPHJXTB-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 546.71, ALogP 3.64, HBA 5, HBD 1, PSA 84.4, QED 0.62
Compound (SMILES): COC(=O)CNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)C1=O
InChIKey: XYCDEPJXULMTQT-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 520.63, ALogP 2.55, HBA 6, HBD 1, PSA 99.26, QED 0.59
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)NCCC(=O)O)CN3c2ccccc2)cc1
InChIKey: OYJRDZNUIOZDQL-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 520.63, ALogP 2.86, HBA 5, HBD 2, PSA 110.26, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)NC1CCN(C(=O)CN2CN(c3ccccc3)C3(CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)C2=O)CC1
InChIKey: XBPPSPSYMKADRG-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 631.82, ALogP 4.78, HBA 6, HBD 1, PSA 102.5, QED 0.51
Compound (SMILES): CC(C)(C)OC(=O)NC1CCN(C(=O)CN2CN(c3ccccc3)C3(CCN(C(=O)c4ccc(C5CCCCC5)cc4)CC3)C2=O)CC1
InChIKey: QQUDGGAQOQUYHH-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 657.86, ALogP 5.53, HBA 6, HBD 1, PSA 102.5, QED 0.44
Compound (SMILES): CC(C)(C)OC(=O)NC1CCCN(C(=O)CN2CN(c3ccccc3)C3(CCN(C(=O)c4ccc(C5CCCCC5)cc4)CC3)C2=O)C1
InChIKey: QLQPRMMKOPRMGI-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 657.86, ALogP 5.53, HBA 6, HBD 1, PSA 102.5, QED 0.44
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)NCCO)CN3c2ccccc2)cc1
InChIKey: YTKWKIHGPDDUPY-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 492.62, ALogP 2.37, HBA 5, HBD 2, PSA 93.19, QED 0.65
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)NCCCO)CN3c2ccccc2)cc1
InChIKey: IMQZHUYGHHMTGK-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 506.65, ALogP 2.76, HBA 5, HBD 2, PSA 93.19, QED 0.56
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)NCCCCO)CN3c2ccccc2)cc1
InChIKey: POWYUAASQOPXBA-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 520.67, ALogP 3.15, HBA 5, HBD 2, PSA 93.19, QED 0.52
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)NCCCCCO)CN3c2ccccc2)cc1
InChIKey: CRNWRKUIVNGMLY-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 534.7, ALogP 3.54, HBA 5, HBD 2, PSA 93.19, QED 0.48
Compound (SMILES): CC(C)(C)OC(=O)NCNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)C1=O
InChIKey: PUURQYDWRGSCDC-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 577.73, ALogP 3.86, HBA 6, HBD 2, PSA 111.29, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)NCCNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)C1=O
InChIKey: HMCYBGTVGFGTSE-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 591.75, ALogP 3.91, HBA 6, HBD 2, PSA 111.29, QED 0.47
Compound (SMILES): CC(C)(C)OC(=O)NCCCNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)C1=O
InChIKey: LOZWVJISMLUCQZ-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 605.78, ALogP 4.3, HBA 6, HBD 2, PSA 111.29, QED 0.43
Compound (SMILES): CCc1nn(CC)c(C2CCN(C(=O)CN3CN(c4ccccc4)C4(CCN(C(=O)c5ccc(C(C)(C)C)cc5)CC4)C3=O)CC2)c1CC
InChIKey: SZVRYGJNXRMNNE-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 666.91, ALogP 6.01, HBA 6, HBD 0, PSA 81.99, QED 0.29
Compound (SMILES): CCc1nn(CC)c(C2CCN(C(=O)CN3CN(c4ccccc4)C4(CCN(C(=O)c5ccc(C(C)(C)C)cc5)CC4)C3=O)CC2)c1C
InChIKey: DCOYUNGQGIUHDY-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 652.88, ALogP 5.76, HBA 6, HBD 0, PSA 81.99, QED 0.32
Compound (SMILES): CC1(C)CC(OC(=O)CN2CN(c3ccccc3)C3(CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)C2=O)CC(C)(C)N1
InChIKey: FCPFLYPSHXYJIO-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 588.79, ALogP 5.12, HBA 6, HBD 1, PSA 82.19, QED 0.49
Compound (SMILES): CC1(C)CC(OC(=O)CN2CN(c3ccccc3)C3(CCN(C(=O)c4ccc(C5CCCCC5)cc4)CC3)C2=O)CC(C)(C)N1
InChIKey: GGPSXLGYSJTGMV-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 614.83, ALogP 5.87, HBA 6, HBD 1, PSA 82.19, QED 0.41
Compound (SMILES): CCn1nc(Cc2ccccc2)cc1C1CCN(C(=O)CN2CN(c3ccccc3)C3(CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)C2=O)CC1
InChIKey: NIBVPKCUKUJSSR-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 700.93, ALogP 6.48, HBA 6, HBD 0, PSA 81.99, QED 0.21
Compound (SMILES): CCc1c(C)c(C2CCN(C(=O)CN3CN(c4ccccc4)C4(CCN(C(=O)c5ccc(C(C)(C)C)cc5)CC4)C3=O)CC2)nn1CC
InChIKey: OOIPAMWXAMJXGE-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 652.88, ALogP 5.76, HBA 6, HBD 0, PSA 81.99, QED 0.32
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: LGQXIBDZTQDVOR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone PPAR-green from N-terminal His-tagged human PPARgamma-LBD after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 973 nM (pChEMBL 6.010000228881836)
Descriptors: MW 385.38, ALogP 4.67, HBA 6, HBD 0, PSA 87.26, QED 0.22
Compound (SMILES): C[C@@]1(F)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIKey: GFEXCNGIPRYQFE-GITKWUPZSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B polymerase
Measurement: IC50 = 5940 nM (pChEMBL 5.230000019073486)
Descriptors: MW 539.2, ALogP -0.97, HBA 13, HBD 7, PSA 278.87, QED 0.2
Compound (SMILES): Cc1c([C@@H](C)OC(=O)Nc2ccccc2)sc2ncnn12
InChIKey: AOUUMBPBMVOBSP-SNVBAGLBSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as doxycycline induced calcium mobilization
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 302.36, ALogP 3.41, HBA 6, HBD 1, PSA 68.52, QED 0.8
Compound (SMILES): Cc1c(C(C)OC(=O)NC2CCCCC2)oc2ncnn12
InChIKey: CNFIVLKIXHARPC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as doxycycline induced calcium mobilization
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 292.34, ALogP 2.75, HBA 6, HBD 1, PSA 81.66, QED 0.94
Compound (SMILES): Cc1c(C(C)OC(=O)Nc2ccccc2)oc2ncnn12
InChIKey: GLKOLRAYQWILGD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as doxycycline induced calcium mobilization
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 286.29, ALogP 2.94, HBA 6, HBD 1, PSA 81.66, QED 0.8
Compound (SMILES): Cc1c(C(C)OC(=O)Nc2ccccc2Cl)oc2ncnn12
InChIKey: ODJNQISLLXNXAN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as doxycycline induced calcium mobilization
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 320.74, ALogP 3.59, HBA 6, HBD 1, PSA 81.66, QED 0.8
Compound (SMILES): Cc1c(C(C)OC(=O)Nc2cccc(Cl)c2)oc2ncnn12
InChIKey: CXZQMAQITIABQR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as doxycycline induced calcium mobilization
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 320.74, ALogP 3.59, HBA 6, HBD 1, PSA 81.66, QED 0.8
Compound (SMILES): Cc1c(C(C)OC(=O)Nc2ccc(Cl)cc2)oc2ncnn12
InChIKey: YABYCKKYALWPEX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as doxycycline induced calcium mobilization
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 320.74, ALogP 3.59, HBA 6, HBD 1, PSA 81.66, QED 0.8
Compound (SMILES): Cc1c(C(C)OC(=O)Nc2ccc(Cl)c(Cl)c2)oc2ncnn12
InChIKey: UUOVGXMBILZJEO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as doxycycline induced calcium mobilization
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 355.18, ALogP 4.25, HBA 6, HBD 1, PSA 81.66, QED 0.76
Compound (SMILES): Cc1c(C(C)OC(=O)Nc2cccc(F)c2)oc2ncnn12
InChIKey: ATXBXIQFGFGNFK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as doxycycline induced calcium mobilization
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 304.28, ALogP 3.08, HBA 6, HBD 1, PSA 81.66, QED 0.8
Compound (SMILES): Cc1c(C(C)OC(=O)Nc2ccccc2)oc2nc(Cl)nn12
InChIKey: VWMLTODHNBXOFD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as doxycycline induced calcium mobilization
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 320.74, ALogP 3.59, HBA 6, HBD 1, PSA 81.66, QED 0.8
Compound (SMILES): Cc1c(C(C)OC(=O)Nc2ccccc2)oc2nc(C3CC3)nn12
InChIKey: NRUKXBVEHWTHOE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as doxycycline induced calcium mobilization
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 326.36, ALogP 3.82, HBA 6, HBD 1, PSA 81.66, QED 0.79
Compound (SMILES): Cc1c(C(C)OC(=O)Nc2ccccc2)oc2nc(-c3cccs3)nn12
InChIKey: OXIMUVHHPPICNK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as doxycycline induced calcium mobilization
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 368.42, ALogP 4.67, HBA 7, HBD 1, PSA 81.66, QED 0.57
Compound (SMILES): Cc1c(C(C)OC(=O)Nc2ccccc2)oc2nc(-c3ccc(F)cc3)nn12
InChIKey: XSSHNPMTMMRVST-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as doxycycline induced calcium mobilization
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 380.38, ALogP 4.75, HBA 6, HBD 1, PSA 81.66, QED 0.55
Compound (SMILES): Cc1nc2oc(C(C)OC(=O)Nc3ccccc3)c(C)n2n1
InChIKey: YOOLNDVTUWWSFB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as doxycycline induced calcium mobilization
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 300.32, ALogP 3.25, HBA 6, HBD 1, PSA 81.66, QED 0.8
Compound (SMILES): Cc1c(C(C)OC(=O)Nc2ccccc2)oc2nc(C(F)(F)F)nn12
InChIKey: BDNZVCRTCLYQQP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as doxycycline induced calcium mobilization
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 354.29, ALogP 3.96, HBA 6, HBD 1, PSA 81.66, QED 0.77
Compound (SMILES): CC(OC(=O)Nc1ccccc1)c1cn2ncnc2s1
InChIKey: JJFHKZDZNZKXCY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as doxycycline induced calcium mobilization
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 288.33, ALogP 3.1, HBA 6, HBD 1, PSA 68.52, QED 0.8
Compound (SMILES): Cc1c(COC(=O)Nc2ccccc2)sc2ncnn12
InChIKey: AQHDPZJWXRAEAB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as doxycycline induced calcium mobilization
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 288.33, ALogP 2.85, HBA 6, HBD 1, PSA 68.52, QED 0.8
Compound (SMILES): O=C(Nc1ccccc1)OCc1cn2ncnc2s1
InChIKey: SONPUYUNALZLLZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as doxycycline induced calcium mobilization
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 274.31, ALogP 2.54, HBA 6, HBD 1, PSA 68.52, QED 0.8
Compound (SMILES): Cc1c(C(C)OC(=O)N(C)c2ccccc2)sc2ncnn12
InChIKey: IEKLDABYSCMDOV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as doxycycline induced calcium mobilization
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 316.39, ALogP 3.43, HBA 6, HBD 0, PSA 59.73, QED 0.74
Compound (SMILES): Cc1c([C@H](C)OC(=O)Nc2ccccc2)sc2ncnn12
InChIKey: AOUUMBPBMVOBSP-JTQLQIEISA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as doxycycline induced calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.36, ALogP 3.41, HBA 6, HBD 1, PSA 68.52, QED 0.8
Compound (SMILES): Cc1c(C(C)OC(=O)Nc2ccccc2)sc2nccn12
InChIKey: DOEHRRKVBJGRIT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as doxycycline induced calcium mobilization
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 301.37, ALogP 4.01, HBA 5, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): Cc1c(C(C)OC(=O)Nc2ccccc2)sc2nncn12
InChIKey: AZHSOFPRXQUGTL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as doxycycline induced calcium mobilization
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 302.36, ALogP 3.41, HBA 6, HBD 1, PSA 68.52, QED 0.8
Compound (SMILES): Cc1c(C(C)OC(=O)Nc2cccnc2)sc2ncnn12
InChIKey: ZWCFEPUPFPLOML-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as doxycycline induced calcium mobilization
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 303.35, ALogP 2.8, HBA 7, HBD 1, PSA 81.41, QED 0.8
Compound (SMILES): Cc1c(C(C)OC(=O)Nc2cccc(F)c2)sc2nncn12
InChIKey: HXUSUWGGPOJXNZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as doxycycline induced calcium mobilization
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 320.35, ALogP 3.55, HBA 6, HBD 1, PSA 68.52, QED 0.8
Compound (SMILES): Cc1c([C@@H](C)OC(=O)Nc2cccc(F)c2)sc2nncn12
InChIKey: HXUSUWGGPOJXNZ-SECBINFHSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as doxycycline induced calcium mobilization
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 320.35, ALogP 3.55, HBA 6, HBD 1, PSA 68.52, QED 0.8
Compound (SMILES): Cc1c(C(C)OC(=O)Nc2ccccc2)sc2ncnn12
InChIKey: AOUUMBPBMVOBSP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as doxycycline induced calcium mobilization
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 302.36, ALogP 3.41, HBA 6, HBD 1, PSA 68.52, QED 0.8
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)OC[C@H]1CCP(=O)([O-])O1.[Na+]
InChIKey: VIIPRQLOBRWSRN-ZMBIFBSDSA-M
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant ATX mediated hydrolysis of FS-3
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 418.56, ALogP 6.77, HBA 4, HBD 1, PSA 72.83, QED 0.15
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1CCP(=O)([O-])O1.[Na+]
InChIKey: VIIPRQLOBRWSRN-BOXHHOBZSA-M
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant ATX mediated hydrolysis of FS-3
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 418.56, ALogP 6.77, HBA 4, HBD 1, PSA 72.83, QED 0.15
Compound (SMILES): Cc1ccc2oc(=O)c(CC(CCc3ccc(OCCN(C)C)cc3)C(=O)NO)cc2c1
InChIKey: WRLLSTLVYRVAEC-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE by fluorescent spectroscopy
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 438.52, ALogP 3.34, HBA 6, HBD 2, PSA 92.01, QED 0.29
Compound (SMILES): CCN(CC)CCOc1ccc(CCC(Cc2cc3cc(C)ccc3oc2=O)C(=O)NO)cc1
InChIKey: QJCRHWHXKZBHCY-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE by fluorescent spectroscopy
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 466.58, ALogP 4.12, HBA 6, HBD 2, PSA 92.01, QED 0.24
Compound (SMILES): CCN(CC)CCOc1ccc(CCC(Cc2cc3ccc(F)cc3oc2=O)C(=O)NO)cc1
InChIKey: FESDJRXXBUYBLT-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE by fluorescent spectroscopy
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 470.54, ALogP 3.95, HBA 6, HBD 2, PSA 92.01, QED 0.24
Compound (SMILES): CCN(CC)CCOc1ccc(CCC(Cc2cc3ccc(C)cc3oc2=O)C(=O)NO)cc1
InChIKey: UNOIUBNRWWBQDJ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE by fluorescent spectroscopy
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 466.58, ALogP 4.12, HBA 6, HBD 2, PSA 92.01, QED 0.24
Compound (SMILES): Cc1cc(COc2ccc([C@]3(N)CCN([C@@H](C(=O)NO)C(C)C)C3=O)cc2)c2ccccc2n1
InChIKey: VINTZLVANMVXOH-ZEQKJWHPSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE by fluorescent spectroscopy
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 462.55, ALogP 3.04, HBA 6, HBD 3, PSA 117.78, QED 0.37
Compound (SMILES): Cc1ccc2oc(=O)c(CC(CCCCc3ccccc3)C(=O)NO)cc2c1
InChIKey: OORDDBSQINIMJU-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE by fluorescent spectroscopy
Measurement: IC50 = 32.82 nM (pChEMBL 7.480000019073486)
Descriptors: MW 379.46, ALogP 4.18, HBA 4, HBD 2, PSA 79.54, QED 0.27
Compound (SMILES): Cc1ccc2oc(=O)c(CC(CCc3ccc(O)cc3)C(=O)NO)cc2c1
InChIKey: OKJLVTXXSSQVIG-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE by fluorescent spectroscopy
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 367.4, ALogP 3.1, HBA 5, HBD 3, PSA 99.77, QED 0.35
Compound (SMILES): Cc1ccc2oc(=O)c(CC(Cc3ccc(OCCN4CCCCC4)cc3)C(=O)NO)cc2c1
InChIKey: ARCRXGOGDAPKEY-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE by fluorescent spectroscopy
Measurement: IC50 = 10.94 nM (pChEMBL 7.960000038146973)
Descriptors: MW 464.56, ALogP 3.87, HBA 6, HBD 2, PSA 92.01, QED 0.28
Compound (SMILES): Cc1ccc2oc(=O)c(CC(Cc3cccc(OCCN4CCCCC4)c3)C(=O)NO)cc2c1
InChIKey: IJISOXVPVQWLAY-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE by fluorescent spectroscopy
Measurement: IC50 = 1.07 nM (pChEMBL 8.970000267028809)
Descriptors: MW 464.56, ALogP 3.87, HBA 6, HBD 2, PSA 92.01, QED 0.28
Compound (SMILES): Cc1ccc2oc(=O)c(CC(CCc3ccc(OCCN4CCCCC4)cc3)C(=O)NO)cc2c1
InChIKey: GOUYMPANMMVPFE-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE by fluorescent spectroscopy
Measurement: IC50 = 1.04 nM (pChEMBL 8.979999542236328)
Descriptors: MW 478.59, ALogP 4.26, HBA 6, HBD 2, PSA 92.01, QED 0.26
Compound (SMILES): Cc1ccc2oc(=O)c(CC(CCc3cccc(OCCN4CCCCC4)c3)C(=O)NO)cc2c1
InChIKey: MYFAXYOWANOMSJ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE by fluorescent spectroscopy
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 478.59, ALogP 4.26, HBA 6, HBD 2, PSA 92.01, QED 0.26
Compound (SMILES): Cc1ccc2oc(=O)c(CC(CCCc3ccc(OCCN4CCCCC4)cc3)C(=O)NO)cc2c1
InChIKey: JAZDDPKAAYCQHV-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE by fluorescent spectroscopy
Measurement: IC50 = 1.07 nM (pChEMBL 8.970000267028809)
Descriptors: MW 492.62, ALogP 4.65, HBA 6, HBD 2, PSA 92.01, QED 0.23
Compound (SMILES): Cc1ccc2oc(=O)c(CC(CCCc3cccc(OCCN4CCCCC4)c3)C(=O)NO)cc2c1
InChIKey: RSUMJYYMCXRSNU-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE by fluorescent spectroscopy
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 492.62, ALogP 4.65, HBA 6, HBD 2, PSA 92.01, QED 0.23
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1)NO
InChIKey: QIGGJMQSVPHSJB-YRNVUSSQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-induced EGFR phosphorylation in human CAL27 cells overexpressing EGFR after 16 hrs by Western blot
Measurement: IC50 < 32 nM (pChEMBL 7.494999885559082)
Descriptors: MW 530.94, ALogP 6.52, HBA 7, HBD 3, PSA 109.51, QED 0.12
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)s1)NO
InChIKey: SUBNLERWESOYMX-YRNVUSSQSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of Flag tagged human recombinant HDAC3 expressed in Sf21 cells coexpressing SMRT DAD domain
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 547.01, ALogP 6.99, HBA 7, HBD 3, PSA 96.37, QED 0.11
Compound (SMILES): O=C(/C=C/c1cccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)c1)NO
InChIKey: HRIQVCCRXNQUAH-KPKJPENVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 540.98, ALogP 6.93, HBA 6, HBD 3, PSA 96.37, QED 0.11
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)cc1)NO
InChIKey: QAQXTNHOYJTPGB-AWNIVKPZSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of Flag tagged human recombinant HDAC3 expressed in Sf21 cells coexpressing SMRT DAD domain
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 540.98, ALogP 6.93, HBA 6, HBD 3, PSA 96.37, QED 0.11
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: DWLVUAOJOFAURW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 580.02, ALogP 7.84, HBA 7, HBD 3, PSA 115.3, QED 0.16
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)s1
InChIKey: NVVASLWKXTZLJN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 596.09, ALogP 8.31, HBA 7, HBD 3, PSA 102.16, QED 0.15
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: IBUAKKIEDFKTKJ-RVDMUPIBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 606.06, ALogP 8.24, HBA 7, HBD 3, PSA 115.3, QED 0.11
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1cccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)c1
InChIKey: OZWPBBYNOKRDFB-LFIBNONCSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 616.1, ALogP 8.65, HBA 6, HBD 3, PSA 102.16, QED 0.11
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)cc1
InChIKey: NREXZVOJRVRMAI-LICLKQGHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 616.1, ALogP 8.65, HBA 6, HBD 3, PSA 102.16, QED 0.11
Compound (SMILES): Nc1ccccc1NC(=O)CCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)cc1
InChIKey: WYZOMYWEQQWFAG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 618.11, ALogP 8.57, HBA 6, HBD 3, PSA 102.16, QED 0.13
Compound (SMILES): O=C(NO)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: ZMYUKKKHJVNBAM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 504.91, ALogP 6.12, HBA 7, HBD 3, PSA 109.51, QED 0.18
Compound (SMILES): O=C(NO)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)s1
InChIKey: DNZYOZKYEXTOPJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 520.97, ALogP 6.59, HBA 7, HBD 3, PSA 96.37, QED 0.17
Compound (SMILES): C=CCCCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: FMVJHYQQNCBSFY-NRJIIXGOSA-N
Target: Phospholipid-transporting ATPase ABCA1 (SINGLE PROTEIN), Mus musculus
UniProt: P41233
Assay: Induction of ABCA1-mediated [3H]cholesterol efflux in mouse J774 macrophages after 4 hrs
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 2736.21
Compound (SMILES): C=CCCCCC[C@@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: CNJZYYSYQQHXKX-OIZJXTJWSA-N
Target: Phospholipid-transporting ATPase ABCA1 (SINGLE PROTEIN), Mus musculus
UniProt: P41233
Assay: Induction of ABCA1-mediated [3H]cholesterol efflux in mouse J774 macrophages after 4 hrs
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 2765.25
Compound (SMILES): C=CCCCCC[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ATOFTLUWJFXIPU-ZNJARFGPSA-N
Target: Phospholipid-transporting ATPase ABCA1 (SINGLE PROTEIN), Mus musculus
UniProt: P41233
Assay: Induction of ABCA1-mediated [3H]cholesterol efflux in mouse J774 macrophages after 4 hrs
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 2717.21
Compound (SMILES): C=CCCCCC[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: AYBQVENUQBUQCL-QIUKSTIKSA-N
Target: Phospholipid-transporting ATPase ABCA1 (SINGLE PROTEIN), Mus musculus
UniProt: P41233
Assay: Induction of ABCA1-mediated [3H]cholesterol efflux in mouse J774 macrophages after 4 hrs
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 2736.21