lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@@H](CCn1cncn1)c1ccc(OC)cc1
InChIKey: XTFHBRLCGCCBDB-LBPRGKRZSA-N
Target: Cytochrome P450 14alpha-demethylase (SINGLE PROTEIN), Penicillium digitatum
UniProt: A1XG20
Assay: Binding affinity to Penicillium digitatum CYP51 expressed in Escherichia coli BL21 (DE3) cells by binding spectrum method
Measurement: Kd = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 245.33, ALogP 2.87, HBA 4, HBD 0, PSA 39.94, QED 0.79
Compound (SMILES): CCC[C@H](CCn1cncn1)c1ccccc1
InChIKey: SZFARRKCEJVIPE-CYBMUJFWSA-N
Target: Cytochrome P450 14alpha-demethylase (SINGLE PROTEIN), Penicillium digitatum
UniProt: A1XG20
Assay: Binding affinity to Penicillium digitatum CYP51 expressed in Escherichia coli BL21 (DE3) cells by binding spectrum method
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 229.33, ALogP 3.25, HBA 3, HBD 0, PSA 30.71, QED 0.76
Compound (SMILES): CCC[C@@H](CCn1cncn1)c1ccccc1
InChIKey: SZFARRKCEJVIPE-ZDUSSCGKSA-N
Target: Cytochrome P450 14alpha-demethylase (SINGLE PROTEIN), Penicillium digitatum
UniProt: A1XG20
Assay: Binding affinity to Penicillium digitatum CYP51 expressed in Escherichia coli BL21 (DE3) cells by binding spectrum method
Measurement: Kd = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 229.33, ALogP 3.25, HBA 3, HBD 0, PSA 30.71, QED 0.76
Compound (SMILES): CCC[C@H](CCn1cncn1)c1ccc(F)cc1
InChIKey: GEISEJBCEGCTFL-GFCCVEGCSA-N
Target: Cytochrome P450 14alpha-demethylase (SINGLE PROTEIN), Penicillium digitatum
UniProt: A1XG20
Assay: Binding affinity to Penicillium digitatum CYP51 expressed in Escherichia coli BL21 (DE3) cells by binding spectrum method
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 247.32, ALogP 3.39, HBA 3, HBD 0, PSA 30.71, QED 0.78
Compound (SMILES): CCC[C@H](CCn1cncn1)c1ccc(OC)cc1
InChIKey: SCOUYOIYHUKZFE-CYBMUJFWSA-N
Target: Cytochrome P450 14alpha-demethylase (SINGLE PROTEIN), Penicillium digitatum
UniProt: A1XG20
Assay: Binding affinity to Penicillium digitatum CYP51 expressed in Escherichia coli BL21 (DE3) cells by binding spectrum method
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 259.35, ALogP 3.26, HBA 4, HBD 0, PSA 39.94, QED 0.77
Compound (SMILES): CCCC[C@H](CCn1cncn1)c1ccccc1
InChIKey: VHXVJECKQORHQR-OAHLLOKOSA-N
Target: Cytochrome P450 14alpha-demethylase (SINGLE PROTEIN), Penicillium digitatum
UniProt: A1XG20
Assay: Binding affinity to Penicillium digitatum CYP51 expressed in Escherichia coli BL21 (DE3) cells by binding spectrum method
Measurement: Kd = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 243.35, ALogP 3.64, HBA 3, HBD 0, PSA 30.71, QED 0.74
Compound (SMILES): CCCC[C@H](CCn1cncn1)c1ccc(F)cc1
InChIKey: WDPNKKGNWZRQSI-CYBMUJFWSA-N
Target: Cytochrome P450 14alpha-demethylase (SINGLE PROTEIN), Penicillium digitatum
UniProt: A1XG20
Assay: Binding affinity to Penicillium digitatum CYP51 expressed in Escherichia coli BL21 (DE3) cells by binding spectrum method
Measurement: Kd = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 261.34, ALogP 3.78, HBA 3, HBD 0, PSA 30.71, QED 0.76
Compound (SMILES): CCCC[C@@H](CCn1cncn1)c1ccc(F)cc1
InChIKey: WDPNKKGNWZRQSI-ZDUSSCGKSA-N
Target: Cytochrome P450 14alpha-demethylase (SINGLE PROTEIN), Penicillium digitatum
UniProt: A1XG20
Assay: Binding affinity to Penicillium digitatum CYP51 expressed in Escherichia coli BL21 (DE3) cells by binding spectrum method
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 261.34, ALogP 3.78, HBA 3, HBD 0, PSA 30.71, QED 0.76
Compound (SMILES): CCCC[C@H](CCn1cncn1)c1ccc(Cl)cc1
InChIKey: JDGGMLSXMSDAMT-CYBMUJFWSA-N
Target: Cytochrome P450 14alpha-demethylase (SINGLE PROTEIN), Penicillium digitatum
UniProt: A1XG20
Assay: Binding affinity to Penicillium digitatum CYP51 expressed in Escherichia coli BL21 (DE3) cells by binding spectrum method
Measurement: Kd = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 277.8, ALogP 4.3, HBA 3, HBD 0, PSA 30.71, QED 0.76
Compound (SMILES): CCCC[C@@H](CCn1cncn1)c1ccc(Cl)cc1
InChIKey: JDGGMLSXMSDAMT-ZDUSSCGKSA-N
Target: Cytochrome P450 14alpha-demethylase (SINGLE PROTEIN), Penicillium digitatum
UniProt: A1XG20
Assay: Binding affinity to Penicillium digitatum CYP51 expressed in Escherichia coli BL21 (DE3) cells by binding spectrum method
Measurement: Kd = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 277.8, ALogP 4.3, HBA 3, HBD 0, PSA 30.71, QED 0.76
Compound (SMILES): CCCCCCCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O
InChIKey: WAIOPAFLVSNAHV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21 incubated for 10 mins in presence of arachidonic acid by RP-HPLC based cell-free assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 350.5, ALogP 5.57, HBA 4, HBD 1, PSA 63.6, QED 0.33
Compound (SMILES): CCCCCCCCCCC1=C(OC)C(=O)C=C(OC)C1=O
InChIKey: VZGSLVCHRXFONA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21 incubated for 10 mins in presence of arachidonic acid by RP-HPLC based cell-free assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 308.42, ALogP 4.1, HBA 4, HBD 0, PSA 52.6, QED 0.43
Compound (SMILES): CCCCCCCCCC(=O)NC1CCCC1
InChIKey: FOXUGKUZLKLMLV-UHFFFAOYSA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Inhibition of LasR in Pseudomonas aeruginosa PAO-JP2 harboring plasI-LVAgfp incubated for 6 hrs by fluorescence method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 239.4, ALogP 4.19, HBA 1, HBD 1, PSA 29.1, QED 0.6
Compound (SMILES): O=Cc1ccc[nH]1
InChIKey: ZSKGQVFRTSEPJT-UHFFFAOYSA-N
Target: Proline racemase (SINGLE PROTEIN), Clostridium sticklandii
UniProt: Q9L4Q3
Assay: Competitive inhibition of N-terminal 6xHis-tagged Clostridium sticklandii ATCC 12662 proline racemase expressed in Escherichia coli BL21(DE3) using L/D-proline as substrate
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 95.1, ALogP 0.83, HBA 1, HBD 1, PSA 32.86, QED 0.51
Compound (SMILES): Cn1cccc1C=O
InChIKey: OUKQTRFCDKSEPL-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 305.4 nM (pChEMBL 6.510000228881836)
Descriptors: MW 109.13, ALogP 0.84, HBA 2, HBD 0, PSA 22, QED 0.49
Compound (SMILES): CCCC[C@H](CCn1cncn1)c1ccc(OC)cc1
InChIKey: UCIULKFVCITFNF-CQSZACIVSA-N
Target: Cytochrome P450 14alpha-demethylase (SINGLE PROTEIN), Penicillium digitatum
UniProt: A1XG20
Assay: Binding affinity to Penicillium digitatum CYP51 expressed in Escherichia coli BL21 (DE3) cells by binding spectrum method
Measurement: Kd = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 273.38, ALogP 3.65, HBA 4, HBD 0, PSA 39.94, QED 0.74
Compound (SMILES): CCCC[C@@H](CCn1cncn1)c1ccc(OC)cc1
InChIKey: UCIULKFVCITFNF-AWEZNQCLSA-N
Target: Cytochrome P450 14alpha-demethylase (SINGLE PROTEIN), Penicillium digitatum
UniProt: A1XG20
Assay: Binding affinity to Penicillium digitatum CYP51 expressed in Escherichia coli BL21 (DE3) cells by binding spectrum method
Measurement: Kd = 180 nM (pChEMBL 6.75)
Descriptors: MW 273.38, ALogP 3.65, HBA 4, HBD 0, PSA 39.94, QED 0.74
Compound (SMILES): CCCC[C@H](CCn1cncn1)c1ccc(C)cc1
InChIKey: YVBGZEAQOXYMBE-OAHLLOKOSA-N
Target: Cytochrome P450 14alpha-demethylase (SINGLE PROTEIN), Penicillium digitatum
UniProt: A1XG20
Assay: Binding affinity to Penicillium digitatum CYP51 expressed in Escherichia coli BL21 (DE3) cells by binding spectrum method
Measurement: Kd = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 257.38, ALogP 3.95, HBA 3, HBD 0, PSA 30.71, QED 0.75
Compound (SMILES): CCCC[C@@H](CCn1cncn1)c1ccc(C)cc1
InChIKey: YVBGZEAQOXYMBE-HNNXBMFYSA-N
Target: Cytochrome P450 14alpha-demethylase (SINGLE PROTEIN), Penicillium digitatum
UniProt: A1XG20
Assay: Binding affinity to Penicillium digitatum CYP51 expressed in Escherichia coli BL21 (DE3) cells by binding spectrum method
Measurement: Kd = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 257.38, ALogP 3.95, HBA 3, HBD 0, PSA 30.71, QED 0.75
Compound (SMILES): NCc1cc2ccccc2[nH]1
InChIKey: RNAODKZCUVVPEN-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells incubated for 2 hrs followed by 1,5-Diaminopentane addition by Amplex Red fluorescence based assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 146.19, ALogP 1.63, HBA 1, HBD 2, PSA 41.81, QED 0.63
Compound (SMILES): COP(=O)(OC)C(C)OC(=O)COc1ccc(Cl)cc1Cl
InChIKey: UUHXXNQVWVFJLW-UHFFFAOYSA-N
Target: Pyruvate dehydrogenase complex (PROTEIN COMPLEX), Vigna radiata var. radiata
UniProt: P52904
Assay: Inhibition of PDHc in Vigna radiata var. radiata VC2778A shoot mitochondria assessed as decrease in rate of NADH formation using sodium pyruvate as substrate preincubated for 25 min before substrate addition measured after 1 min by spectrophotometric assay
Measurement: IC50 = 12750 nM (pChEMBL 4.889999866485596)
Descriptors: MW 357.13, ALogP 3.75, HBA 6, HBD 0, PSA 71.06, QED 0.55
Compound (SMILES): O=C1O/C(=C\c2ccccc2)C=C1Cc1ccccc1
InChIKey: WVILSUWQFYFQDE-ATVHPVEESA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport protein complex in Spinacia oleracea (spinach) leaf thylakoid membranes measured at 30 seconds intervals for 10 min
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 262.31, ALogP 3.75, HBA 2, HBD 0, PSA 26.3, QED 0.79
Compound (SMILES): COc1cc(OC)c(/C=C2\C=C(Cc3ccccc3)C(=O)O2)c(OC)c1
InChIKey: OUESSEYPPPXHNS-GZTJUZNOSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport protein complex in Spinacia oleracea (spinach) leaf thylakoid membranes measured at 30 seconds intervals for 10 min
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 352.39, ALogP 3.78, HBA 5, HBD 0, PSA 53.99, QED 0.74
Compound (SMILES): COc1ccc(OC)c(/C=C2/C=C(Cc3ccccc3)C(=O)O2)c1
InChIKey: CDHLGDYYUMEABO-PDGQHHTCSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport protein complex in Spinacia oleracea (spinach) leaf thylakoid membranes measured at 30 seconds intervals for 10 min
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 322.36, ALogP 3.77, HBA 4, HBD 0, PSA 44.76, QED 0.79
Compound (SMILES): O=C1O/C(=C\c2ccc([N+](=O)[O-])cc2)C=C1Cc1ccccc1
InChIKey: HGEJZYYCCMVMBA-BOPFTXTBSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport protein complex in Spinacia oleracea (spinach) leaf thylakoid membranes measured at 30 seconds intervals for 10 min
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 307.31, ALogP 3.66, HBA 4, HBD 0, PSA 69.44, QED 0.49
Compound (SMILES): O=C1O/C(=C\c2cccc([N+](=O)[O-])c2)C=C1Cc1ccccc1
InChIKey: VJHSJFXKLRSGMG-BOPFTXTBSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport protein complex in Spinacia oleracea (spinach) leaf thylakoid membranes measured at 30 seconds intervals for 10 min
Measurement: IC50 = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 307.31, ALogP 3.66, HBA 4, HBD 0, PSA 69.44, QED 0.49
Compound (SMILES): Cc1cccc(/C=C2/C=C(Cc3ccccc3)C(=O)O2)c1
InChIKey: CSIBBPMVGUYTBC-PDGQHHTCSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport protein complex in Spinacia oleracea (spinach) leaf thylakoid membranes measured at 30 seconds intervals for 10 min
Measurement: IC50 = 73800 nM (pChEMBL 4.130000114440918)
Descriptors: MW 276.34, ALogP 4.06, HBA 2, HBD 0, PSA 26.3, QED 0.79
Compound (SMILES): O=C1O/C(=C\c2cccc(Cl)c2)C=C1Cc1ccccc1
InChIKey: XTGIWJJGSIPEHL-BOPFTXTBSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport protein complex in Spinacia oleracea (spinach) leaf thylakoid membranes measured at 30 seconds intervals for 10 min
Measurement: IC50 = 44700 nM (pChEMBL 4.349999904632568)
Descriptors: MW 296.75, ALogP 4.41, HBA 2, HBD 0, PSA 26.3, QED 0.78
Compound (SMILES): COc1ccc(/C=C2/C=C(Cc3ccccc3)C(=O)O2)cc1
InChIKey: RZROVIOGRXPKIN-PDGQHHTCSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport protein complex in Spinacia oleracea (spinach) leaf thylakoid membranes measured at 30 seconds intervals for 10 min
Measurement: IC50 = 53700 nM (pChEMBL 4.269999980926514)
Descriptors: MW 292.33, ALogP 3.76, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): O=C1O/C(=C\c2ccc(F)cc2)C=C1Cc1ccccc1
InChIKey: XQXYYHFDFQECQG-BOPFTXTBSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport protein complex in Spinacia oleracea (spinach) leaf thylakoid membranes measured at 30 seconds intervals for 10 min
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 280.3, ALogP 3.89, HBA 2, HBD 0, PSA 26.3, QED 0.8
Compound (SMILES): O=C1O/C(=C\c2cccc(F)c2)C=C1Cc1ccccc1
InChIKey: SXRAJIRGJCKQJB-BOPFTXTBSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport protein complex in Spinacia oleracea (spinach) leaf thylakoid membranes measured at 30 seconds intervals for 10 min
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 280.3, ALogP 3.89, HBA 2, HBD 0, PSA 26.3, QED 0.8
Compound (SMILES): O=C1O/C(=C\c2ccccc2F)C=C1Cc1ccccc1
InChIKey: AQJVVOFOKUKRBX-WJDWOHSUSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport protein complex in Spinacia oleracea (spinach) leaf thylakoid membranes measured at 30 seconds intervals for 10 min
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 280.3, ALogP 3.89, HBA 2, HBD 0, PSA 26.3, QED 0.8
Compound (SMILES): O=C1O/C(=C\c2ccccc2Cl)C=C1Cc1ccccc1
InChIKey: CNRVHFDFIDMYFC-WJDWOHSUSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport protein complex in Spinacia oleracea (spinach) leaf thylakoid membranes measured at 30 seconds intervals for 10 min
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 296.75, ALogP 4.41, HBA 2, HBD 0, PSA 26.3, QED 0.78
Compound (SMILES): Cc1ccccc1/C=C1/C=C(Cc2ccccc2)C(=O)O1
InChIKey: YAFKCLKXBOUMKJ-PDGQHHTCSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport protein complex in Spinacia oleracea (spinach) leaf thylakoid membranes measured at 30 seconds intervals for 10 min
Measurement: IC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 276.34, ALogP 4.06, HBA 2, HBD 0, PSA 26.3, QED 0.79
Compound (SMILES): CCc1ccc(/C=C2/C=C(Cc3ccccc3)C(=O)O2)cc1
InChIKey: OWMCHCDGUKUNFS-UYRXBGFRSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport protein complex in Spinacia oleracea (spinach) leaf thylakoid membranes measured at 30 seconds intervals for 10 min
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 290.36, ALogP 4.32, HBA 2, HBD 0, PSA 26.3, QED 0.78
Compound (SMILES): O=C1O/C(=C\c2ccccc2Br)C=C1Cc1ccccc1
InChIKey: MRAMEPZJXVBGNL-WJDWOHSUSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport protein complex in Spinacia oleracea (spinach) leaf thylakoid membranes measured at 30 seconds intervals for 10 min
Measurement: IC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 341.2, ALogP 4.52, HBA 2, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): O=C1O/C(=C\c2c(F)c(F)c(F)c(F)c2F)C=C1Cc1ccccc1
InChIKey: NNXNZONKZYMLJC-FLIBITNWSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport protein complex in Spinacia oleracea (spinach) leaf thylakoid membranes measured at 30 seconds intervals for 10 min
Measurement: IC50 = 75100 nM (pChEMBL 4.119999885559082)
Descriptors: MW 352.26, ALogP 4.45, HBA 2, HBD 0, PSA 26.3, QED 0.35
Compound (SMILES): O=C1O/C(=C\c2ccc(C(F)(F)F)cc2)C=C1Cc1ccccc1
InChIKey: SQBCEJDBXGENEU-BOPFTXTBSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport protein complex in Spinacia oleracea (spinach) leaf thylakoid membranes measured at 30 seconds intervals for 10 min
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 330.31, ALogP 4.77, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): O=C1O/C(=C\c2ccccc2C(F)(F)F)C=C1Cc1ccccc1
InChIKey: LZRQABGJGDKGLN-WJDWOHSUSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport protein complex in Spinacia oleracea (spinach) leaf thylakoid membranes measured at 30 seconds intervals for 10 min
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 330.31, ALogP 4.77, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): CN(C)c1cccc(/C=C2/C=C(Cc3ccccc3)C(=O)O2)c1
InChIKey: KONDROUPQMZSFW-UYRXBGFRSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport protein complex in Spinacia oleracea (spinach) leaf thylakoid membranes measured at 30 seconds intervals for 10 min
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 305.38, ALogP 3.82, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): [C-]#N.[K+]
InChIKey: NNFCIKHAZHQZJG-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of Agaricus bisporus (mushroom) tyrosinase
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 27.03, ALogP 0.14, HBA 1, HBD 0, PSA 23.79, QED 0.37
Compound (SMILES): CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1Cl
InChIKey: ZIXLQHZCSCBWFZ-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P34021
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 8511.38 nM (pChEMBL 5.070000171661377)
Descriptors: MW 330.81, ALogP 3.93, HBA 2, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): COc1ccccc1C(=O)N(NC(=O)c1ccccc1)C(C)(C)C
InChIKey: PUKQUTSJNLMGLT-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Bombyx mori
UniProt: P49881
Assay: Agonist activity at ecdysone receptor in Bombyx mori Bm5 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 326.4, ALogP 3.28, HBA 3, HBD 1, PSA 58.64, QED 0.88
Compound (SMILES): Cc1cc(C)cc(C(=O)N(NC(=O)c2ccccc2)C(C)(C)C)c1
InChIKey: RIQWCSUNJYMQFI-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Bombyx mori
UniProt: P49881
Assay: Agonist activity at ecdysone receptor in Bombyx mori Bm5 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 324.42, ALogP 3.89, HBA 2, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): Cc1cc(C)cc(C(=O)N(NC(=O)c2cccc(C)c2C)C(C)(C)C)c1
InChIKey: RSLMFTSJRXSAOA-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Bombyx mori
UniProt: P49881
Assay: Agonist activity at ecdysone receptor in Bombyx mori Bm5 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 352.48, ALogP 4.51, HBA 2, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): Cc1cc(C)cc(C(=O)N(NC(=O)c2ccc(Cl)cc2)C(C)(C)C)c1
InChIKey: SBQGINRWYSHEKN-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P34021
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 16595.87 nM (pChEMBL 4.78000020980835)
Descriptors: MW 358.87, ALogP 4.54, HBA 2, HBD 1, PSA 49.41, QED 0.8
Compound (SMILES): CC1=CCC(C(C)(C)O)CC1O
InChIKey: OMDMTHRBGUBUCO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 170.25, ALogP 1.47, HBA 2, HBD 2, PSA 40.46, QED 0.59
Compound (SMILES): CCCCCCCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O
InChIKey: WAIOPAFLVSNAHV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in A23187-stimulated human blood PMNL assessed as reduction in lipoxygenase products formation pre-incubated for 15 mins followed by stimulation with A23187 for 10 mins by RP-HPLC based cell based assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 350.5, ALogP 5.57, HBA 4, HBD 1, PSA 63.6, QED 0.33
Compound (SMILES): CCCCCCCCCCC1=C(OC)C(=O)C=C(OC)C1=O
InChIKey: VZGSLVCHRXFONA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in A23187-stimulated human blood PMNL assessed as reduction in lipoxygenase products formation pre-incubated for 15 mins followed by stimulation with A23187 for 10 mins by RP-HPLC based cell based assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 308.42, ALogP 4.1, HBA 4, HBD 0, PSA 52.6, QED 0.43
Compound (SMILES): Cn1cccc1C=O
InChIKey: OUKQTRFCDKSEPL-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of recombinant TRIM24 (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 180.2 nM (pChEMBL 6.739999771118164)
Descriptors: MW 109.13, ALogP 0.84, HBA 2, HBD 0, PSA 22, QED 0.49
Compound (SMILES): CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1Cl
InChIKey: ZIXLQHZCSCBWFZ-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Spodoptera frugiperda
UniProt: Q8MWR2
Assay: Displacement of [3H]PonA from ecdysone receptor in Spodoptera frugiperda (fall armyworm) Sf-9 cells after 30 min by liquid scintillation counting
Measurement: IC50 = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 330.81, ALogP 3.93, HBA 2, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): Cc1cc(C)cc(C(=O)N(NC(=O)c2ccccc2)C(C)(C)C)c1
InChIKey: RIQWCSUNJYMQFI-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Bombyx mori
UniProt: P49881
Assay: Agonist activity at ecdysone receptor in Bombyx mori Bm5 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 324.42, ALogP 3.89, HBA 2, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): CC1=CCC(C(C)(C)O)CC1O
InChIKey: OMDMTHRBGUBUCO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 170.25, ALogP 1.47, HBA 2, HBD 2, PSA 40.46, QED 0.59
Compound (SMILES): CCCCCCCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O
InChIKey: WAIOPAFLVSNAHV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in A23187-stimulated human blood PMNL assessed as reduction in lipoxygenase products formation in presence of arachidonic acid pre-incubated for 15 mins followed by stimulation with A23187 for 10 mins by RP-HPLC based cell based assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 350.5, ALogP 5.57, HBA 4, HBD 1, PSA 63.6, QED 0.33
Compound (SMILES): CCCCCCCCCCC1=C(OC)C(=O)C=C(OC)C1=O
InChIKey: VZGSLVCHRXFONA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in A23187-stimulated human blood PMNL assessed as reduction in lipoxygenase products formation in presence of arachidonic acid pre-incubated for 15 mins followed by stimulation with A23187 for 10 mins by RP-HPLC based cell based assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 308.42, ALogP 4.1, HBA 4, HBD 0, PSA 52.6, QED 0.43
Compound (SMILES): Cc1cc(C)cc(C(=O)N(NC(=O)c2ccccc2)C(C)(C)C)c1
InChIKey: RIQWCSUNJYMQFI-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P34021
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 66069.34 nM (pChEMBL 4.179999828338623)
Descriptors: MW 324.42, ALogP 3.89, HBA 2, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): CC1=CCC(C(C)(C)O)CC1O
InChIKey: OMDMTHRBGUBUCO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 170.25, ALogP 1.47, HBA 2, HBD 2, PSA 40.46, QED 0.59
Compound (SMILES): CCCCCCCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O
InChIKey: WAIOPAFLVSNAHV-UHFFFAOYSA-N
Target: Macrophage-expressed gene 1 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M385
Assay: Inhibition of mPGES1 in IL-1beta stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 synthase activity after 15 mins using PGH2 substrate by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.5, ALogP 5.57, HBA 4, HBD 1, PSA 63.6, QED 0.33
Compound (SMILES): CCCCCCCCCCC1=C(OC)C(=O)C=C(OC)C1=O
InChIKey: VZGSLVCHRXFONA-UHFFFAOYSA-N
Target: Macrophage-expressed gene 1 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M385
Assay: Inhibition of mPGES1 in IL-1beta stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 synthase activity after 15 mins using PGH2 substrate by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.42, ALogP 4.1, HBA 4, HBD 0, PSA 52.6, QED 0.43
Compound (SMILES): CC1=CCC(C(C)(C)O)CC1O
InChIKey: OMDMTHRBGUBUCO-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 170.25, ALogP 1.47, HBA 2, HBD 2, PSA 40.46, QED 0.59
Compound (SMILES): CC1=CCC(C(C)(C)O)CC1O
InChIKey: OMDMTHRBGUBUCO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 170.25, ALogP 1.47, HBA 2, HBD 2, PSA 40.46, QED 0.59
Compound (SMILES): CC1=CCC(C(C)(C)O)CC1O
InChIKey: OMDMTHRBGUBUCO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 170.25, ALogP 1.47, HBA 2, HBD 2, PSA 40.46, QED 0.59
Compound (SMILES): CC1=CCC(C(C)(C)O)CC1O
InChIKey: OMDMTHRBGUBUCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 170.25, ALogP 1.47, HBA 2, HBD 2, PSA 40.46, QED 0.59
Compound (SMILES): CC1=CCC(C(C)(C)O)CC1O
InChIKey: OMDMTHRBGUBUCO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 170.25, ALogP 1.47, HBA 2, HBD 2, PSA 40.46, QED 0.59
Compound (SMILES): CC1=CCC(C(C)(C)O)CC1O
InChIKey: OMDMTHRBGUBUCO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 170.25, ALogP 1.47, HBA 2, HBD 2, PSA 40.46, QED 0.59
Compound (SMILES): CC1=CCC(C(C)(C)O)CC1O
InChIKey: OMDMTHRBGUBUCO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 170.25, ALogP 1.47, HBA 2, HBD 2, PSA 40.46, QED 0.59
Compound (SMILES): CC1=CCC(C(C)(C)O)CC1O
InChIKey: OMDMTHRBGUBUCO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 170.25, ALogP 1.47, HBA 2, HBD 2, PSA 40.46, QED 0.59
Compound (SMILES): CC1=CCC(C(C)(C)O)CC1O
InChIKey: OMDMTHRBGUBUCO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 170.25, ALogP 1.47, HBA 2, HBD 2, PSA 40.46, QED 0.59
Compound (SMILES): CC1=CCC(C(C)(C)O)CC1O
InChIKey: OMDMTHRBGUBUCO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 170.25, ALogP 1.47, HBA 2, HBD 2, PSA 40.46, QED 0.59
Compound (SMILES): CC1=CCC(C(C)(C)O)CC1O
InChIKey: OMDMTHRBGUBUCO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 170.25, ALogP 1.47, HBA 2, HBD 2, PSA 40.46, QED 0.59
Compound (SMILES): CC1=CCC(C(C)(C)O)CC1O
InChIKey: OMDMTHRBGUBUCO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 170.25, ALogP 1.47, HBA 2, HBD 2, PSA 40.46, QED 0.59
Compound (SMILES): CC1=CCC(C(C)(C)O)CC1O
InChIKey: OMDMTHRBGUBUCO-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 170.25, ALogP 1.47, HBA 2, HBD 2, PSA 40.46, QED 0.59
Compound (SMILES): CC1=CCC(C(C)(C)O)CC1O
InChIKey: OMDMTHRBGUBUCO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 170.25, ALogP 1.47, HBA 2, HBD 2, PSA 40.46, QED 0.59
Compound (SMILES): CC1=CCC(C(C)(C)O)CC1O
InChIKey: OMDMTHRBGUBUCO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 170.25, ALogP 1.47, HBA 2, HBD 2, PSA 40.46, QED 0.59
Compound (SMILES): CC1=CCC(C(C)(C)O)CC1O
InChIKey: OMDMTHRBGUBUCO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 170.25, ALogP 1.47, HBA 2, HBD 2, PSA 40.46, QED 0.59
Compound (SMILES): CC1=CCC(C(C)(C)O)CC1O
InChIKey: OMDMTHRBGUBUCO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 170.25, ALogP 1.47, HBA 2, HBD 2, PSA 40.46, QED 0.59
Compound (SMILES): CC1=CCC(C(C)(C)O)CC1O
InChIKey: OMDMTHRBGUBUCO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 170.25, ALogP 1.47, HBA 2, HBD 2, PSA 40.46, QED 0.59
Compound (SMILES): CC1=CCC(C(C)(C)O)CC1O
InChIKey: OMDMTHRBGUBUCO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 170.25, ALogP 1.47, HBA 2, HBD 2, PSA 40.46, QED 0.59
Compound (SMILES): CC1=CCC(C(C)(C)O)CC1O
InChIKey: OMDMTHRBGUBUCO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 170.25, ALogP 1.47, HBA 2, HBD 2, PSA 40.46, QED 0.59
Compound (SMILES): CC1=CCC(C(C)(C)O)CC1O
InChIKey: OMDMTHRBGUBUCO-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 170.25, ALogP 1.47, HBA 2, HBD 2, PSA 40.46, QED 0.59
Compound (SMILES): CC1=CCC(C(C)(C)O)CC1O
InChIKey: OMDMTHRBGUBUCO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 170.25, ALogP 1.47, HBA 2, HBD 2, PSA 40.46, QED 0.59
Compound (SMILES): CC1=CCC(C(C)(C)O)CC1O
InChIKey: OMDMTHRBGUBUCO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 170.25, ALogP 1.47, HBA 2, HBD 2, PSA 40.46, QED 0.59
Compound (SMILES): CC1=CCC(C(C)(C)O)CC1O
InChIKey: OMDMTHRBGUBUCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 170.25, ALogP 1.47, HBA 2, HBD 2, PSA 40.46, QED 0.59
Compound (SMILES): CC1=CCC(C(C)(C)O)CC1O
InChIKey: OMDMTHRBGUBUCO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 170.25, ALogP 1.47, HBA 2, HBD 2, PSA 40.46, QED 0.59
Compound (SMILES): COP(=O)(OC)C(C)OC(=O)COc1ccc(Cl)cc1Cl
InChIKey: UUHXXNQVWVFJLW-UHFFFAOYSA-N
Target: Pyruvate dehydrogenase complex (PROTEIN COMPLEX), Pisum sativum
UniProt: P52902
Assay: Inhibition of PDHc in Pisum sativum Zhongwan-2 (pea) shoot mitochondria assessed as decrease in rate of NADH formation using sodium pyruvate as substrate preincubated for 25 min before substrate addition measured after 1 min by spectrophotometric assay
Measurement: IC50 = 18190 nM (pChEMBL 4.739999771118164)
Descriptors: MW 357.13, ALogP 3.75, HBA 6, HBD 0, PSA 71.06, QED 0.55
Compound (SMILES): COP(=O)(COC(=O)COc1ccc(Cl)cc1Cl)OC
InChIKey: JNUOWSZMTFVJKH-UHFFFAOYSA-N
Target: Pyruvate dehydrogenase complex (PROTEIN COMPLEX), Vigna radiata var. radiata
UniProt: P52902
Assay: Inhibition of PDHc in Vigna radiata var. radiata VC2778A shoot mitochondria assessed as decrease in rate of NADH formation using sodium pyruvate as substrate preincubated for 25 min before substrate addition measured after 1 min by spectrophotometric assay
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 343.1, ALogP 3.36, HBA 6, HBD 0, PSA 71.06, QED 0.56
Compound (SMILES): COP(=O)(OC)C(OC(=O)COc1ccc(Cl)cc1Cl)c1ccccc1
InChIKey: WQIOJXADIUGZPC-UHFFFAOYSA-N
Target: Pyruvate dehydrogenase complex (PROTEIN COMPLEX), Vigna radiata var. radiata
UniProt: P52902
Assay: Inhibition of PDHc in Vigna radiata var. radiata VC2778A shoot mitochondria assessed as decrease in rate of NADH formation using sodium pyruvate as substrate preincubated for 25 min before substrate addition measured after 1 min by spectrophotometric assay
Measurement: IC50 = 95380 nM (pChEMBL 4.019999980926514)
Descriptors: MW 419.2, ALogP 5.1, HBA 6, HBD 0, PSA 71.06, QED 0.44
Compound (SMILES): CCOP(=O)(OCC)C(C)OC(=O)COc1ccc(Cl)cc1Cl
InChIKey: UVGGEXWYVOUAEV-UHFFFAOYSA-N
Target: Pyruvate dehydrogenase complex (PROTEIN COMPLEX), Vigna radiata var. radiata
UniProt: P52902
Assay: Inhibition of PDHc in Vigna radiata var. radiata VC2778A shoot mitochondria assessed as decrease in rate of NADH formation using sodium pyruvate as substrate preincubated for 25 min before substrate addition measured after 1 min by spectrophotometric assay
Measurement: IC50 = 23120 nM (pChEMBL 4.639999866485596)
Descriptors: MW 385.18, ALogP 4.53, HBA 6, HBD 0, PSA 71.06, QED 0.46
Compound (SMILES): COc1ccccc1C(=O)N(NC(=O)c1ccccc1)C(C)(C)C
InChIKey: PUKQUTSJNLMGLT-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster B2 cells assessed as reduction in cell density
Measurement: EC50 = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 326.4, ALogP 3.28, HBA 3, HBD 1, PSA 58.64, QED 0.88
Compound (SMILES): COP(=O)(OC)C(C)OC(=O)COc1ccc(Cl)cc1Cl
InChIKey: UUHXXNQVWVFJLW-UHFFFAOYSA-N
Target: Pyruvate dehydrogenase complex (PROTEIN COMPLEX), Vigna radiata var. radiata
UniProt: P52902
Assay: Inhibition of PDHc in Vigna radiata var. radiata VC2778A shoot mitochondria assessed as decrease in rate of NADH formation using sodium pyruvate as substrate preincubated for 25 min before substrate addition measured after 1 min by spectrophotometric assay
Measurement: IC50 = 12750 nM (pChEMBL 4.889999866485596)
Descriptors: MW 357.13, ALogP 3.75, HBA 6, HBD 0, PSA 71.06, QED 0.55
Compound (SMILES): CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1Cl
InChIKey: ZIXLQHZCSCBWFZ-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 8511.38 nM (pChEMBL 5.070000171661377)
Descriptors: MW 330.81, ALogP 3.93, HBA 2, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): Cc1cc(C)cc(C(=O)N(NC(=O)c2ccc(Cl)cc2)C(C)(C)C)c1
InChIKey: SBQGINRWYSHEKN-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 16595.87 nM (pChEMBL 4.78000020980835)
Descriptors: MW 358.87, ALogP 4.54, HBA 2, HBD 1, PSA 49.41, QED 0.8
Compound (SMILES): CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1Cl
InChIKey: ZIXLQHZCSCBWFZ-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Spodoptera frugiperda
UniProt: Q8MWR1
Assay: Displacement of [3H]PonA from ecdysone receptor in Spodoptera frugiperda (fall armyworm) Sf-9 cells after 30 min by liquid scintillation counting
Measurement: IC50 = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 330.81, ALogP 3.93, HBA 2, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): Cc1cc(C)cc(C(=O)N(NC(=O)c2ccccc2)C(C)(C)C)c1
InChIKey: RIQWCSUNJYMQFI-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 66069.34 nM (pChEMBL 4.179999828338623)
Descriptors: MW 324.42, ALogP 3.89, HBA 2, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): NC(=O)c1cc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cncc2s1
InChIKey: DWHOVKRIZFMOSJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LCK
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 390.31, ALogP 5.1, HBA 3, HBD 1, PSA 55.98, QED 0.62
Compound (SMILES): Cc1ccc(F)c(-c2ccc3nnc(N)n3c2)c1
InChIKey: XLXFTYZLDQSWSY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LCK
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 242.26, ALogP 2.43, HBA 4, HBD 1, PSA 56.21, QED 0.71
Compound (SMILES): c1ccc(CNc2cc(-c3c[nH]c4ncccc34)ncn2)cc1
InChIKey: FMPKTXNCNJCHCC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK4
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 301.35, ALogP 3.63, HBA 4, HBD 2, PSA 66.49, QED 0.6
Compound (SMILES): OCCCn1cnc(-c2ccccc2)c1-c1ccncc1
InChIKey: ULSIWAGDPRIVCH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KDR
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 279.34, ALogP 2.99, HBA 4, HBD 1, PSA 50.94, QED 0.78
Compound (SMILES): COc1cc(C=C(C#N)c2n[nH]c(N)c2C#N)ccc1O
InChIKey: WCAKSXQRFBVWDG-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 281.28, ALogP 1.64, HBA 6, HBD 3, PSA 131.74, QED 0.73
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOCC5CC5)c4)n[nH]c2-3)CC1
InChIKey: UTQPKPHUIMHAAN-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LIMK1
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 458.63, ALogP 4.23, HBA 5, HBD 1, PSA 44.39, QED 0.35
Compound (SMILES): COc1ccc(-c2ccc(N)cc2)c2cnoc12
InChIKey: PZZGDHAAAAALDY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CHEK1
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 240.26, ALogP 3.09, HBA 4, HBD 1, PSA 61.28, QED 0.7
Compound (SMILES): NCCCOc1cc2c(c(-c3ccc(Nc4nc5ccc(Cl)cc5o4)cc3)c1)CNC2=O
InChIKey: KXPWWMPXNUOYOH-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q13555
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2G
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 448.91, ALogP 4.86, HBA 6, HBD 3, PSA 102.41, QED 0.35
Compound (SMILES): Cc1nsc2[nH]cc(C(=O)O)c(=O)c12
InChIKey: OVAOLAMUWIEEIO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TAO1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 210.21, ALogP 0.99, HBA 4, HBD 2, PSA 83.05, QED 0.73
Compound (SMILES): Clc1cc(Nc2nc(NC3CC3)c3sccc3n2)ccc1N1CCOCC1
InChIKey: AMEJAXGXJBKLDC-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GPRK5
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 401.92, ALogP 4.5, HBA 7, HBD 2, PSA 62.31, QED 0.66
Compound (SMILES): O=C(Nc1cnccn1)Nc1ccnc2ccc(N3CC4COCC4C3)cc12
InChIKey: VEZQCXWMPWTPJL-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK3
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 376.42, ALogP 2.75, HBA 6, HBD 2, PSA 92.27, QED 0.73
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2n[nH]c3ccc(-c4cn(Cc5ccccc5)nn4)cc23)c1
InChIKey: JJTYLBBKGQOISV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K2
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 454.49, ALogP 4.14, HBA 7, HBD 2, PSA 106.95, QED 0.38
Compound (SMILES): COc1ccc2c(c1)C(=Cc1c[nH]cn1)C(=O)N2
InChIKey: QNUKRWAIZMBVCU-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK6
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 241.25, ALogP 1.91, HBA 3, HBD 2, PSA 67.01, QED 0.79
Compound (SMILES): Cc1cccc(Cl)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)NCCOCCOCCN)[nH]c12
InChIKey: IXUVJFBUVNKVQJ-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: HIPK2
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 600.16, ALogP 6.68, HBA 5, HBD 3, PSA 98.6, QED 0.12