lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(CN1CCCCC1)P(=O)(O)O
InChIKey: ZUQPVFADDWEXEY-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human ERAP2 preincubated for 30 to 60 mins followed by addition of Arg-AMC as substrate measured for 15 mins by spectrofluorimetric method
Measurement: Ki = 622 nM (pChEMBL 6.210000038146973)
Descriptors: MW 208.2, ALogP -0.07, HBA 3, HBD 3, PSA 86.79, QED 0.57
Compound (SMILES): NCC(N)P(=O)(O)CC(Cc1ccccc1)C(=O)O
InChIKey: JWNQCURWOLEWRL-UHFFFAOYSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P28839
Assay: Inhibition of porcine kidney leucine aminopeptidase M17 using Leu-AMC as substrate preincubated for 30 to 60 mins followed by substrate addition measured for 15 mins by spectrofluorimetric analysis
Measurement: Ki = 64400 nM (pChEMBL 4.190000057220459)
Descriptors: MW 286.27, ALogP 0.44, HBA 4, HBD 4, PSA 126.64, QED 0.54
Compound (SMILES): CCCNCC(N)P(=O)(O)CC(Cc1ccccc1)C(=O)O
InChIKey: OPXCWKOZEIXPRF-UHFFFAOYSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P28839
Assay: Inhibition of porcine kidney leucine aminopeptidase M17 using Leu-AMC as substrate preincubated for 30 to 60 mins followed by substrate addition measured for 15 mins by spectrofluorimetric analysis
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 328.35, ALogP 1.48, HBA 4, HBD 4, PSA 112.65, QED 0.38
Compound (SMILES): CC(C)CNCC(N)P(=O)(O)CC(Cc1ccccc1)C(=O)O
InChIKey: WQCVTAYXCVGUSK-UHFFFAOYSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P28839
Assay: Inhibition of porcine kidney leucine aminopeptidase M17 using Leu-AMC as substrate preincubated for 30 to 60 mins followed by substrate addition measured for 15 mins by spectrofluorimetric analysis
Measurement: Ki = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 342.38, ALogP 1.73, HBA 4, HBD 4, PSA 112.65, QED 0.48
Compound (SMILES): NC(CNC1CCCCC1)P(=O)(O)CC(Cc1ccccc1)C(=O)O
InChIKey: DDFITBNCTUGZCA-UHFFFAOYSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P28839
Assay: Inhibition of porcine kidney leucine aminopeptidase M17 using Leu-AMC as substrate preincubated for 30 to 60 mins followed by substrate addition measured for 15 mins by spectrofluorimetric analysis
Measurement: Ki = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 368.41, ALogP 2.41, HBA 4, HBD 4, PSA 112.65, QED 0.5
Compound (SMILES): NC(CNC1CCCCCC1)P(=O)(O)CC(Cc1ccccc1)C(=O)O
InChIKey: CCYMPAKREBKHRA-UHFFFAOYSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P28839
Assay: Inhibition of porcine kidney leucine aminopeptidase M17 using Leu-AMC as substrate preincubated for 30 to 60 mins followed by substrate addition measured for 15 mins by spectrofluorimetric analysis
Measurement: Ki = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 382.44, ALogP 2.8, HBA 4, HBD 4, PSA 112.65, QED 0.39
Compound (SMILES): COc1ccc(CCNCC(N)P(=O)(O)CC(Cc2ccccc2)C(=O)O)cc1
InChIKey: XGTZMRSSJSALMZ-UHFFFAOYSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P28839
Assay: Inhibition of porcine kidney leucine aminopeptidase M17 using Leu-AMC as substrate preincubated for 30 to 60 mins followed by substrate addition measured for 15 mins by spectrofluorimetric analysis
Measurement: Ki = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 420.45, ALogP 2.33, HBA 5, HBD 4, PSA 121.88, QED 0.31
Compound (SMILES): CC(=O)Nc1cccc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1
InChIKey: KOCGSQKBNAQPDU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonistic activity at human dopamine D2 receptor measured after 60 mins by Ultra Lance cAMP assay
Measurement: IC50 = 98.4 nM (pChEMBL 7.010000228881836)
Descriptors: MW 436.38, ALogP 4.93, HBA 4, HBD 1, PSA 44.81, QED 0.6
Compound (SMILES): CNC(=O)c1cccc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1
InChIKey: HMGRFTFFMNAXLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonistic activity at human 5-HT2A receptor assessed as calcium flux after 10 mins by FLIPR assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 436.38, ALogP 4.33, HBA 4, HBD 1, PSA 44.81, QED 0.63
Compound (SMILES): NC(=O)c1cccc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1
InChIKey: SOZCVVWRGJYGHC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonistic activity at human 5-HT2A receptor assessed as calcium flux after 10 mins by FLIPR assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 422.36, ALogP 4.07, HBA 4, HBD 1, PSA 58.8, QED 0.65
Compound (SMILES): CCNC(=O)c1cccc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1
InChIKey: JVLDTZWMLFDIDQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonistic activity at human 5-HT2A receptor assessed as calcium flux after 10 mins by FLIPR assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 450.41, ALogP 4.72, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): CCCCCNC(=O)c1cccc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1
InChIKey: BEDKCFOHYKZSPB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonistic activity at human 5-HT2A receptor assessed as calcium flux after 10 mins by FLIPR assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 492.49, ALogP 5.89, HBA 4, HBD 1, PSA 44.81, QED 0.38
Compound (SMILES): CNC(=O)c1cc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)ccc1C
InChIKey: VMRWCUCWOOVEQE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonistic activity at human 5-HT2A receptor assessed as calcium flux after 10 mins by FLIPR assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 450.41, ALogP 4.64, HBA 4, HBD 1, PSA 44.81, QED 0.6
Compound (SMILES): CNC(=O)c1cc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)ccc1F
InChIKey: YXHCEPKHXWSIBM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonistic activity at human 5-HT2A receptor assessed as calcium flux after 10 mins by FLIPR assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 454.37, ALogP 4.47, HBA 4, HBD 1, PSA 44.81, QED 0.6
Compound (SMILES): CNC(=O)c1cccc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1C
InChIKey: HTRSJSLNAMKILK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonistic activity at human 5-HT2A receptor assessed as calcium flux after 10 mins by FLIPR assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 450.41, ALogP 4.64, HBA 4, HBD 1, PSA 44.81, QED 0.6
Compound (SMILES): CNC(=O)c1ccc(OC)c(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1
InChIKey: XXHNDRSEJAXPLM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonistic activity at human 5-HT2A receptor assessed as calcium flux after 10 mins by FLIPR assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 466.41, ALogP 4.34, HBA 5, HBD 1, PSA 54.04, QED 0.56
Compound (SMILES): CNC(=O)c1cc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)ccc1Cl
InChIKey: CYKDLPATFKQUCK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonistic activity at human 5-HT2A receptor assessed as calcium flux after 10 mins by FLIPR assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 470.83, ALogP 4.99, HBA 4, HBD 1, PSA 44.81, QED 0.55
Compound (SMILES): CNC(=O)c1cc(C)cc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1
InChIKey: SKAQBDJYUIBMTJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonistic activity at human 5-HT2A receptor assessed as calcium flux after 10 mins by FLIPR assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 450.41, ALogP 4.64, HBA 4, HBD 1, PSA 44.81, QED 0.6
Compound (SMILES): CNC(=O)c1cc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(C(C)=O)c1
InChIKey: URHQGZYMDHLTGD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonistic activity at human 5-HT2A receptor assessed as calcium flux after 10 mins by FLIPR assay
Measurement: IC50 = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 478.42, ALogP 4.54, HBA 5, HBD 1, PSA 61.88, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(Cl)c(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1
InChIKey: LNBMXMKUJUHZSR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonistic activity at human 5-HT2A receptor assessed as calcium flux after 10 mins by FLIPR assay
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 470.83, ALogP 4.99, HBA 4, HBD 1, PSA 44.81, QED 0.55
Compound (SMILES): CNC(=O)c1cc(F)cc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1
InChIKey: JCQMFTNOJJEKDR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonistic activity at human 5-HT2A receptor assessed as calcium flux after 10 mins by FLIPR assay
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 454.37, ALogP 4.47, HBA 4, HBD 1, PSA 44.81, QED 0.6
Compound (SMILES): CNC(=O)c1cccc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1OC
InChIKey: VTVFWBDKPBCURA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonistic activity at human 5-HT2A receptor assessed as calcium flux after 10 mins by FLIPR assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 466.41, ALogP 4.34, HBA 5, HBD 1, PSA 54.04, QED 0.56
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#Cc1ccccc1)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: GUENWZOBCBBZGU-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Assay: PI3K isoforms were assayed under initial rate conditions in the presence of 25 mM Hepes (pH 7.4), and 2xKm ATP (100-300 uM), 10 uM PIP2, 5% glycerol, 5 mM MgCl2, 50 mM NaCl, 0.05% (v/v) Chaps, 1 mM dithiothreitol, 1% (v/v) DMSO at the following concentrations for each isoform: PI3K alpha, beta, delta, and gamma at 50 picomolar (pM) and PI3Kgamma at 2 nanomolar (nM). After an assay reaction time of 30 minutes at 25° C., reactions were terminated with a final concentration of 10 mM EDTA, 10 nM labeled-PIP3, and 35 nM Europium labeled GRP-1 detector protein before reading TR-FRET on an Envision plate reader (Ex: 340 nm; Em: 615/665 nm; 100 us delay and 500 us read window).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 492.97, ALogP 4.98, HBA 7, HBD 2, PSA 98.72, QED 0.34
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#Cc1cccnc1)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: IYXBJXAFHFBNJU-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Assay: PI3K isoforms were assayed under initial rate conditions in the presence of 25 mM Hepes (pH 7.4), and 2xKm ATP (100-300 uM), 10 uM PIP2, 5% glycerol, 5 mM MgCl2, 50 mM NaCl, 0.05% (v/v) Chaps, 1 mM dithiothreitol, 1% (v/v) DMSO at the following concentrations for each isoform: PI3K alpha, beta, delta, and gamma at 50 picomolar (pM) and PI3Kgamma at 2 nanomolar (nM). After an assay reaction time of 30 minutes at 25° C., reactions were terminated with a final concentration of 10 mM EDTA, 10 nM labeled-PIP3, and 35 nM Europium labeled GRP-1 detector protein before reading TR-FRET on an Envision plate reader (Ex: 340 nm; Em: 615/665 nm; 100 us delay and 500 us read window).
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 493.96, ALogP 4.38, HBA 8, HBD 2, PSA 111.61, QED 0.36
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#Cc1cnccn1)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: IZZMAJXOPBLQGS-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Assay: PI3K isoforms were assayed under initial rate conditions in the presence of 25 mM Hepes (pH 7.4), and 2xKm ATP (100-300 uM), 10 uM PIP2, 5% glycerol, 5 mM MgCl2, 50 mM NaCl, 0.05% (v/v) Chaps, 1 mM dithiothreitol, 1% (v/v) DMSO at the following concentrations for each isoform: PI3K alpha, beta, delta, and gamma at 50 picomolar (pM) and PI3Kgamma at 2 nanomolar (nM). After an assay reaction time of 30 minutes at 25° C., reactions were terminated with a final concentration of 10 mM EDTA, 10 nM labeled-PIP3, and 35 nM Europium labeled GRP-1 detector protein before reading TR-FRET on an Envision plate reader (Ex: 340 nm; Em: 615/665 nm; 100 us delay and 500 us read window).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 494.95, ALogP 3.77, HBA 9, HBD 2, PSA 124.5, QED 0.36
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#Cc1cccnn1)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: MDFNWUUUTSUKTF-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Assay: PI3K isoforms were assayed under initial rate conditions in the presence of 25 mM Hepes (pH 7.4), and 2xKm ATP (100-300 uM), 10 uM PIP2, 5% glycerol, 5 mM MgCl2, 50 mM NaCl, 0.05% (v/v) Chaps, 1 mM dithiothreitol, 1% (v/v) DMSO at the following concentrations for each isoform: PI3K alpha, beta, delta, and gamma at 50 picomolar (pM) and PI3Kgamma at 2 nanomolar (nM). After an assay reaction time of 30 minutes at 25° C., reactions were terminated with a final concentration of 10 mM EDTA, 10 nM labeled-PIP3, and 35 nM Europium labeled GRP-1 detector protein before reading TR-FRET on an Envision plate reader (Ex: 340 nm; Em: 615/665 nm; 100 us delay and 500 us read window).
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 494.95, ALogP 3.77, HBA 9, HBD 2, PSA 124.5, QED 0.36
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#Cc1ccc(F)cn1)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: IMYYKLFRDABCFV-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Assay: PI3K isoforms were assayed under initial rate conditions in the presence of 25 mM Hepes (pH 7.4), and 2xKm ATP (100-300 uM), 10 uM PIP2, 5% glycerol, 5 mM MgCl2, 50 mM NaCl, 0.05% (v/v) Chaps, 1 mM dithiothreitol, 1% (v/v) DMSO at the following concentrations for each isoform: PI3K alpha, beta, delta, and gamma at 50 picomolar (pM) and PI3Kgamma at 2 nanomolar (nM). After an assay reaction time of 30 minutes at 25° C., reactions were terminated with a final concentration of 10 mM EDTA, 10 nM labeled-PIP3, and 35 nM Europium labeled GRP-1 detector protein before reading TR-FRET on an Envision plate reader (Ex: 340 nm; Em: 615/665 nm; 100 us delay and 500 us read window).
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 511.95, ALogP 4.52, HBA 8, HBD 2, PSA 111.61, QED 0.34
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#Cc1cn[nH]c1)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: QSVWZWFVMMFIJE-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Assay: PI3K isoforms were assayed under initial rate conditions in the presence of 25 mM Hepes (pH 7.4), and 2xKm ATP (100-300 uM), 10 uM PIP2, 5% glycerol, 5 mM MgCl2, 50 mM NaCl, 0.05% (v/v) Chaps, 1 mM dithiothreitol, 1% (v/v) DMSO at the following concentrations for each isoform: PI3K alpha, beta, delta, and gamma at 50 picomolar (pM) and PI3Kgamma at 2 nanomolar (nM). After an assay reaction time of 30 minutes at 25° C., reactions were terminated with a final concentration of 10 mM EDTA, 10 nM labeled-PIP3, and 35 nM Europium labeled GRP-1 detector protein before reading TR-FRET on an Envision plate reader (Ex: 340 nm; Em: 615/665 nm; 100 us delay and 500 us read window).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 482.94, ALogP 3.71, HBA 8, HBD 3, PSA 127.4, QED 0.33
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: QQBVZBSMGUVONA-NSHDSACASA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal His-tagged PI3K p110beta/p85alpha using phosphatidylinositol 3,4,5-trisphosphate as substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 432.88, ALogP 3.04, HBA 9, HBD 3, PSA 148.53, QED 0.45
Compound (SMILES): Nc1noc2ccc(-c3cc(Cl)ccc3Oc3cc(F)c(S(=O)(=O)Nc4ncccn4)cc3F)cc12
InChIKey: PMKRZNNFJGGOGE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone/midazolam as substrate after 30 mins by LC/MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 529.91, ALogP 5.39, HBA 8, HBD 2, PSA 133.23, QED 0.3
Compound (SMILES): CCCCCC[C@@H]1CCc2cc([C@H]3CC[C@](N)(CO)C3)ccc2C1
InChIKey: BPMMYKAHRIEVDH-VOQZNFBZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 329.53, ALogP 4.72, HBA 2, HBD 2, PSA 46.25, QED 0.71
Compound (SMILES): CCCCCC[C@@H]1CCc2cc([C@H]3CC[C@](N)(COP(=O)(O)O)C3)ccc2C1
InChIKey: BWKSEIHXZRSETR-VOQZNFBZSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Antagonist activity at human S1P3 expressed in EDG3-Ga15-bla HEK293T cells incubated for 45 mins by scintillation counting based [35S]GTP-gamma-S binding assay relative to control
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 409.51, ALogP 4.84, HBA 3, HBD 3, PSA 92.78, QED 0.4
Compound (SMILES): CNC(=O)c1cccc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1F
InChIKey: PYKLFDGEAPAGPA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonistic activity at human 5-HT2A receptor assessed as calcium flux after 10 mins by FLIPR assay
Measurement: IC50 = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 454.37, ALogP 4.47, HBA 4, HBD 1, PSA 44.81, QED 0.6
Compound (SMILES): CNC(=O)c1ccccc1OCCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: NKLJRTBAAHTPMW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonistic activity at human dopamine D2 receptor measured after 60 mins by Ultra Lance cAMP assay
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 436.38, ALogP 4.33, HBA 4, HBD 1, PSA 44.81, QED 0.63
Compound (SMILES): CNC(=O)c1ccc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc1
InChIKey: KYDXPFLMAXNDGX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonistic activity at human dopamine D2 receptor measured after 60 mins by Ultra Lance cAMP assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 436.38, ALogP 4.33, HBA 4, HBD 1, PSA 44.81, QED 0.63
Compound (SMILES): CNC(=O)c1cccc(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)c1
InChIKey: SHFBSNNAMYYULF-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonistic activity at histamine1 receptor (unknown origin) after 10 mins by FLIPR assay
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 425.5, ALogP 4.37, HBA 5, HBD 1, PSA 67.6, QED 0.54
Compound (SMILES): CNC(=O)c1cc(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)ccc1F
InChIKey: KHQGQEHXELFETD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonistic activity at human dopamine D2 receptor measured after 60 mins by Ultra Lance cAMP assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 443.49, ALogP 4.5, HBA 5, HBD 1, PSA 67.6, QED 0.52
Compound (SMILES): CNC(=O)c1cccc(OCCCCN2CCN(c3nsc4ccccc34)CC2)c1
InChIKey: DGEARUMAQJGDTJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonistic activity at human 5-HT2A receptor assessed as calcium flux after 10 mins by FLIPR assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 424.57, ALogP 3.64, HBA 6, HBD 1, PSA 57.7, QED 0.56
Compound (SMILES): CNC(=O)c1cc(OCCCCN2CCN(c3nsc4ccccc34)CC2)ccc1F
InChIKey: UWKPCCXPIUTYOC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonistic activity at human 5-HT2A receptor assessed as calcium flux after 10 mins by FLIPR assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 442.56, ALogP 3.78, HBA 6, HBD 1, PSA 57.7, QED 0.54
Compound (SMILES): CNC(=O)c1cccc(OCCCCN2CCN(c3cccc4sccc34)CC2)c1
InChIKey: RYXYJLZLSOOSMR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonistic activity at human 5-HT2A receptor assessed as calcium flux after 10 mins by FLIPR assay
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 423.58, ALogP 4.24, HBA 5, HBD 1, PSA 44.81, QED 0.55
Compound (SMILES): CNC(=O)c1cc(OCCCCN2CCN(c3cccc4sccc34)CC2)ccc1F
InChIKey: YAQQLLHWVKVXCR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonistic activity at human 5-HT2A receptor assessed as calcium flux after 10 mins by FLIPR assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 441.57, ALogP 4.38, HBA 5, HBD 1, PSA 44.81, QED 0.53
Compound (SMILES): CNC(=O)c1cccc(OCCCCN2CCN(c3cccc4c3OC(F)(F)O4)CC2)c1
InChIKey: BYXQAMXSVJFSPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonistic activity at human 5-HT2A receptor assessed as calcium flux after 10 mins by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.48, ALogP 3.35, HBA 6, HBD 1, PSA 63.27, QED 0.63
Compound (SMILES): CNC(=O)c1cc(OCCCCN2CCN(c3cccc4c3OC(F)(F)O4)CC2)ccc1F
InChIKey: ARBGOYBLJNKIDA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonistic activity at human 5-HT2A receptor assessed as calcium flux after 10 mins by FLIPR assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 465.47, ALogP 3.49, HBA 6, HBD 1, PSA 63.27, QED 0.6
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(Cc5ccccc5)CC4)ncnc13)CCCC2
InChIKey: KQIRMESRBXFZNM-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) expressed in MDCK2 cells assessed as pheophorbide A accumulation preincubated for 20 mins measured after 120 mins by flow cytometry
Measurement: IC50 = 8240 nM (pChEMBL 5.079999923706055)
Descriptors: MW 372.48, ALogP 2.96, HBA 6, HBD 0, PSA 60.98, QED 0.71
Compound (SMILES): COc1cccc([C@H]2OC(=O)N[C@@H]2c2cccc(C#Cc3ccccc3)c2)c1
InChIKey: UEOOCEWTSIQATM-DHIUTWEWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Agonist activity at human mGlu5A receptor expressed in HEK293 cells coexpressing rat glutamate-aspartate transporter assessed as induction of Ca2+ release by calcium 4 dye based FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.42, ALogP 4.62, HBA 3, HBD 1, PSA 47.56, QED 0.69
Compound (SMILES): O=C1N[C@H](c2cccc(C#Cc3ccccc3)c2)[C@@H](c2cccc(F)c2)O1
InChIKey: ONZBAIHVFMEUIY-FGZHOGPDSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Agonist activity at human mGlu5A receptor expressed in HEK293 cells coexpressing rat glutamate-aspartate transporter assessed as induction of Ca2+ release by calcium 4 dye based FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 357.38, ALogP 4.75, HBA 2, HBD 1, PSA 38.33, QED 0.67
Compound (SMILES): O=C1N[C@H](c2cncc(C#Cc3ccccc3)c2)[C@@H](c2cccc(F)c2)O1
InChIKey: DGXWZILKWMLHJZ-NHCUHLMSSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Agonist activity at human mGluR5A transfected in HEK293 cells assessed as induction of calcium release by FLIPR assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 358.37, ALogP 4.14, HBA 3, HBD 1, PSA 51.22, QED 0.7
Compound (SMILES): O=C1N[C@H](c2cncc(C#Cc3ccccc3)c2)[C@@H](c2cc(F)ccc2F)O1
InChIKey: HIRXVQATYCZQHB-NHCUHLMSSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5A transfected in HEK293 cells assessed as potentiation of L-glutamate-induced calcium release incubated for 10 mins by FLIPR assay
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 376.36, ALogP 4.28, HBA 3, HBD 1, PSA 51.22, QED 0.68
Compound (SMILES): O=C1N[C@H](c2cncc(C#Cc3cncc(F)c3)c2)[C@@H](c2ccc(F)cc2)O1
InChIKey: OBOYWTBAOJHNNO-WOJBJXKFSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEPy from human mGluR5A transfected in HEK293 cell membranes after 60 mins by microbeta liquid scintillation counting analysis
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 377.35, ALogP 3.68, HBA 4, HBD 1, PSA 64.11, QED 0.69
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: XYSDAMUFZPVEAY-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08752
Assay: Binding affinity to human recombinant cyclophilin D by surface plasmon resonance analysis
Measurement: Ki = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 470.58, ALogP 3.92, HBA 7, HBD 2, PSA 135.17, QED 0.54
Compound (SMILES): O=C(O)CCC[C@H]1CC[C@@H]2[C@@H](/C=C/[C@@H](O)COc3ccccc3)[C@H](O)C[C@@H]2O1
InChIKey: FTBNLUSUCXCIGD-NGVALPOPSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human EP2 receptor expressed in CHO cells assessed as increase in intracellular cAMP level after 30 mins by HTRF method
Measurement: EC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 390.48, ALogP 2.78, HBA 5, HBD 3, PSA 96.22, QED 0.56
Compound (SMILES): O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](/C=C/[C@@H](O)COc4ccccc4)[C@H](O)C[C@@H]3O2)n1
InChIKey: NATVOQPMZYYFRA-BNLVXIRVSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Agonist activity at human EP1 receptor expressed in CHO cells assessed as increase in intracellular calcium level by fluorescence based analysis
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 431.51, ALogP 3.05, HBA 7, HBD 3, PSA 109.11, QED 0.58
Compound (SMILES): O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](/C=C/CCOc4ccccc4)[C@H](O)C[C@@H]3O2)n1
InChIKey: GJEDKMXFVUIJBT-QEJOXDNVSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Agonist activity at human EP1 receptor expressed in CHO cells assessed as increase in intracellular calcium level by fluorescence based analysis
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 415.51, ALogP 4.08, HBA 6, HBD 2, PSA 88.88, QED 0.52
Compound (SMILES): O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](/C=C/CCCOc4ccccc4)[C@H](O)C[C@@H]3O2)n1
InChIKey: OACWFSQWEUEBBE-HYXNAZNSSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Agonist activity at human EP1 receptor expressed in CHO cells assessed as increase in intracellular calcium level by fluorescence based analysis
Measurement: EC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 429.54, ALogP 4.47, HBA 6, HBD 2, PSA 88.88, QED 0.48
Compound (SMILES): O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](/C=C/COc4ccccc4)[C@H](O)C[C@@H]3O2)n1
InChIKey: YMDRBQRLLNYQNG-NRUVFZJOSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at PK2-tagged human EP2 receptor expressed in HEK293 cells assessed as induction of EA-tagged beta-arrestin recruitment incubated for 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.48, ALogP 3.69, HBA 6, HBD 2, PSA 88.88, QED 0.72
Compound (SMILES): O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](CCCOc4ccccc4)[C@H](O)C[C@@H]3O2)n1
InChIKey: XIVLPTBYQGCIIK-YRGVVPAESA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at PK2-tagged human EP2 receptor expressed in HEK293 cells assessed as induction of EA-tagged beta-arrestin recruitment incubated for 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.5, ALogP 3.92, HBA 6, HBD 2, PSA 88.88, QED 0.68
Compound (SMILES): O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](CCOc4ccccc4)[C@H](O)C[C@@H]3O2)n1
InChIKey: WDAHPKREMMAGSE-TWPTVVAISA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at PK2-tagged human EP2 receptor expressed in HEK293 cells assessed as induction of EA-tagged beta-arrestin recruitment incubated for 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.47, ALogP 3.53, HBA 6, HBD 2, PSA 88.88, QED 0.79
Compound (SMILES): Cn1c(=O)n(CC(C)(C)C)c2ccc(N3CCCC4CCCCC43)nc21
InChIKey: OHQZQEGFDROPEO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of mGlu4 receptor (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.51, ALogP 3.94, HBA 5, HBD 0, PSA 43.06, QED 0.82
Compound (SMILES): Cn1c(=O)n(CC(C)(C)C)c2ccc(N3CCCc4ccccc43)nc21
InChIKey: HTSXWSRQVOMZIM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of mGlu4 receptor (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 350.47, ALogP 3.87, HBA 5, HBD 0, PSA 43.06, QED 0.7
Compound (SMILES): Cn1c(=O)n(CC(C)(C)C)c2ccc(N3CCCCC3)nc21
InChIKey: ZJBBCZAWPDDFJH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of mGlu4 receptor (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 302.42, ALogP 2.77, HBA 5, HBD 0, PSA 43.06, QED 0.86
Compound (SMILES): Cn1c(=O)n(CC(C)(C)C)c2ccc(N3CC4CCC3CN4C(=O)OC(C)(C)C)nc21
InChIKey: FYQHOZQRGLULQN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of mGlu4 receptor (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 429.57, ALogP 3.37, HBA 7, HBD 0, PSA 72.6, QED 0.73
Compound (SMILES): Cn1c(=O)n(CC(C)(C)C)c2ccc(N3CC4CCC3CN4)nc21
InChIKey: WEPJXKWFNNWMFO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of mGlu4 receptor (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 329.45, ALogP 1.72, HBA 6, HBD 1, PSA 55.09, QED 0.91
Compound (SMILES): Cn1c(=O)n(CC(C)(C)C)c2ccc(N3C[C@@H]4CC[C@H]3CN4C(=O)c3csnn3)nc21
InChIKey: UXKSQZZBCSFGQA-KBPBESRZSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Positive allosteric modulation of mGlu3 receptor (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.56, ALogP 2.13, HBA 9, HBD 0, PSA 89.15, QED 0.62
Compound (SMILES): Cn1c(=O)n(CC(C)(C)C)c2ccc(N3C[C@@H]4CC[C@H]3CN4C(=O)c3ccon3)nc21
InChIKey: SJAWBUCODUVBSE-GJZGRUSLSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Positive allosteric modulation of mGlu3 receptor (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.51, ALogP 2.26, HBA 8, HBD 0, PSA 89.4, QED 0.64
Compound (SMILES): Cn1c(=O)n(CC(C)(C)C)c2ccc(C3=C[C@@H]4CC[C@H]3CN4C(=O)c3ccon3)nc21
InChIKey: QMGWNCFCWXUZEI-GJZGRUSLSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of mGlu4 receptor (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 421.5, ALogP 3.09, HBA 7, HBD 0, PSA 86.16, QED 0.65
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(N)c2)CC1
InChIKey: GQADCWOOCHZHCP-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR (unknown origin) in presence of gamma33-ATP
Measurement: IC50 = 1303 nM (pChEMBL 5.880000114440918)
Descriptors: MW 476.53, ALogP 4.02, HBA 5, HBD 3, PSA 90.28, QED 0.38
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NCCF)c2)CC1
InChIKey: HXYIPFOMCPLBAX-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR (unknown origin) in presence of gamma33-ATP
Measurement: IC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 522.58, ALogP 4.82, HBA 5, HBD 3, PSA 76.29, QED 0.31
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NCC3CN(C)C3)c2)CC1
InChIKey: XSJJLTUTXVNLLI-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR (unknown origin) in presence of gamma33-ATP
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 559.67, ALogP 4.41, HBA 6, HBD 3, PSA 79.53, QED 0.3
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(N[C@H]3CC[C@H](O)CC3)c2)CC1
InChIKey: COPINYWCESNOFK-YOCNBXQISA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR (unknown origin) in presence of gamma33-ATP
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 574.68, ALogP 5.15, HBA 6, HBD 4, PSA 96.52, QED 0.24
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(N[C@H]3CC[C@@H](O)CC3)c2)CC1
InChIKey: COPINYWCESNOFK-OGLKEZPNSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR (unknown origin) in presence of gamma33-ATP
Measurement: IC50 = 707 nM (pChEMBL 6.150000095367432)
Descriptors: MW 574.68, ALogP 5.15, HBA 6, HBD 4, PSA 96.52, QED 0.24
Compound (SMILES): CN1CCC(Nc2cc(N3CCN(C)CC3)ccc2C(=O)Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)CC1
InChIKey: HQZLQPMNIPRNBQ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR (unknown origin) in presence of gamma33-ATP
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 573.69, ALogP 4.94, HBA 6, HBD 3, PSA 79.53, QED 0.29
Compound (SMILES): Cc1cccc(-c2cccc(NC(=O)c3nnc(CCC(=O)O)s3)c2)c1
InChIKey: UAEIGMSYOHQESR-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at human GPR41 (unknown origin) expressed in CHO cells by calcium influx assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.43, ALogP 3.78, HBA 5, HBD 2, PSA 92.18, QED 0.69
Compound (SMILES): O=C(O)CCc1nnc(C(=O)Nc2cccc(-c3ccc(F)cc3)c2)s1
InChIKey: LBXXTDSJYRFPFG-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at human GPR41 (unknown origin) expressed in CHO cells by calcium influx assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.39, ALogP 3.61, HBA 5, HBD 2, PSA 92.18, QED 0.69
Compound (SMILES): O=C(O)CCc1ccc(OCc2nnc(C(=O)Nc3ccccc3F)s2)cc1
InChIKey: INGBGXUKWXLGIA-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at human GPR41 (unknown origin) expressed in CHO cells by calcium influx assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.42, ALogP 3.53, HBA 6, HBD 2, PSA 101.41, QED 0.6
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc4cn[nH]c4c3)c2)c1
InChIKey: NKXGIHPQELIWNB-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 387.4, ALogP 2.89, HBA 5, HBD 3, PSA 122.99, QED 0.47
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(COc3cncc(C(N)=O)c3)c2)c1
InChIKey: TWMXBVOXRFFOGF-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 9060 nM (pChEMBL 5.039999961853027)
Descriptors: MW 361.4, ALogP 3.32, HBA 4, HBD 2, PSA 94.31, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(COc3cncc(C(N)=O)c3)c2)cc1
InChIKey: LIJVMWHHODQYDQ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 5840 nM (pChEMBL 5.230000019073486)
Descriptors: MW 361.4, ALogP 3.32, HBA 4, HBD 2, PSA 94.31, QED 0.7
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccccc3F)c2)c1
InChIKey: BRRKYXAOEVHQNK-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 365.36, ALogP 3.15, HBA 4, HBD 2, PSA 94.31, QED 0.7
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3cccc(F)c3)c2)c1
InChIKey: TVPLQHRHLFEEFF-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 365.36, ALogP 3.15, HBA 4, HBD 2, PSA 94.31, QED 0.7
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(F)cc3)c2)c1
InChIKey: FRBSLCIDOCCYAK-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 365.36, ALogP 3.15, HBA 4, HBD 2, PSA 94.31, QED 0.7
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(F)cc3F)c2)c1
InChIKey: LFPYQRAZOBUWFO-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 383.35, ALogP 3.29, HBA 4, HBD 2, PSA 94.31, QED 0.68
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(F)c(F)c3)c2)c1
InChIKey: JWIHWUHGPIGDBA-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 383.35, ALogP 3.29, HBA 4, HBD 2, PSA 94.31, QED 0.68
Compound (SMILES): CCc1ccc(C(=O)Nc2cccc(COc3cncc(C(N)=O)c3)c2)cc1
InChIKey: PZSFUYNOGVRZDM-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 8240 nM (pChEMBL 5.079999923706055)
Descriptors: MW 375.43, ALogP 3.57, HBA 4, HBD 2, PSA 94.31, QED 0.66
Compound (SMILES): CC(C)c1ccc(C(=O)Nc2cccc(COc3cncc(C(N)=O)c3)c2)cc1
InChIKey: ZTZWGUVAUIDEOV-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 389.46, ALogP 4.14, HBA 4, HBD 2, PSA 94.31, QED 0.64
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cccc(COc3cncc(C(N)=O)c3)c2)cc1
InChIKey: IWDGTLNDRGRCLK-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 4890 nM (pChEMBL 5.309999942779541)
Descriptors: MW 403.48, ALogP 4.31, HBA 4, HBD 2, PSA 94.31, QED 0.64
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(C4CCCCC4)cc3)c2)c1
InChIKey: GJEJNWWHPYIIAJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 429.52, ALogP 5.06, HBA 4, HBD 2, PSA 94.31, QED 0.55
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-c4cccs4)cc3)c2)c1
InChIKey: FWFXRUBMUFYKGY-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 expressed in Escherichia coli BL21(DE3) cells using Ac-RHK-K(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition by fluorescence analysis in presence of NAD+
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 429.5, ALogP 4.74, HBA 5, HBD 2, PSA 94.31, QED 0.44
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-c4nccs4)cc3)c2)c1
InChIKey: IMFBNHQFFKOFGP-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 8150 nM (pChEMBL 5.090000152587891)
Descriptors: MW 430.49, ALogP 4.14, HBA 6, HBD 2, PSA 107.2, QED 0.46
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-n4cccc4)cc3)c2)c1
InChIKey: DQRXKJGGNMDDBJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 412.45, ALogP 3.8, HBA 5, HBD 2, PSA 99.24, QED 0.48
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-n4cccn4)cc3)c2)c1
InChIKey: NKBBUHVASSDOFU-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 4180 nM (pChEMBL 5.380000114440918)
Descriptors: MW 413.44, ALogP 3.2, HBA 6, HBD 2, PSA 112.13, QED 0.48
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-n4ccnc4)cc3)c2)c1
InChIKey: OTJRGMVBUXXPSY-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 827 nM (pChEMBL 6.079999923706055)
Descriptors: MW 413.44, ALogP 3.2, HBA 6, HBD 2, PSA 112.13, QED 0.48
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-n4cnnc4)cc3)c2)c1
InChIKey: PXOTWOQRUREJPF-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 843 nM (pChEMBL 6.070000171661377)
Descriptors: MW 414.43, ALogP 2.59, HBA 7, HBD 2, PSA 125.02, QED 0.48
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-c4ccccn4)cc3)c2)c1
InChIKey: XYMIRODCWAPIPL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 424.46, ALogP 4.07, HBA 5, HBD 2, PSA 107.2, QED 0.46
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-c4cccnc4)cc3)c2)c1
InChIKey: ZHQYQFZNWYJADO-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 829 nM (pChEMBL 6.079999923706055)
Descriptors: MW 424.46, ALogP 4.07, HBA 5, HBD 2, PSA 107.2, QED 0.46
Compound (SMILES): C[C@@H](c1cc(F)cc(F)c1)c1ccc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3NC3CCOCC3)c2c1
InChIKey: DPQSQXGBMAXUAP-HXUWFJFHSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR (unknown origin) in presence of gamma33-ATP
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 574.68, ALogP 5.59, HBA 6, HBD 3, PSA 85.52, QED 0.27
Compound (SMILES): O=C(O)CCc1ccc(OCc2nnc(C(=O)Nc3ccc(F)c(F)c3)s2)cc1
InChIKey: YCKOJEXQUBDOSS-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by calcium influx assay
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 419.41, ALogP 3.66, HBA 6, HBD 2, PSA 101.41, QED 0.58
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2c2c1OCCO2
InChIKey: HDTUBNQMTYLVSV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 361.76, ALogP 3.95, HBA 6, HBD 1, PSA 65.5, QED 0.76
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OC)c4c(c23)OCCO4)c1
InChIKey: HYAOSZCIKQDSNH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 333.35, ALogP 3.13, HBA 6, HBD 1, PSA 65.5, QED 0.74