lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C(=N\NC(=O)c1ccccc1)c1cc(Cl)ccc1O
InChIKey: ZQAYLTHKLYBTAW-LICLKQGHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using dimethyl K4 peptide as substrate assessed as resorufin level by spectrophotometric analysis
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 288.73, ALogP 3.2, HBA 3, HBD 2, PSA 61.69, QED 0.67
Compound (SMILES): C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc(Cl)ccc1O
InChIKey: NKUDGJUBIVEDTF-FYJGNVAPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.91, ALogP 2.22, HBA 6, HBD 2, PSA 108.3, QED 0.55
Compound (SMILES): C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc(Cl)ccc1Cl
InChIKey: AUBKZBOZKIREHF-LPYMAVHISA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using dimethyl K4 peptide as substrate assessed as resorufin level by spectrophotometric analysis
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 456.35, ALogP 3.17, HBA 5, HBD 1, PSA 88.07, QED 0.55
Compound (SMILES): C/C(=N/NC(=O)c1cccc(S(=O)(=O)N(C)C)c1)c1cc(Cl)ccc1O
InChIKey: ACKVOYWJCCXEPI-ODLFYWEKSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using dimethyl K4 peptide as substrate assessed as resorufin level by spectrophotometric analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 395.87, ALogP 2.45, HBA 5, HBD 2, PSA 99.07, QED 0.6
Compound (SMILES): CC/C(=N/NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc(Cl)ccc1O
InChIKey: OPNNGPMDAVGREY-PYCFMQQDSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using dimethyl K4 peptide as substrate assessed as resorufin level by spectrophotometric analysis
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 451.93, ALogP 2.61, HBA 6, HBD 2, PSA 108.3, QED 0.52
Compound (SMILES): C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1cccc(Cl)c1F
InChIKey: NQPMIRYOBUUFBM-LPYMAVHISA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using dimethyl K4 peptide as substrate assessed as resorufin level by spectrophotometric analysis
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 439.9, ALogP 2.65, HBA 5, HBD 1, PSA 88.07, QED 0.57
Compound (SMILES): C/C(=N\NC(=O)c1ccccc1)c1c(O)cccc1O
InChIKey: FVMVQSIVQIYRRI-MHWRWJLKSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using dimethyl K4 peptide as substrate assessed as resorufin level by spectrophotometric analysis
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 270.29, ALogP 2.25, HBA 4, HBD 3, PSA 81.92, QED 0.59
Compound (SMILES): C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccnc(Cl)c1
InChIKey: HJWANHAWGBVAOG-FYJGNVAPSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using dimethyl K4 peptide as substrate assessed as resorufin level by spectrophotometric analysis
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 422.89, ALogP 1.91, HBA 6, HBD 1, PSA 100.96, QED 0.45
Compound (SMILES): C/C(=N/NC(=O)c1ccc(Cl)c(Br)c1)c1cc(Cl)ccc1O
InChIKey: ATFNCVWMHFTCOK-UWVJOHFNSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using dimethyl K4 peptide as substrate assessed as resorufin level by spectrophotometric analysis
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 402.07, ALogP 4.62, HBA 3, HBD 2, PSA 61.69, QED 0.58
Compound (SMILES): C/C(=N/NC(=O)c1cnc(Cl)c(Br)c1)c1cc(Cl)ccc1O
InChIKey: MRKSYAHICZALKL-GXHLCREISA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using dimethyl K4 peptide as substrate assessed as resorufin level by spectrophotometric analysis
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 403.06, ALogP 4.01, HBA 4, HBD 2, PSA 74.58, QED 0.46
Compound (SMILES): C/C(=N/NC(=O)c1cncc(Cl)c1)c1cc(Cl)ccc1O
InChIKey: JVPNETWPGRZAIA-LSCVHKIXSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using dimethyl K4 peptide as substrate assessed as resorufin level by spectrophotometric analysis
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 324.17, ALogP 3.25, HBA 4, HBD 2, PSA 74.58, QED 0.67
Compound (SMILES): C/C(=N/NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1cccnc1
InChIKey: OBUTWRFMOZAIAR-ZHZULCJRSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using dimethyl K4 peptide as substrate assessed as resorufin level by spectrophotometric analysis
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 388.45, ALogP 1.26, HBA 6, HBD 1, PSA 100.96, QED 0.61
Compound (SMILES): N[C@@H]1C[C@H]1c1ccc(-c2cccc(O)c2)cc1
InChIKey: DSOJSZXQRJGBCW-LSDHHAIUSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Monoamine Oxidase Assays: Assays were conducted in 96-well black plates with clear bottom (Corning) in a final volume of 100 μL. The assay buffer was 100 mM HEPES, pH 7.5. Each experiment was performed in triplicate within the same experiment. Briefly, a fixed amount of MAO (0.25 μg for MAO-A and 0.5 μg for MA-B) was incubated on ice for 15 minutes in the reaction buffer, in the absence and/or in the presence of various concentrations of inhibitor (e.g., from 0 to 50 μM, depending on the inhibitor strength). Tranylcypromine (Biomol International) was used as a control for inhibition. After leaving the enzyme(s) interacting with the inhibitor, 60 to 90 μM of kynuramine was added to each reaction for MAO-B and MAO-A assay respectively, and the reaction was left for 1 hour at 37° C. in the dark. The oxidative deamination of the substrate was stopped by adding 50 μL (v/v) of NaOH 2N. The conversion of kynuramine to 4-hydroxyquinoline, was monitored by fluorescence (excitation at 320 nm, emission at 360 nm) using a microplate reader (Infinite 200, Tecan).
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 225.29, ALogP 2.87, HBA 2, HBD 2, PSA 46.25, QED 0.83
Compound (SMILES): CCn1c(-c2ccccc2)cc2cc(OC)ccc21
InChIKey: RSJOYCGGYODQLG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Displacement of [3H]-kainate from GluK2 receptor (unknown origin)
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 251.33, ALogP 4.34, HBA 2, HBD 0, PSA 14.16, QED 0.68
Compound (SMILES): CCn1c(-c2ccc(OC)cc2)c(C)c2ccccc21
InChIKey: MFCBXIIKFQDJPE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Displacement of [3H]-kainate from GluK2 receptor (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 265.36, ALogP 4.65, HBA 2, HBD 0, PSA 14.16, QED 0.67
Compound (SMILES): CCn1c(-c2ccccc2)c(C)c2cc(OC)ccc21
InChIKey: OJDZERFQNJCMAE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Displacement of [3H]-kainate from GluK2 receptor (unknown origin)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 265.36, ALogP 4.65, HBA 2, HBD 0, PSA 14.16, QED 0.67
Compound (SMILES): CC(=O)NCCSc1nc(N)nc(-c2c(Cl)cc3c4c(cccc24)COC3)n1
InChIKey: FTGUNOVUROWXFH-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human biotinylated N-terminal Hsp90alpha (9 to 236) by surface plasmon resonance assay
Measurement: Kd = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 415.91, ALogP 3.19, HBA 7, HBD 2, PSA 103.02, QED 0.49
Compound (SMILES): CS(=O)(=O)NCCSc1nc(N)nc(-c2c(Cl)cc3c4c(cccc24)COC3)n1
InChIKey: VHXXRRBKPQYFCA-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human biotinylated N-terminal Hsp90alpha (9 to 236) by surface plasmon resonance assay
Measurement: Kd = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 451.96, ALogP 2.6, HBA 8, HBD 2, PSA 120.09, QED 0.43
Compound (SMILES): NC(=O)NCCSc1nc(N)nc(-c2c(Cl)cc3c4c(cccc24)COC3)n1
InChIKey: UEKXHCLGSLQRLP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human biotinylated N-terminal Hsp90alpha (9 to 236) by surface plasmon resonance assay
Measurement: Kd = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 416.89, ALogP 2.72, HBA 7, HBD 3, PSA 129.04, QED 0.43
Compound (SMILES): CN(C)CCSc1nc(N)nc(-c2c(Cl)cc3c4c(cccc24)COC3)n1
InChIKey: ZKIQHTUACRVBHM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human biotinylated N-terminal Hsp90alpha (9 to 236) by surface plasmon resonance assay
Measurement: Kd = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 401.92, ALogP 3.61, HBA 7, HBD 1, PSA 77.16, QED 0.65
Compound (SMILES): Nc1nc(SCCO)nc(-c2c(Cl)cc3c4c(cccc24)COC3)n1
InChIKey: WAMXFJYWIXSXFZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human biotinylated N-terminal Hsp90alpha (9 to 236) by surface plasmon resonance assay
Measurement: Kd = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 374.85, ALogP 3.04, HBA 7, HBD 2, PSA 94.15, QED 0.68
Compound (SMILES): NC(=O)OCCSc1nc(N)nc(-c2c(Cl)cc3c4c(cccc24)COC3)n1
InChIKey: WCRCYESBYXYCRE-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human biotinylated N-terminal Hsp90alpha (9 to 236) by surface plasmon resonance assay
Measurement: Kd = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 417.88, ALogP 3.15, HBA 8, HBD 2, PSA 126.24, QED 0.48
Compound (SMILES): NC(=O)CCSc1nc(N)nc(-c2c(Cl)cc3c4c(cccc24)COC3)n1
InChIKey: AYIHRTIHCFRHKZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human biotinylated N-terminal Hsp90alpha (9 to 236) by surface plasmon resonance assay
Measurement: Kd = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 401.88, ALogP 2.93, HBA 7, HBD 2, PSA 117.01, QED 0.63
Compound (SMILES): CC(=O)N[C@@H](CSc1nc(N)nc(-c2c(Cl)cc3c4c(cccc24)COC3)n1)C(N)=O
InChIKey: SKAKRCAMRUSIAN-AWEZNQCLSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human biotinylated N-terminal Hsp90alpha (9 to 236) by surface plasmon resonance assay
Measurement: Kd = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 458.93, ALogP 2.04, HBA 8, HBD 3, PSA 146.11, QED 0.48
Compound (SMILES): CC(CSc1nc(N)nc(-c2c(Cl)cc3c4c(cccc24)COC3)n1)C(N)=O
InChIKey: HEFYNWAAMWOTTK-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human biotinylated N-terminal Hsp90alpha (9 to 236) by surface plasmon resonance assay
Measurement: Kd = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 415.91, ALogP 3.17, HBA 7, HBD 2, PSA 117.01, QED 0.61
Compound (SMILES): C[C@H](CSc1nc(N)nc(-c2c(Cl)cc3c4c(cccc24)COC3)n1)C(N)=O
InChIKey: HEFYNWAAMWOTTK-SECBINFHSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human biotinylated N-terminal Hsp90alpha (9 to 236) by surface plasmon resonance assay
Measurement: Kd = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 415.91, ALogP 3.17, HBA 7, HBD 2, PSA 117.01, QED 0.61
Compound (SMILES): CC(C)(CSc1nc(N)nc(-c2c(Cl)cc3c4c(cccc24)COC3)n1)C(N)=O
InChIKey: NOGUKCNZKGQVDB-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human biotinylated N-terminal Hsp90alpha (9 to 236) by surface plasmon resonance assay
Measurement: Kd = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 429.93, ALogP 3.56, HBA 7, HBD 2, PSA 117.01, QED 0.6
Compound (SMILES): Nc1nc(SC[C@@H]2CNC(=O)O2)nc(-c2c(Cl)cc3c4c(cccc24)COC3)n1
InChIKey: OFMJIEDRPRHPEX-NSHDSACASA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human biotinylated N-terminal Hsp90alpha (9 to 236) by surface plasmon resonance assay
Measurement: Kd = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 429.89, ALogP 3.16, HBA 8, HBD 2, PSA 112.25, QED 0.61
Compound (SMILES): Nc1nc(SC[C@H]2CNC(=O)O2)nc(-c2c(Cl)cc3c4c(cccc24)COC3)n1
InChIKey: OFMJIEDRPRHPEX-LLVKDONJSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human biotinylated N-terminal Hsp90alpha (9 to 236) by surface plasmon resonance assay
Measurement: Kd = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 429.89, ALogP 3.16, HBA 8, HBD 2, PSA 112.25, QED 0.61
Compound (SMILES): CNC(=O)CCSc1nc(N)nc(-c2c(Cl)cc3c4c(cccc24)COC3)n1
InChIKey: GBQOINKRGTVJRD-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human biotinylated N-terminal Hsp90alpha (9 to 236) by surface plasmon resonance assay
Measurement: Kd = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 415.91, ALogP 3.19, HBA 7, HBD 2, PSA 103.02, QED 0.62
Compound (SMILES): CN(C)C(=O)CCSc1nc(N)nc(-c2c(Cl)cc3c4c(cccc24)COC3)n1
InChIKey: ZFDZLOYWAOLZPP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human biotinylated N-terminal Hsp90alpha (9 to 236) by surface plasmon resonance assay
Measurement: Kd = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 429.93, ALogP 3.53, HBA 7, HBD 1, PSA 94.23, QED 0.62
Compound (SMILES): Nc1nc(SCCC(=O)NCCO)nc(-c2c(Cl)cc3c4c(cccc24)COC3)n1
InChIKey: ODDFBUIOMJTRET-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human biotinylated N-terminal Hsp90alpha (9 to 236) by surface plasmon resonance assay
Measurement: Kd = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 445.93, ALogP 2.55, HBA 8, HBD 3, PSA 123.25, QED 0.47
Compound (SMILES): NC(=O)CSc1nc(N)nc(-c2c(Cl)cc3c4c(cccc24)COC3)n1
InChIKey: GATYAFGBZCUVNH-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human biotinylated N-terminal Hsp90alpha (9 to 236) by surface plasmon resonance assay
Measurement: Kd = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 387.85, ALogP 2.54, HBA 7, HBD 2, PSA 117.01, QED 0.66
Compound (SMILES): NC(=O)CCCSc1nc(N)nc(-c2c(Cl)cc3c4c(cccc24)COC3)n1
InChIKey: VIGHQZSTZWNWFA-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human biotinylated N-terminal Hsp90alpha (9 to 236) by surface plasmon resonance assay
Measurement: Kd = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 415.91, ALogP 3.32, HBA 7, HBD 2, PSA 117.01, QED 0.47
Compound (SMILES): Cc1ccc(/C=C2\CNCC3=C2N=C2SC=C(c4ccccc4)N2C3c2ccc(C)cc2)cc1
InChIKey: KGZWOOTZJBDGCI-PCLIKHOPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using S-butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 461.63, ALogP 6.7, HBA 4, HBD 1, PSA 27.63, QED 0.47
Compound (SMILES): Clc1ccc(/C=C2\CNCC3=C2N=C2SC=C(c4ccccc4)N2C3c2ccc(Cl)cc2)cc1
InChIKey: ZEIFJJKBAHPYGV-KGENOOAVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using S-butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 502.47, ALogP 7.39, HBA 4, HBD 1, PSA 27.63, QED 0.4
Compound (SMILES): Fc1ccc(/C=C2\CNCC3=C2N=C2SC=C(c4ccccc4)N2C3c2ccc(F)cc2)cc1
InChIKey: OHNVVKMOCYXIGD-KGENOOAVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using S-butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 469.56, ALogP 6.36, HBA 4, HBD 1, PSA 27.63, QED 0.48
Compound (SMILES): Fc1ccc(C2=CSC3=NC4=C(CNC/C4=C\c4ccccc4)C(c4ccccc4)N23)cc1
InChIKey: YAFDVLXBQSRALV-PXLXIMEGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using S-butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 7910 nM (pChEMBL 5.099999904632568)
Descriptors: MW 451.57, ALogP 6.22, HBA 4, HBD 1, PSA 27.63, QED 0.51
Compound (SMILES): Fc1ccc(C2=CSC3=NC4=C(CNC/C4=C\c4ccccc4Cl)C(c4ccccc4Cl)N23)cc1
InChIKey: MEIKWAUCZKJDPF-CPNJWEJPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using S-butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 520.46, ALogP 7.53, HBA 4, HBD 1, PSA 27.63, QED 0.39
Compound (SMILES): COc1ccccc1/C=C1\CNCC2=C1N=C1SC=C(c3ccc(F)cc3)N1C2c1ccccc1OC
InChIKey: FVKWBAHPUAWUCW-RCCKNPSSSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using S-butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 8750 nM (pChEMBL 5.059999942779541)
Descriptors: MW 511.62, ALogP 6.24, HBA 6, HBD 1, PSA 46.09, QED 0.44
Compound (SMILES): Cc1ccc(/C=C2\CNCC3=C2N=C2SC=C(c4ccc(F)cc4)N2C3c2ccc(C)cc2)cc1
InChIKey: YFUMPZIUDXZOGA-BUVRLJJBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using S-butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 4910 nM (pChEMBL 5.309999942779541)
Descriptors: MW 479.62, ALogP 6.84, HBA 4, HBD 1, PSA 27.63, QED 0.45
Compound (SMILES): Fc1ccc(C2=CSC3=NC4=C(CNC/C4=C\c4ccc(Cl)cc4)C(c4ccc(Cl)cc4)N23)cc1
InChIKey: BRZGSSIWSSYQOZ-DEDYPNTBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using S-butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 520.46, ALogP 7.53, HBA 4, HBD 1, PSA 27.63, QED 0.39
Compound (SMILES): Fc1ccc(/C=C2\CNCC3=C2N=C2SC=C(c4ccc(F)cc4)N2C3c2ccc(F)cc2)cc1
InChIKey: AJCILFHONNNLGQ-DEDYPNTBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using S-butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 15770 nM (pChEMBL 4.800000190734863)
Descriptors: MW 487.55, ALogP 6.5, HBA 4, HBD 1, PSA 27.63, QED 0.46
Compound (SMILES): Clc1ccc(C2=CSC3=NC4=C(CNC/C4=C\c4ccccc4)C(c4ccccc4)N23)cc1
InChIKey: NTZLPLZBYOMXSP-PXLXIMEGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using S-butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 44340 nM (pChEMBL 4.349999904632568)
Descriptors: MW 468.03, ALogP 6.74, HBA 4, HBD 1, PSA 27.63, QED 0.46
Compound (SMILES): Clc1ccc(C2=CSC3=NC4=C(CNC/C4=C\c4ccccc4Cl)C(c4ccccc4Cl)N23)cc1
InChIKey: WCDYIAVPTZFADG-CPNJWEJPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using S-butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 7650 nM (pChEMBL 5.119999885559082)
Descriptors: MW 536.92, ALogP 8.05, HBA 4, HBD 1, PSA 27.63, QED 0.37
Compound (SMILES): COc1ccccc1/C=C1\CNCC2=C1N=C1SC=C(c3ccc(Cl)cc3)N1C2c1ccccc1OC
InChIKey: AVUVBKGKDCOGSY-RCCKNPSSSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using S-butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 29280 nM (pChEMBL 4.53000020980835)
Descriptors: MW 528.08, ALogP 6.76, HBA 6, HBD 1, PSA 46.09, QED 0.4
Compound (SMILES): Cc1ccc(/C=C2\CNCC3=C2N=C2SC=C(c4ccc(Cl)cc4)N2C3c2ccc(C)cc2)cc1
InChIKey: UTUXRMJRHAGSCT-BUVRLJJBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using S-butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 32560 nM (pChEMBL 4.489999771118164)
Descriptors: MW 496.08, ALogP 7.36, HBA 4, HBD 1, PSA 27.63, QED 0.41
Compound (SMILES): Clc1ccc(/C=C2\CNCC3=C2N=C2SC=C(c4ccc(Cl)cc4)N2C3c2ccc(Cl)cc2)cc1
InChIKey: LZGQSXPHQTXUGY-DEDYPNTBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using S-butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 27430 nM (pChEMBL 4.559999942779541)
Descriptors: MW 536.92, ALogP 8.05, HBA 4, HBD 1, PSA 27.63, QED 0.37
Compound (SMILES): Fc1ccc(/C=C2\CNCC3=C2N=C2SC=C(c4ccc(Cl)cc4)N2C3c2ccc(F)cc2)cc1
InChIKey: OHKCOQGAJDGEIC-DEDYPNTBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using S-butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 22240 nM (pChEMBL 4.650000095367432)
Descriptors: MW 504.01, ALogP 7.02, HBA 4, HBD 1, PSA 27.63, QED 0.42
Compound (SMILES): COc1ccc(C2=CSC3=NC4=C(CNC/C4=C\c4ccccc4)C(c4ccccc4)N23)cc1
InChIKey: LESNVGHCGIMYEU-XQNSMLJCSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using S-butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 10410 nM (pChEMBL 4.980000019073486)
Descriptors: MW 463.61, ALogP 6.09, HBA 5, HBD 1, PSA 36.86, QED 0.51
Compound (SMILES): COc1ccc(C2=CSC3=NC4=C(CNC/C4=C\c4ccccc4Cl)C(c4ccccc4Cl)N23)cc1
InChIKey: SXNBYFCNJKLKND-XSFVSMFZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using S-butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 12560 nM (pChEMBL 4.900000095367432)
Descriptors: MW 532.5, ALogP 7.4, HBA 5, HBD 1, PSA 36.86, QED 0.38
Compound (SMILES): COc1ccc(C2=CSC3=NC4=C(CNC/C4=C\c4ccccc4OC)C(c4ccccc4OC)N23)cc1
InChIKey: FPOSITSESXWBAH-CJLVFECKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using S-butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 18560 nM (pChEMBL 4.730000019073486)
Descriptors: MW 523.66, ALogP 6.11, HBA 7, HBD 1, PSA 55.32, QED 0.42
Compound (SMILES): COc1ccc(C2=CSC3=NC4=C(CNC/C4=C\c4ccc(C)cc4)C(c4ccc(C)cc4)N23)cc1
InChIKey: CTVNTPIFRHFOFR-PCLIKHOPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using S-butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 10480 nM (pChEMBL 4.980000019073486)
Descriptors: MW 491.66, ALogP 6.71, HBA 5, HBD 1, PSA 36.86, QED 0.44
Compound (SMILES): COc1ccc(C2=CSC3=NC4=C(CNC/C4=C\c4ccc(Cl)cc4)C(c4ccc(Cl)cc4)N23)cc1
InChIKey: BJTJWSNHVLJIJI-KGENOOAVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using S-butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 12790 nM (pChEMBL 4.889999866485596)
Descriptors: MW 532.5, ALogP 7.4, HBA 5, HBD 1, PSA 36.86, QED 0.38
Compound (SMILES): COc1ccc(C2=CSC3=NC4=C(CNC/C4=C\c4ccc(F)cc4)C(c4ccc(F)cc4)N23)cc1
InChIKey: KBZWOXRTKNUZMO-KGENOOAVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using S-butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 26550 nM (pChEMBL 4.579999923706055)
Descriptors: MW 499.59, ALogP 6.37, HBA 5, HBD 1, PSA 36.86, QED 0.45
Compound (SMILES): Cl.NC1CC1c1ccc(NC(=O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
InChIKey: VYVWOUFCKCMSIG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in Pichia pastoris incubated for 15 mins prior to substrate addition measured after 30 mins by luminescence assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 429.52, ALogP 3.98, HBA 4, HBD 3, PSA 93.45, QED 0.5
Compound (SMILES): NC1CC1c1ccc(OCCCC(=O)NCc2ccccc2)cc1
InChIKey: FOCFCEFLGCXBFK-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using dimethylated H3K4 peptide as substrate after 1 hr
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 324.42, ALogP 2.98, HBA 3, HBD 2, PSA 64.35, QED 0.73
Compound (SMILES): NC1CC1c1ccc(OCCC(NC(=O)c2ccc(O)cc2)C(=O)Nc2ccccc2)cc1
InChIKey: MZQZUCSIMIFCIC-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using dimethylated H3K4 peptide as substrate after 1 hr
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 445.52, ALogP 3.41, HBA 5, HBD 4, PSA 113.68, QED 0.4
Compound (SMILES): C1=Nc2ccccc2C1CN[C@@H]1C[C@H]1c1ccccc1
InChIKey: OPYHBYZPIGUUJT-RNYWFIABSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using dimethylated H3K4 peptide as substrate after 1 hr
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 262.36, ALogP 3.63, HBA 2, HBD 1, PSA 24.39, QED 0.89
Compound (SMILES): COc1cccc(-c2ccc([C@@H]3C[C@H]3NCC(=O)N3CCN(C)CC3)cc2)c1
InChIKey: MSZMRGOZLUCVDL-FCHUYYIVSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using dimethylated H3K4 peptide as substrate after 1 hr
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 379.5, ALogP 2.58, HBA 4, HBD 1, PSA 44.81, QED 0.84
Compound (SMILES): N[C@H]1C[C@@H]1c1ccc(Oc2ccccc2)cc1
InChIKey: MAEDXKFUTVUYEH-CABCVRRESA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using dimethylated H3K4 peptide as substrate after 1 hr
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 225.29, ALogP 3.29, HBA 2, HBD 1, PSA 35.25, QED 0.87
Compound (SMILES): CCNCCCNC/C=C\CNCCCNCC.Cl
InChIKey: VPYLLPVLWBWBLG-YSMBQZINSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 expressed in Escherichia coli BL21(DE3) using H3K4me2 as substrate by chemiluminescence assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 256.44, ALogP 0.72, HBA 4, HBD 4, PSA 48.12, QED 0.27
Compound (SMILES): COC(=O)c1cc(CN2CCN(C(=N)N)CC2)cc(C(=O)N2CCN(C(=O)c3ccc(C=N)cc3)CC2)c1
InChIKey: BQPWJIJLRYJROA-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of GST-tagged human recombinant LSD1 using dimethylated H3K4 peptide as substrate by mass spectrometric analysis
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 519.61, ALogP 1.08, HBA 7, HBD 3, PSA 147.12, QED 0.29
Compound (SMILES): O=C(N/N=C/c1cc(Cl)ccc1O)c1ccc(O)cc1
InChIKey: YEGJSEASBVRYIO-LZYBPNLTSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using dimethyl K4 peptide as substrate assessed as resorufin level by spectrophotometric analysis
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 290.71, ALogP 2.52, HBA 4, HBD 3, PSA 81.92, QED 0.6
Compound (SMILES): C/C(=N\NC(=O)c1ccc(O)cc1)c1ccccc1O
InChIKey: LVGDDYSLMCRYJE-MHWRWJLKSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using dimethyl K4 peptide as substrate assessed as resorufin level by spectrophotometric analysis
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 270.29, ALogP 2.25, HBA 4, HBD 3, PSA 81.92, QED 0.59
Compound (SMILES): O=C(N/N=C/c1ccccc1O)c1ccc(Br)cc1
InChIKey: FSJACRPWMBPHIT-CXUHLZMHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using dimethyl K4 peptide as substrate assessed as resorufin level by spectrophotometric analysis
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 319.16, ALogP 2.92, HBA 3, HBD 2, PSA 61.69, QED 0.67
Compound (SMILES): O=C(N/N=C/c1ccccc1O)c1cccc(Cl)c1
InChIKey: VGFRGRIZCNPEQC-CXUHLZMHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using dimethyl K4 peptide as substrate assessed as resorufin level by spectrophotometric analysis
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 274.71, ALogP 2.81, HBA 3, HBD 2, PSA 61.69, QED 0.67
Compound (SMILES): C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1O
InChIKey: HYGZPIKIHDAPKR-XSFVSMFZSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using dimethyl K4 peptide as substrate assessed as resorufin level by spectrophotometric analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 403.46, ALogP 1.57, HBA 6, HBD 2, PSA 108.3, QED 0.58
Compound (SMILES): C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1cccc2ccccc12
InChIKey: SEKZMOASRJQFTL-JJIBRWJFSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using dimethyl K4 peptide as substrate assessed as resorufin level by spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.52, ALogP 3.01, HBA 5, HBD 1, PSA 88.07, QED 0.49
Compound (SMILES): CCCCOC(=O)Cc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: NXGVBKIUPUWPHV-IAGOWNOFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor expressed in HEK293 cell membranes by scintillation counting analysis
Measurement: Ki = 51.5 nM (pChEMBL 7.289999961853027)
Descriptors: MW 358.48, ALogP 4.89, HBA 4, HBD 1, PSA 55.76, QED 0.46
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(CC(=O)O)cc1OC2(C)C
InChIKey: OJEXEXIMQPBJQS-CHWSQXEVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: All the cannabinoids discussed in this invention are tested for their ability to bind to CB1 and CB2 receptors using membranes from rat brain or HEK293 cells expressing either mCB2 or hCB2, respectively via competition-equilibrium binding using [3H]CP-55,940. Results are analyzed using nonlinear regression to determine ligand IC50 (Prism by GraphPad Software, Inc.).
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 302.37, ALogP 3.63, HBA 3, HBD 2, PSA 66.76, QED 0.82
Compound (SMILES): CCCCOC(=O)[C@H](C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: MHMJQCHCBPEFEA-KBAYOESNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cell membranes by scintillation counting analysis
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 372.51, ALogP 5.45, HBA 4, HBD 1, PSA 55.76, QED 0.42
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc([C@@H](C)C(=O)O)cc1OC2(C)C
InChIKey: IXXUYALAMLKSKC-MRVWCRGKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: All the cannabinoids discussed in this invention are tested for their ability to bind to CB1 and CB2 receptors using membranes from rat brain or HEK293 cells expressing either mCB2 or hCB2, respectively via competition-equilibrium binding using [3H]CP-55,940. Results are analyzed using nonlinear regression to determine ligand IC50 (Prism by GraphPad Software, Inc.).
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 316.4, ALogP 4.19, HBA 3, HBD 2, PSA 66.76, QED 0.8
Compound (SMILES): CCCCOC(=O)[C@@H](C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: MHMJQCHCBPEFEA-CGTJXYLNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding Assay: All the cannabinoids discussed in this invention are tested for their ability to bind to CB1 and CB2 receptors using membranes from rat brain or HEK293 cells expressing either mCB2 or hCB2, respectively via competition-equilibrium binding using [3H]CP-55,940. Results are analyzed using nonlinear regression to determine ligand IC50 (Prism by GraphPad Software, Inc.).
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 372.51, ALogP 5.45, HBA 4, HBD 1, PSA 55.76, QED 0.42
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc([C@H](C)C(=O)O)cc1OC2(C)C
InChIKey: IXXUYALAMLKSKC-IACUBPJLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cell membranes by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 316.4, ALogP 4.19, HBA 3, HBD 2, PSA 66.76, QED 0.8
Compound (SMILES): CCCCOC(=O)C(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: BCRQALSSNMYCDD-QZTJIDSGSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at CB1 receptor in rat brain membranes assessed as reduction in forskolin-stimulated cAMP level measured from 3 data points after 30 mins
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 386.53, ALogP 5.62, HBA 4, HBD 1, PSA 55.76, QED 0.41
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)C(=O)O)cc1OC2(C)C
InChIKey: CFBWMYNYLABPKP-ZIAGYGMSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: All the cannabinoids discussed in this invention are tested for their ability to bind to CB1 and CB2 receptors using membranes from rat brain or HEK293 cells expressing either mCB2 or hCB2, respectively via competition-equilibrium binding using [3H]CP-55,940. Results are analyzed using nonlinear regression to determine ligand IC50 (Prism by GraphPad Software, Inc.).
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 330.42, ALogP 4.37, HBA 3, HBD 2, PSA 66.76, QED 0.79
Compound (SMILES): CCCCOC(=O)C1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)CCC1
InChIKey: COSYJOFWOYTJSX-RTBURBONSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at CB1 receptor in rat brain membranes assessed as reduction in forskolin-stimulated cAMP level measured from 3 data points after 30 mins
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 398.54, ALogP 5.77, HBA 4, HBD 1, PSA 55.76, QED 0.39
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C3(C(=O)O)CCC3)cc1OC2(C)C
InChIKey: UDMHGQZXMOMNSY-HUUCEWRRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cell membranes by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 342.44, ALogP 4.51, HBA 3, HBD 2, PSA 66.76, QED 0.78
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)Nc2ccc(S(N)(=O)=O)cc2)c(SCc2ccccc2)cc1Cl
InChIKey: CZKDNTPLZYTQGN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 cytosolic isoform after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 525.08, ALogP 3.91, HBA 6, HBD 4, PSA 142.21, QED 0.21
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)Nc2cccc(S(N)(=O)=O)c2)c(SCc2ccccc2)cc1Cl
InChIKey: XPSLXZPIPWWCQN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 cytosolic isoform after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 525.08, ALogP 3.91, HBA 6, HBD 4, PSA 142.21, QED 0.21
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)Nc2ccccc2S(N)(=O)=O)c(SCc2ccccc2)cc1Cl
InChIKey: VNDPGJWCVUNFCR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 cytosolic isoform after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 525.08, ALogP 3.91, HBA 6, HBD 4, PSA 142.21, QED 0.21
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)NNc2ccc(S(N)(=O)=O)cc2)c(SCc2ccccc2)cc1Cl
InChIKey: QANRIZWZZMHDLU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 cytosolic isoform after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 540.09, ALogP 3.42, HBA 7, HBD 5, PSA 154.24, QED 0.13
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)NCc2ccc(S(N)(=O)=O)cc2)c(SCc2ccccc2)cc1Cl
InChIKey: HUBIZXSTLYFAFJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 cytosolic isoform after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 539.1, ALogP 3.59, HBA 6, HBD 4, PSA 142.21, QED 0.2
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)Nc2nnc(S(N)(=O)=O)s2)c(SCc2ccccc2)cc1Cl
InChIKey: YTXHNJAKXLLACY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 cytosolic isoform after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 533.08, ALogP 2.76, HBA 9, HBD 4, PSA 167.99, QED 0.2
Compound (SMILES): CS(=O)(=O)c1ccc(N2CCN(C(=O)C(c3ccc(C#N)cc3)c3cccnc3)CC2)cc1
InChIKey: DOTQGOWEPGZREI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as 6beta-hydroxylation of testosterone
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 460.56, ALogP 2.84, HBA 6, HBD 0, PSA 94.37, QED 0.58
Compound (SMILES): FC(F)(F)c1ccc(N(c2cccnc2)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1
InChIKey: XCJMUIWIEQFAQX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: DNDI: CYP Inhibition
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 466.43, ALogP 6.32, HBA 4, HBD 0, PSA 32.26, QED 0.42
Compound (SMILES): O=C(C(c1ccc(Cl)cc1)c1cccnc1)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIKey: OJFZYAQGMWSUID-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 459.9, ALogP 5.23, HBA 3, HBD 0, PSA 36.44, QED 0.54
Compound (SMILES): Cc1nc(NC(=O)c2ccccc2)sc1C(=O)Nc1ccccc1
InChIKey: VUPOVEVEJLSSRH-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse liver microsomes
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 337.4, ALogP 3.96, HBA 4, HBD 2, PSA 71.09, QED 0.76
Compound (SMILES): Cc1nc(-n2ccc(-c3ccccc3)cc2=O)sc1C(=O)NCc1ccccc1
InChIKey: CTBMGYGHXFJGEB-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using radiolabeled stearic acid as substrate
Measurement: IC50 = 2578 nM (pChEMBL 5.590000152587891)
Descriptors: MW 401.49, ALogP 4.2, HBA 5, HBD 1, PSA 63.99, QED 0.55
Compound (SMILES): Cc1nc(-n2ccc(OCc3ccccc3)cc2=O)sc1C(=O)NCc1ccccc1
InChIKey: DIPVPFWFBPWNMR-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using radiolabeled stearic acid as substrate
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 431.52, ALogP 4.11, HBA 6, HBD 1, PSA 73.22, QED 0.48
Compound (SMILES): Cc1nc(-n2ccc(CCc3ccccc3)cc2=O)sc1C(=O)NCc1ccccc1
InChIKey: GSPSPIYEHKAXTG-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using radiolabeled stearic acid as substrate
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 429.55, ALogP 4.32, HBA 5, HBD 1, PSA 63.99, QED 0.48
Compound (SMILES): COc1ccn(-c2nc(C)c(C(=O)NCc3ccccc3)s2)c(=O)c1
InChIKey: QNEITNWZOMGSRC-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse liver microsomes
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 355.42, ALogP 2.54, HBA 6, HBD 1, PSA 73.22, QED 0.76
Compound (SMILES): Cc1nc(-n2ccc(OCCC3CC3)cc2=O)sc1C(=O)NCc1ccccc1
InChIKey: HFVOEUOCDIYZFY-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse liver microsomes
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 409.51, ALogP 3.71, HBA 6, HBD 1, PSA 73.22, QED 0.62
Compound (SMILES): Cc1nc(-n2ccc(OCC3CCCO3)cc2=O)sc1C(=O)NCc1ccccc1
InChIKey: ADEUYAXXUHPWMD-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using radiolabeled stearic acid as substrate
Measurement: IC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 425.51, ALogP 3.09, HBA 7, HBD 1, PSA 82.45, QED 0.63
Compound (SMILES): Cc1nc(-n2ccc(OCc3cscn3)cc2=O)sc1C(=O)NCc1ccccc1
InChIKey: FYZZFGYHRGTQFW-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using radiolabeled stearic acid as substrate
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 438.53, ALogP 3.57, HBA 8, HBD 1, PSA 86.11, QED 0.48
Compound (SMILES): Cc1nc(-n2ccc(C(F)(F)F)cc2=O)sc1C(=O)NCc1ccccc1
InChIKey: KFNLQPPLNYTFSC-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using radiolabeled stearic acid as substrate
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 393.39, ALogP 3.55, HBA 5, HBD 1, PSA 63.99, QED 0.74
Compound (SMILES): Cc1ccn(-c2nc(C)c(C(=O)NCc3ccccc3)s2)c(=O)c1
InChIKey: DZQSFRXJJGQWBU-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using radiolabeled stearic acid as substrate
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 339.42, ALogP 2.84, HBA 5, HBD 1, PSA 63.99, QED 0.79
Compound (SMILES): Cc1nc(-n2ccc(C3CC3)cc2=O)sc1C(=O)NCc1ccccc1
InChIKey: HRSBVCJITWRGQF-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using radiolabeled stearic acid as substrate
Measurement: IC50 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 365.46, ALogP 3.41, HBA 5, HBD 1, PSA 63.99, QED 0.75
Compound (SMILES): Cc1nc(-n2ccccc2=O)sc1C(=O)NCc1ccccc1
InChIKey: BKFXBZYLQGXCNC-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using radiolabeled stearic acid as substrate
Measurement: IC50 = 2536 nM (pChEMBL 5.599999904632568)
Descriptors: MW 325.39, ALogP 2.53, HBA 5, HBD 1, PSA 63.99, QED 0.8
Compound (SMILES): Cc1nc(-n2ccc(OCc3ccccn3)cc2=O)sc1C(=O)NCc1ccccc1
InChIKey: ZIKYKWVGPPTCGJ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse liver microsomes
Measurement: IC50 = 1235 nM (pChEMBL 5.909999847412109)
Descriptors: MW 432.51, ALogP 3.51, HBA 7, HBD 1, PSA 86.11, QED 0.48
Compound (SMILES): Cc1nc(-n2ccc(OCc3cccnc3)cc2=O)sc1C(=O)NCc1ccccc1
InChIKey: DAXSQMJNKZOCDV-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse liver microsomes
Measurement: IC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 432.51, ALogP 3.51, HBA 7, HBD 1, PSA 86.11, QED 0.48
Compound (SMILES): Cc1nc(-n2ccc(O)cc2=O)sc1C(=O)NCc1ccccc1
InChIKey: FZWTUTSNVNMLPN-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using radiolabeled stearic acid as substrate
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 341.39, ALogP 2.24, HBA 6, HBD 2, PSA 84.22, QED 0.76
Compound (SMILES): Cc1nc(-n2ccc(NCc3ccccc3)cc2=O)sc1C(=O)NCc1ccccc1
InChIKey: RSAQITDTCKNOQH-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse liver microsomes
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 430.53, ALogP 4.14, HBA 6, HBD 2, PSA 76.02, QED 0.46
Compound (SMILES): Cc1nc(-n2ccc(NC(=O)c3ccccc3)cc2=O)sc1C(=O)NCc1ccccc1
InChIKey: HQBAPTGULWUDNR-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.52, ALogP 3.78, HBA 6, HBD 2, PSA 93.09, QED 0.47
Compound (SMILES): Cc1nc(-n2ccc(N)cc2=O)sc1C(=O)NCc1ccccc1
InChIKey: FTEMUXGUUVKJNQ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse liver microsomes
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 340.41, ALogP 2.11, HBA 6, HBD 2, PSA 90.01, QED 0.76