lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C2(c3ccc(OC)cc3)NC(=N)N(C3CCN(C(=O)OC(C)(C)C)CC3)C2=O)cc1
InChIKey: QOGWENXQKQHNGY-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Enzyme Inhibition Assay : Plasmepsin-2 (PM-2; Plm II) and Plasmepsin (PM-4; Plm IV) expression and purification was performed following the published protocols (Istvan E S and Goldberg D E, 2005). The final purified protein was activated by diluting the protein to 0.3 mg/mL in activating buffer (0.1 M citrate pH 4.5, 0.1% Tween-20, 50 mM dithiothreitol) and incubated at room temperature for 40 min, then the activated enzyme was diluted in assay buffer (50 mM sodium acetate pH 4.7, 0.01% Tween-20). The enzymatic inhibition reaction was performed in 384 well plates with a total volume of 20 μl. 10 μl of diluted PM-2 or PM-4 enzyme was added to the 384-well plate except blank wells (blank wells add 10 μL of assay buffer) and 20 nL of serials of diluted 1000× compounds were added to the wells with 520 Echo® Liquid Handling System (Labcyte Inc.). 10 μL PM-2 peptide substrate (AnaSpec, Cat#, 62050) with assay buffer was then added to final concentration of 20 μM to start the reaction.
Measurement: IC50 = 2.76 nM (pChEMBL 8.5600004196167)
Descriptors: MW 494.59, ALogP 3.71, HBA 6, HBD 2, PSA 104.19, QED 0.66
Compound (SMILES): COc1ccc(C2(c3ccc(OC)cc3)NC(=N)N(CC3CCOCC3)C2=O)cc1
InChIKey: KKROSRYNPGAQGH-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Enzyme Inhibition Assay : Plasmepsin-2 (PM-2; Plm II) and Plasmepsin (PM-4; Plm IV) expression and purification was performed following the published protocols (Istvan E S and Goldberg D E, 2005). The final purified protein was activated by diluting the protein to 0.3 mg/mL in activating buffer (0.1 M citrate pH 4.5, 0.1% Tween-20, 50 mM dithiothreitol) and incubated at room temperature for 40 min, then the activated enzyme was diluted in assay buffer (50 mM sodium acetate pH 4.7, 0.01% Tween-20). The enzymatic inhibition reaction was performed in 384 well plates with a total volume of 20 μl. 10 μl of diluted PM-2 or PM-4 enzyme was added to the 384-well plate except blank wells (blank wells add 10 μL of assay buffer) and 20 nL of serials of diluted 1000× compounds were added to the wells with 520 Echo® Liquid Handling System (Labcyte Inc.). 10 μL PM-2 peptide substrate (AnaSpec, Cat#, 62050) with assay buffer was then added to final concentration of 20 μM to start the reaction.
Measurement: IC50 = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 409.49, ALogP 2.74, HBA 5, HBD 2, PSA 83.88, QED 0.77
Compound (SMILES): COc1cccc(C2(c3cccc(OC)c3)NC(=N)N(C3CCCCC3)C2=O)c1
InChIKey: CFOCZHLGHZFLCC-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Enzyme Inhibition Assay : Plasmepsin-2 (PM-2; Plm II) and Plasmepsin (PM-4; Plm IV) expression and purification was performed following the published protocols (Istvan E S and Goldberg D E, 2005). The final purified protein was activated by diluting the protein to 0.3 mg/mL in activating buffer (0.1 M citrate pH 4.5, 0.1% Tween-20, 50 mM dithiothreitol) and incubated at room temperature for 40 min, then the activated enzyme was diluted in assay buffer (50 mM sodium acetate pH 4.7, 0.01% Tween-20). The enzymatic inhibition reaction was performed in 384 well plates with a total volume of 20 μl. 10 μl of diluted PM-2 or PM-4 enzyme was added to the 384-well plate except blank wells (blank wells add 10 μL of assay buffer) and 20 nL of serials of diluted 1000× compounds were added to the wells with 520 Echo® Liquid Handling System (Labcyte Inc.). 10 μL PM-2 peptide substrate (AnaSpec, Cat#, 62050) with assay buffer was then added to final concentration of 20 μM to start the reaction.
Measurement: IC50 = 35.9 nM (pChEMBL 7.449999809265137)
Descriptors: MW 393.49, ALogP 3.65, HBA 4, HBD 2, PSA 74.65, QED 0.81
Compound (SMILES): COc1cc2c(cc1OCCCN1CCCC1)N=C(N)C21CCC1
InChIKey: BKCDJTRMYWSXMC-UHFFFAOYSA-N
Target: Spindlin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y657
Assay: Inhibition of FL-H3K4me3 binding to recombinant human C-terminal His6-tagged SPIN1 (49 to 262 residues) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarization displacement assay
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 329.44, ALogP 2.98, HBA 5, HBD 1, PSA 60.08, QED 0.82
Compound (SMILES): COc1cc2ncnc3c2cc1OCCCCCN(C)Cc1ccc(Br)cc1N3
InChIKey: JXDYOSVKVSQGJM-UHFFFAOYSA-N
Target: Very long-chain specific acyl-CoA dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P49748
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.37, ALogP 5.14, HBA 6, HBD 1, PSA 59.51, QED 0.55
Compound (SMILES): CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(N2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: LJGARRQSIYHDHV-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv DprE1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492, ALogP 4.95, HBA 5, HBD 1, PSA 52.88, QED 0.41
Compound (SMILES): COc1ncnc(Cn2cc(C(=O)NCCF)c3ncc(C)cc32)c1C
InChIKey: OWWOVESWHWBLEI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 357.39, ALogP 2.2, HBA 6, HBD 1, PSA 81.93, QED 0.73
Compound (SMILES): COc1ncnc(Cn2cc(C(=O)NCCO)c3ncc(C)cc32)c1C
InChIKey: VDRYGTNDKXIPSK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 355.4, ALogP 1.22, HBA 7, HBD 2, PSA 102.16, QED 0.69
Compound (SMILES): CN(C)C(=O)c1ccc(Nc2cc3c(cn2)cc(-c2cnn(C)c2)n3C(=O)OC(C)(C)C)c(Cl)c1
InChIKey: KYBALIQJYSWGLI-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of N-terminal 6XHis-tagged/GST-tagged full length human MPS1 expressed in recombinant baculovirus infected sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after 60 to 90 mins by fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 494.98, ALogP 5.32, HBA 8, HBD 1, PSA 94.28, QED 0.41
Compound (SMILES): Cn1cc(-c2cc3cnc(Nc4ccc(-c5cncn5C)cc4Cl)cc3n2C(=O)OC(C)(C)C)cn1
InChIKey: BXKNUXDLZJPPBO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 503.99, ALogP 6.02, HBA 9, HBD 1, PSA 91.79, QED 0.32
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1cc(Cl)c2c(c1)OCCO2
InChIKey: MMWFLIBCIOFXBI-BZUAXINKSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant full length HDAC3-NCoR2 using Lys_Ac_AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 345.78, ALogP 3.11, HBA 4, HBD 2, PSA 67.79, QED 0.66
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc2c(c1)CN(CC(F)(F)F)C2=O
InChIKey: ILEGKQBIIBREPC-BRWVUGGUSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant full length HDAC3-NCoR2 using Lys_Ac_AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 390.36, ALogP 3.21, HBA 3, HBD 2, PSA 69.64, QED 0.62
Compound (SMILES): Cc1ncc(-c2ccc([C@H]3[C@H](C(=O)NO)[C@@H]3c3ccccc3)cc2)o1
InChIKey: KYGGGXHFZXXPPY-GUDVDZBRSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 catalytic domain using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 334.38, ALogP 3.65, HBA 4, HBD 2, PSA 75.36, QED 0.56
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(-c2cnc(C3CC3)o2)cc1
InChIKey: VFVVXZLMBWETAN-VAMGGRTRSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 catalytic domain using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 360.41, ALogP 4.22, HBA 4, HBD 2, PSA 75.36, QED 0.53
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccnc(C2CC2)c1
InChIKey: LASRJNMPYOZRDP-BRWVUGGUSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human recombinant HDAC9 catalytic domain using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 294.35, ALogP 2.96, HBA 3, HBD 2, PSA 62.22, QED 0.67
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc2nccnc2c1
InChIKey: QLOPWQMEFQZFEZ-BRWVUGGUSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant full length HDAC3-NCoR2 using Lys_Ac_AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 305.34, ALogP 2.63, HBA 4, HBD 2, PSA 75.11, QED 0.58
Compound (SMILES): O=C(NO)C1c2ccccc2-c2ccccc21
InChIKey: LEYJMVDNPXDXSO-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human recombinant HDAC9 catalytic domain using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 225.25, ALogP 2.3, HBA 2, HBD 2, PSA 49.33, QED 0.58
Compound (SMILES): O=C(NCC1(c2nc(-c3ccccc3)cs2)CCOCC1)c1cccc(-c2noc(C(F)(F)F)n2)c1
InChIKey: HORXBWNTEDOVKN-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC8 (1 to 377 residues) expressed in baculovirus-infected insect cells using RHK(Ac)K(Ac)AMC as substrate after 60 mins by fluorimeter
Measurement: Ki = 2706 nM (pChEMBL 5.570000171661377)
Descriptors: MW 514.53, ALogP 5.36, HBA 7, HBD 1, PSA 90.14, QED 0.37
Compound (SMILES): O=C(NO)C1[C@H](c2ccccc2)[C@H]1c1ccccc1
InChIKey: LYQRBPKRGYGRBC-ZIAGYGMSSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human recombinant HDAC9 catalytic domain using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 253.3, ALogP 2.69, HBA 2, HBD 2, PSA 49.33, QED 0.65
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(-c2ncc(F)cn2)cc1
InChIKey: QHCRWOYXPXJUJS-KZNAEPCWSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant full length HDAC3-NCoR2 using Lys_Ac_AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 349.37, ALogP 3.29, HBA 4, HBD 2, PSA 75.11, QED 0.56
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1cccc(-c2ncc(F)cn2)c1
InChIKey: HTJUXGFUOHWOLU-KZNAEPCWSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human recombinant HDAC9 catalytic domain using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 349.37, ALogP 3.29, HBA 4, HBD 2, PSA 75.11, QED 0.56
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(-c2cnco2)cc1
InChIKey: PYWCXCBMYMFPTR-KZNAEPCWSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human Jurkat E6.1 cells using Boc-Lys-Ac as substrate incubated for 2 hrs prior to substrate addition measured after 3 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 320.35, ALogP 3.34, HBA 4, HBD 2, PSA 75.36, QED 0.57
Compound (SMILES): Cn1cc([C@H]2[C@H](C(=O)NO)[C@@H]2c2ccccc2)cn1
InChIKey: KKEQSTLHUXMHBH-JHJVBQTASA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant full length HDAC3-NCoR2 using Lys_Ac_AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 257.29, ALogP 1.42, HBA 4, HBD 2, PSA 67.15, QED 0.65
Compound (SMILES): O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3C12c1ccccc1
InChIKey: RDSYLVNSMMDBBS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M3 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.39, ALogP 3.78, HBA 2, HBD 0, PSA 40.62, QED 0.67
Compound (SMILES): O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3C12c1ccc(Cl)cc1
InChIKey: GXBAKXRLQAPKEE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 424.83, ALogP 4.43, HBA 2, HBD 0, PSA 40.62, QED 0.61
Compound (SMILES): O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3[C@@]12c1ccc(Cl)cc1
InChIKey: GXBAKXRLQAPKEE-QHCPKHFHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 15 mins followed by NADPH addition measured after 8 mins by LC/MS/MS analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 424.83, ALogP 4.43, HBA 2, HBD 0, PSA 40.62, QED 0.61
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccccc3)s2)cc1
InChIKey: MDMLFHGEDDZHNU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammaT (unknown origin) by M1H assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 490.61, ALogP 5.02, HBA 6, HBD 1, PSA 93.2, QED 0.35
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cccc(Cl)c3)c(C(=O)c3ccccc3Cl)s2)cc1
InChIKey: GRWNPFJXINLSNF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GAL4 DBD-fused RORgammat LBD (unknown origin) expressed in HG5LN cells after 18 hrs by luciferase reporter gene assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 559.5, ALogP 6.32, HBA 6, HBD 1, PSA 93.2, QED 0.26
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cccc(Cl)c3)c(C(=O)c3ccccc3Cl)s2)cc1
InChIKey: PDIFKINHSRCGJM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inhibition of RORgammat receptor ligand binding domain in mouse spleen CD4+ T cells assessed as inhibition of IL-17 production after 3 days by ELISA
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 558.51, ALogP 6.93, HBA 5, HBD 1, PSA 80.31, QED 0.24
Compound (SMILES): Cc1ccc(-c2nn3c(C)nnc3c3ccccc23)cc1S(=O)(=O)N(C)C
InChIKey: UTHVSBDCNLCZHF-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Displacement of H3K14(Ac) peptide from BAZ2B bromodomain (unknown origin) by AlphaScreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.46, ALogP 2.81, HBA 6, HBD 0, PSA 80.46, QED 0.55
Compound (SMILES): O=c1[nH]c2sccc2c2ccccc12
InChIKey: LQJVOLSLAFIXSV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88554
Assay: Inhibition of mouse recombinant PARP2 assessed as radioactivity incorporated from [adenine-2,8-3H]NAD into proteins by liquid scintillation spectrometry
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 201.25, ALogP 2.74, HBA 2, HBD 1, PSA 32.86, QED 0.6
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2ccc(O)c3ncccc23)cc1
InChIKey: IOISINYXKTVMBM-IDVLALEDSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in Pichia pastoris using kynuramine as substrate after 5 mins
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 319.36, ALogP 3.01, HBA 4, HBD 3, PSA 88.24, QED 0.69
Compound (SMILES): Cl.N[C@H]1C[C@@H]1c1ccc(NC(=O)CCCNC(=O)c2ccc(O)c3ncccc23)cc1
InChIKey: YZGFCPABVFIIST-VOMIJIAVSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant JMJD2C (unknown origin) incubated for 15 mins prior to substrate addition by AlphaScreen method
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 404.47, ALogP 2.9, HBA 5, HBD 4, PSA 117.34, QED 0.45
Compound (SMILES): Cl.N[C@H]1C[C@@H]1c1ccc(NC(=O)CCCCNC(=O)c2ccc(O)c3ncccc23)cc1
InChIKey: WVMBEBUZWDQNJI-FDOHDBATSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant His-tagged LSD1 (171 to 836) assessed as hydrogen peroxide formation after 5 mins
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 418.5, ALogP 3.29, HBA 5, HBD 4, PSA 117.34, QED 0.42
Compound (SMILES): Cl.N[C@H]1C[C@@H]1c1ccc(NC(=O)CCCCCNC(=O)c2ccc(O)c3ncccc23)cc1
InChIKey: BGVNUCMTSABTGD-BHDTVMLSSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant His-tagged LSD1 (171 to 836) assessed as hydrogen peroxide formation after 5 mins
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 432.52, ALogP 3.68, HBA 5, HBD 4, PSA 117.34, QED 0.38
Compound (SMILES): COC(=O)c1ccnc(-c2cc(C(=O)O)ccn2)c1
InChIKey: GDIPAQOCWAFNMZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of recombinant JARID1C (unknown origin) incubated for 15 mins prior to substrate addition by AlphaScreen method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 258.23, ALogP 1.63, HBA 5, HBD 1, PSA 89.38, QED 0.84
Compound (SMILES): N[C@@H]1C[C@H]1c1ccc(NC(=O)c2ccnc(-c3cc(C(=O)O)ccn3)c2)cc1.O=C(O)C(F)(F)F
InChIKey: RISAYHSKDUNHCU-MCJVGQIASA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of recombinant FBXL11 (unknown origin) incubated for 15 mins prior to substrate addition by AlphaScreen method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 374.4, ALogP 2.91, HBA 5, HBD 3, PSA 118.2, QED 0.63
Compound (SMILES): COC(=O)c1ccnc(-c2cc(C(=O)Nc3ccc([C@@H]4C[C@H]4N)cc3)ccn2)c1.Cl
InChIKey: BPBLNCUETGHAPD-CJRXIRLBSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of recombinant FBXL11 (unknown origin) incubated for 15 mins prior to substrate addition by AlphaScreen method
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 388.43, ALogP 3, HBA 6, HBD 2, PSA 107.2, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(/N=C/c2ccc(O)c(O)c2)CC1
InChIKey: DNVXABBKUHQVDA-CPNJWEJPSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays: 1220 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 327.38, ALogP 2.26, HBA 6, HBD 2, PSA 68.53, QED 0.67
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cccc4c(N)nccc34)cc2)no1
InChIKey: SLRYMOUSQMDJPH-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to human RIP1 (1 to 375 residues) preincubated for 10 mins measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 401.47, ALogP 5.41, HBA 5, HBD 3, PSA 106.07, QED 0.43
Compound (SMILES): COCCOc1ccn2c(-c3ccc4cccc(O[C@H]5CCNC[C@@H]5F)c4n3)cnc2c1
InChIKey: PPPOUAQYRUUFNJ-RXVVDRJESA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT (unknown origin)
Measurement: IC50 = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 436.49, ALogP 3.65, HBA 7, HBD 1, PSA 69.91, QED 0.45
Compound (SMILES): COCCOc1ccn2c(-c3ccc4cccc(OC5CCNCC5)c4n3)cnc2c1
InChIKey: RROPCZKHYUPTGO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 418.5, ALogP 3.71, HBA 7, HBD 1, PSA 69.91, QED 0.46
Compound (SMILES): COCCOc1ccn2c(-c3ccc4cccc(O[C@@H]5CCNC[C@@H]5F)c4n3)cnc2c1
InChIKey: PPPOUAQYRUUFNJ-GHTZIAJQSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 436.49, ALogP 3.65, HBA 7, HBD 1, PSA 69.91, QED 0.45
Compound (SMILES): CC1=CCC[C@H]2[C@](C)(CC3=C(O)C(=O)C=C(NCCC(C)C)C3=O)[C@@H](C)CC[C@@]12C
InChIKey: ACOQUBGHQYPJFN-NZZVAQPWSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of recombinant NEK2 (unknown origin) assessed as incorporation of [gamma-33P]-ATP into substrate by radiometric assay
Measurement: IC50 = 29900 nM (pChEMBL 4.519999980926514)
Descriptors: MW 413.6, ALogP 5.66, HBA 4, HBD 2, PSA 66.4, QED 0.44
Compound (SMILES): COc1cc2nc(C)oc2c(C[C@]2(C)[C@@H](C)CC[C@@]3(C)C(C)=CCC[C@@H]23)c1O
InChIKey: ATQVAIUSAHRLDF-KSVBPBMVSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of recombinant NEK2 (unknown origin) assessed as incorporation of [gamma-33P]-ATP into substrate by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.53, ALogP 6.19, HBA 4, HBD 1, PSA 55.49, QED 0.64
Compound (SMILES): COC(=O)c1cc(O)c(O)c(C[C@]2(C)[C@@H](C)CC[C@@]3(C)C(C)=CCC[C@@H]23)c1
InChIKey: VXQUGYOYJDITTO-KNSMUJDWSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of recombinant NEK2 (unknown origin) assessed as incorporation of [gamma-33P]-ATP into substrate by radiometric assay
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 372.51, ALogP 5.23, HBA 4, HBD 2, PSA 66.76, QED 0.43
Compound (SMILES): COc1ccc(C2(c3ccc(OC)cc3)NC(=N)N(C3CCCCC3)C2=O)cc1
InChIKey: QFSACLHXUZDWGE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibitory Assay: The cytochrome P450 inhibitory potentials of compounds for human recombinant CYP1A2, CYP2C9, CYP2C19, CYP2D6, and CYP3A were determined using Vivid CYP450 blue screening kits (Invitrogen, USA). All of the procedures were performed according the instruction provided by the manufacturer. Briefly, serials of diluted compounds were incubated the vivid CYP450 reaction systems including CYP450 BACULOSOMES with different recombinant human CYP450 isozymes and the appropriate vivid CYP450 substrates, and rabbit NADPH-P450 reductase, and the regeneration system. Ketoconazole was used as reference CYP450 inhibitor. After 30 minutes incubation at room temperature, the fluorescence was measured with an excitation at 400 nm and an emission at 460 nm using Envision 2104 multi-label Reader (Perkin Elmer, USA).
Measurement: IC50 = 5480 nM (pChEMBL 5.260000228881836)
Descriptors: MW 393.49, ALogP 3.65, HBA 4, HBD 2, PSA 74.65, QED 0.81
Compound (SMILES): COc1ccc(C2(c3ccc(OC)cc3)NC(=N)N(C3CCOCC3)C2=O)cc1
InChIKey: JQYYZEGXJPYRRZ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay : The recombinant human BACE1, Cathepsin D, and Cathepsin E enzymes were purchased from R&D Systems (catalog numbers are 931-AS, 1014AS and 1294AS, respectively). The enzymatic inhibition activity assays were determined using the fluorescence resonance energy transfer (FRET) assay. The assays were performed in a 384-well plate format. The recombinant human BACE-1 enzyme (R&D Systems, catalog#931-AS) was diluted to 20 ng/μL in assay buffer (100 mM sodium acetate pH 4.0), 10 point 1:3 serial dilutions of compound in DMSO were preincubated with the enzyme for 15 min at room temperature. The concentration of Cathepsin D was 20 ng/μL, and 1 ng/μL of Cathepsin E was used. CatD and CatE were activated by incubation in assay buffer (0.1 M NaOAc, 0.2 M NaCl, pH 3.5) at room temperature for 30 min. Subsequently, the rhBACE-1 substrate (R&D Systems, catalog# ES004), the Cathepsin D and Cathepsin E substrate (R&D Systems, Catalog # ES001) were added accordingly to final concentration
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 395.46, ALogP 2.49, HBA 5, HBD 2, PSA 83.88, QED 0.81
Compound (SMILES): COc1cc2c(cc1OCCCN1CCCC1)N=C(N)C21CCC1
InChIKey: BKCDJTRMYWSXMC-UHFFFAOYSA-N
Target: Spindlin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y657
Assay: Inhibition of biotin-H3(1-23)K4me3 binding to recombinant human C-terminal His6-tagged SPIN1 (49 to 262 residues) expressed in Escherichia coli BL21 (DE3) cells incubated for 90 mins by AlphaLISA assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 329.44, ALogP 2.98, HBA 5, HBD 1, PSA 60.08, QED 0.82
Compound (SMILES): COc1cc2ncnc3c2cc1OCCCCCN(C)Cc1ccc(Br)cc1N3
InChIKey: JXDYOSVKVSQGJM-UHFFFAOYSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15067
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.37, ALogP 5.14, HBA 6, HBD 1, PSA 59.51, QED 0.55
Compound (SMILES): Cn1cc(-c2cc3cnc(Nc4ccc(-c5cncn5C)cc4Cl)cc3n2C(=O)OC(C)(C)C)cn1
InChIKey: BXKNUXDLZJPPBO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 503.99, ALogP 6.02, HBA 9, HBD 1, PSA 91.79, QED 0.32
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1cc(Cl)c2c(c1)OCCO2
InChIKey: MMWFLIBCIOFXBI-BZUAXINKSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human recombinant HDAC9 catalytic domain using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 345.78, ALogP 3.11, HBA 4, HBD 2, PSA 67.79, QED 0.66
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc2c(c1)CN(CC(F)(F)F)C2=O
InChIKey: ILEGKQBIIBREPC-BRWVUGGUSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human recombinant HDAC9 catalytic domain using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 390.36, ALogP 3.21, HBA 3, HBD 2, PSA 69.64, QED 0.62
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccnc(C2CC2)c1
InChIKey: LASRJNMPYOZRDP-BRWVUGGUSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant HDAC7 catalytic domain using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 294.35, ALogP 2.96, HBA 3, HBD 2, PSA 62.22, QED 0.67
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc2nccnc2c1
InChIKey: QLOPWQMEFQZFEZ-BRWVUGGUSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human recombinant HDAC9 catalytic domain using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 305.34, ALogP 2.63, HBA 4, HBD 2, PSA 75.11, QED 0.58
Compound (SMILES): O=C(NO)C1c2ccccc2-c2ccccc21
InChIKey: LEYJMVDNPXDXSO-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant HDAC7 catalytic domain using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 225.25, ALogP 2.3, HBA 2, HBD 2, PSA 49.33, QED 0.58
Compound (SMILES): O=C(NCC1(c2nc(-c3ccccc3)cs2)CCOCC1)c1cccc(-c2noc(C(F)(F)F)n2)c1
InChIKey: HORXBWNTEDOVKN-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human HDAC4 using Boc-Lys(trifluoroacetyl)-AMC as substrate by homogeneous fluorescence release assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 514.53, ALogP 5.36, HBA 7, HBD 1, PSA 90.14, QED 0.37
Compound (SMILES): O=C(NO)C1[C@H](c2ccccc2)[C@H]1c1ccccc1
InChIKey: LYQRBPKRGYGRBC-ZIAGYGMSSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant HDAC7 catalytic domain using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 253.3, ALogP 2.69, HBA 2, HBD 2, PSA 49.33, QED 0.65
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(-c2ncc(F)cn2)cc1
InChIKey: QHCRWOYXPXJUJS-KZNAEPCWSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human recombinant HDAC9 catalytic domain using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 349.37, ALogP 3.29, HBA 4, HBD 2, PSA 75.11, QED 0.56
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1cccc(-c2ncc(F)cn2)c1
InChIKey: HTJUXGFUOHWOLU-KZNAEPCWSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant HDAC7 catalytic domain using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 349.37, ALogP 3.29, HBA 4, HBD 2, PSA 75.11, QED 0.56
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(-c2cnco2)cc1
InChIKey: PYWCXCBMYMFPTR-KZNAEPCWSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human Jurkat E6.1 cells using Boc-Lys-TFA as substrate incubated for 2 hrs prior to substrate addition measured after 3 hrs by fluorescence assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 320.35, ALogP 3.34, HBA 4, HBD 2, PSA 75.36, QED 0.57
Compound (SMILES): Cn1cc([C@H]2[C@H](C(=O)NO)[C@@H]2c2ccccc2)cn1
InChIKey: KKEQSTLHUXMHBH-JHJVBQTASA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human recombinant HDAC9 catalytic domain using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 257.29, ALogP 1.42, HBA 4, HBD 2, PSA 67.15, QED 0.65
Compound (SMILES): C=CCOc1ccc(C(=O)Nc2cccc(Br)n2)cc1
InChIKey: QWVKYUBADGRWKX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 = 65500 nM (pChEMBL 4.179999828338623)
Descriptors: MW 333.18, ALogP 3.66, HBA 3, HBD 1, PSA 51.22, QED 0.67
Compound (SMILES): C=CCOc1ccc(C(=O)Nc2cccc(Cl)n2)cc1
InChIKey: RIDRDBNZFKGUJX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.73, ALogP 3.55, HBA 3, HBD 1, PSA 51.22, QED 0.68
Compound (SMILES): C=CCOc1ccc(C(=O)Nc2cccc(CC)n2)cc1
InChIKey: XLHZZJXTKZUYOK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 = 27400 nM (pChEMBL 4.559999942779541)
Descriptors: MW 282.34, ALogP 3.46, HBA 3, HBD 1, PSA 51.22, QED 0.83
Compound (SMILES): C=CCOc1ccc(C(=O)Nc2cccc(NCCC)n2)cc1
InChIKey: IWRLVRNAJOHEDI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 311.39, ALogP 3.72, HBA 4, HBD 2, PSA 63.25, QED 0.73
Compound (SMILES): C=CCOc1ccc(C(=O)Nc2cccc(NCCCC)n2)cc1
InChIKey: TZWDNLWDKGAPSI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 325.41, ALogP 4.11, HBA 4, HBD 2, PSA 63.25, QED 0.54
Compound (SMILES): CCCOc1ccc(C(=O)Nc2cccc(Br)n2)cc1
InChIKey: JWXAGDZHVUFGEL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.2, ALogP 3.89, HBA 3, HBD 1, PSA 51.22, QED 0.84
Compound (SMILES): CCCOc1ccc(C(=O)Nc2cccc(Cl)n2)cc1
InChIKey: CEQVYAIEPFSKTH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 290.75, ALogP 3.78, HBA 3, HBD 1, PSA 51.22, QED 0.85
Compound (SMILES): CCCOc1ccc(C(=O)Nc2cnccn2)cc1
InChIKey: MCXOPVZSCBGJIY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 257.29, ALogP 2.52, HBA 4, HBD 1, PSA 64.11, QED 0.89
Compound (SMILES): CCCOc1ccc(C(=O)Nc2cccc(CC)n2)cc1
InChIKey: ZRPCPXAMNCSNEX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 284.36, ALogP 3.69, HBA 3, HBD 1, PSA 51.22, QED 0.88
Compound (SMILES): CCCNc1cccc(NC(=O)c2ccc(OCCC)cc2)n1
InChIKey: KCLASFAYDGGKQI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 313.4, ALogP 3.94, HBA 4, HBD 2, PSA 63.25, QED 0.77
Compound (SMILES): CCCCNc1cccc(NC(=O)c2ccc(OCCC)cc2)n1
InChIKey: CTTLXTMRNUHPKF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 = 77800 nM (pChEMBL 4.110000133514404)
Descriptors: MW 327.43, ALogP 4.33, HBA 4, HBD 2, PSA 63.25, QED 0.67
Compound (SMILES): CCCCCNc1cccc(NC(=O)c2ccc(OCCC)cc2)n1
InChIKey: HRGWFHWZYASFAV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.46, ALogP 4.72, HBA 4, HBD 2, PSA 63.25, QED 0.61
Compound (SMILES): CCCCCCNc1cccc(NC(=O)c2ccc(OCCC)cc2)n1
InChIKey: KGMOLCYKYDUXAH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.48, ALogP 5.11, HBA 4, HBD 2, PSA 63.25, QED 0.55
Compound (SMILES): CCCOc1ccc(C(=O)Nc2cccc(Nc3ccccc3)n2)cc1
InChIKey: KLPIXGQBMWTNER-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.42, ALogP 4.87, HBA 4, HBD 2, PSA 63.25, QED 0.64
Compound (SMILES): CCCOc1ccc(C(=O)Nc2cccc(Nc3ccccc3F)n2)cc1
InChIKey: WTRAVKRIGLRGGT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.41, ALogP 5.01, HBA 4, HBD 2, PSA 63.25, QED 0.62
Compound (SMILES): CCCOc1ccc(C(=O)Nc2cccc(Nc3cccc(F)c3)n2)cc1
InChIKey: AWGIHERSUKZEIR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.41, ALogP 5.01, HBA 4, HBD 2, PSA 63.25, QED 0.62
Compound (SMILES): CCCOc1ccc(C(=O)Nc2cccc(Nc3ccc(F)cc3)n2)cc1
InChIKey: WJIFUHODUHVZLA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.41, ALogP 5.01, HBA 4, HBD 2, PSA 63.25, QED 0.62
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5ccc(C(=O)N(C)C)cc5)cc34)cn2)CC1
InChIKey: SMCKCQKKIFOXJY-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.55, ALogP 3.83, HBA 7, HBD 1, PSA 110.49, QED 0.48
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cccc6ncsc56)cc34)cn2)CC1
InChIKey: UNYPOOKIBOGJII-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 458.55, ALogP 4.73, HBA 8, HBD 1, PSA 103.07, QED 0.42
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cnc6cnccn56)cc34)cn2)CC1
InChIKey: ISEKYRIAXCKIDO-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 442.48, ALogP 3.17, HBA 9, HBD 1, PSA 120.37, QED 0.46
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)c2cc(-c3ccccc3)oc12
InChIKey: KYXXOKOHWQXGAO-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 359.43, ALogP 3.87, HBA 6, HBD 2, PSA 81.9, QED 0.58
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)c2cc(-c3cccc4ccsc34)oc12
InChIKey: HYMAZAOGZLVDSM-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 415.52, ALogP 5.08, HBA 7, HBD 2, PSA 81.9, QED 0.43
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cccc(C(F)(F)F)c5)cc34)cn2)CC1
InChIKey: LGKUGYDKPIMGGF-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 469.47, ALogP 5.14, HBA 6, HBD 1, PSA 90.18, QED 0.45
Compound (SMILES): CC(=O)c1cccc(-c2cc3c(-c4cnn(C5CCN(C(C)=O)CC5)c4)cnc(N)c3o2)c1
InChIKey: YFLVYRZPBYQPON-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 443.51, ALogP 4.33, HBA 7, HBD 1, PSA 107.25, QED 0.47
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cccc(CO)c5)cc34)cn2)CC1
InChIKey: BKLVJHYYETWJAN-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 431.5, ALogP 3.62, HBA 7, HBD 2, PSA 110.41, QED 0.51
Compound (SMILES): CSc1ccc(-c2cc3c(-c4cnn(C5CCN(C(C)=O)CC5)c4)cnc(N)c3o2)cc1
InChIKey: RERBMGFIHFLDKV-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 447.56, ALogP 4.85, HBA 7, HBD 1, PSA 90.18, QED 0.45
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5ccc(N)cc5)cc34)cn2)CC1
InChIKey: UJBVXNIBLOQMGM-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 416.49, ALogP 3.71, HBA 7, HBD 2, PSA 116.2, QED 0.49
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5ccc(NS(C)(=O)=O)cc5)cc34)cn2)CC1
InChIKey: IQRXAUWLIOHTSN-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 494.58, ALogP 3.5, HBA 8, HBD 2, PSA 136.35, QED 0.43
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cnsc5)cc34)cn2)CC1
InChIKey: QPZICBYPSUODET-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 408.49, ALogP 3.58, HBA 8, HBD 1, PSA 103.07, QED 0.56
Compound (SMILES): CC(=O)Nc1ccccc1-c1cc2c(-c3cnn(C4CCN(C(C)=O)CC4)c3)cnc(N)c2o1
InChIKey: HEKDTGIMDZLIKR-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 458.52, ALogP 4.08, HBA 7, HBD 2, PSA 119.28, QED 0.48
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5ccccc5C(F)(F)F)cc34)cn2)CC1
InChIKey: WVKWDYINJWGMAN-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 469.47, ALogP 5.14, HBA 6, HBD 1, PSA 90.18, QED 0.45
Compound (SMILES): CC(=O)c1ccccc1-c1cc2c(-c3cnn(C4CCN(C(C)=O)CC4)c3)cnc(N)c2o1
InChIKey: XMNPBSXMOQZAJK-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 443.51, ALogP 4.33, HBA 7, HBD 1, PSA 107.25, QED 0.47
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5ccccc5C(N)=O)cc34)cn2)CC1
InChIKey: CHEJPNPSXLDWLM-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 444.5, ALogP 3.22, HBA 7, HBD 2, PSA 133.27, QED 0.5
Compound (SMILES): CSc1cccc(-c2cc3c(-c4cnn(C5CCN(C(C)=O)CC5)c4)cnc(N)c3o2)c1
InChIKey: XAEDVRBFMHSWBK-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 447.56, ALogP 4.85, HBA 7, HBD 1, PSA 90.18, QED 0.45
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cccc(S(C)(=O)=O)c5)cc34)cn2)CC1
InChIKey: PNMSXKSJKZBGHS-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 479.56, ALogP 3.53, HBA 8, HBD 1, PSA 124.32, QED 0.47