lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(/C=C2\CCC/C(=C\c3ccc(O)c(O)c3)C2=O)cc(OC)c1
InChIKey: NXLXNLATMMPUNC-GONBZBRSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Time-Resolved Fluorescence Assay: The kinase activity of EGFR was detected according to time-resolved fluorescence detection technology to evaluate automatic phosphorylation levels. The test compound was dissolved in 100% DMSO, diluted with 25 mM HEPES (pH=7.4) to the desired concentration, added into each well with 10 μL of the test compounds and 10 μL solution containing 5 ng EGFR, then cultured for 10 min at room temperature using the recombinase diluted by 100 mM HEPES with a dilution ratio of 1:80, subsequently added with 10 μL solution containing 20 mM HEPES, 2 mM MnCl2, 100 μM Na3VO4, 1 mM DTT buffer, and 20 μL of 0.1 mM ATP and 50 mM MgCl2 and cultured for 1 h. The positive group in each plate was added with ATP-MgCl2 enzyme, the negative control group without adding with ATP-MgCl2 enzyme, the liquid was sucked out completely after cultured for 1 h, and each well was washed with buffer for three times. The wells were added with 75 μL anti-phosphorylated tyrosine antibody containing 400 ng europium labeling and cultured 1 h, washed, then added with enhancing solution. At the excitation wavelength 340 nm and the emission wavelength 615 nm, the fluorescence intensities were detected by using Victor type 2 time-resolved luminoscope, wherein the inhibitory rate of the compound on automatic phosphorylation: the inhibitory rate of autophosphorylation=100%−[(negative control)/(positive control−negative control)].
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 366.41, ALogP 4.34, HBA 5, HBD 2, PSA 75.99, QED 0.62
Compound (SMILES): COc1cc(/C=C2\CCC/C(=C\c3cc(OC)cc(OC)c3)C2=O)cc(OC)c1
InChIKey: LCTMHSXNDBNPAF-GCBPPVMSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR cytoplasmic domain (amino acids 645 to 1186) (unknown origin) expressed in Sf9 cells assessed as reduction in enzyme autophosphorylation by DELFIA time resolved fluorometry
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 394.47, ALogP 4.94, HBA 5, HBD 0, PSA 53.99, QED 0.65
Compound (SMILES): COc1cc(/C=C2\CCC/C(=C\c3ccc(S(C)(=O)=O)cc3)C2=O)cc(OC)c1
InChIKey: KCKFFUAUNCDZHZ-GDAWTGGTSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) assessed as reduction in uric acid formation preincubated for 5 mins followed by addition of xanthine substrate measured every minute up to 8 mins
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 412.51, ALogP 4.33, HBA 5, HBD 0, PSA 69.67, QED 0.68
Compound (SMILES): CN1CCN(CCNC(=O)c2ccc3c(c2)C(=O)c2ccc(Nc4ccc(F)cc4F)cc2CC3)CC1
InChIKey: AIMSBLZESDKMLB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase (unknown origin) by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 504.58, ALogP 4.02, HBA 5, HBD 2, PSA 64.68, QED 0.53
Compound (SMILES): CN1CCN(CCCNC(=O)c2ccc3c(c2)C(=O)c2ccc(Nc4ccc(F)cc4F)cc2CC3)CC1
InChIKey: CSVJAHBRJPAYIS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase (unknown origin) by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 518.61, ALogP 4.41, HBA 5, HBD 2, PSA 64.68, QED 0.45
Compound (SMILES): CCOC(=O)CNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: LWIISLUWKVIQGN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase (unknown origin) by ELISA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 464.47, ALogP 4.33, HBA 5, HBD 2, PSA 84.5, QED 0.53
Compound (SMILES): COC(=O)CC[C@H](NC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2)C(=O)OC
InChIKey: STTSHEDSPVREJI-VWLOTQADSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase (unknown origin) by ELISA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 536.53, ALogP 4.26, HBA 7, HBD 2, PSA 110.8, QED 0.41
Compound (SMILES): CNC(=O)CC[C@H](NC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2)C(=O)NC
InChIKey: HLRFVWBIXRJVHC-VWLOTQADSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase (unknown origin) by ELISA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 534.56, ALogP 3.41, HBA 5, HBD 4, PSA 116.4, QED 0.35
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: HRDCESMLBZWBIA-SANMLTNESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase (unknown origin) by ELISA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 506.55, ALogP 5.36, HBA 5, HBD 2, PSA 84.5, QED 0.42
Compound (SMILES): COC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: NNBDNXDPELULMX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase (unknown origin) by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 393.39, ALogP 4.82, HBA 4, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): CCOC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: AVVWWKQXUYIACL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase (unknown origin) by ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 407.42, ALogP 5.21, HBA 4, HBD 1, PSA 55.4, QED 0.6
Compound (SMILES): CCCOC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: CSTIEFKDZNWZME-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase (unknown origin) by ELISA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 421.44, ALogP 5.6, HBA 4, HBD 1, PSA 55.4, QED 0.54
Compound (SMILES): CC(=O)Oc1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: WKGJZJJNZUPMAV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase (unknown origin) by ELISA
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 393.39, ALogP 4.96, HBA 4, HBD 1, PSA 55.4, QED 0.5
Compound (SMILES): O=C(OCCO)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: FJFRBMVKHFUJHL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase (unknown origin) by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 423.42, ALogP 4.19, HBA 5, HBD 2, PSA 75.63, QED 0.6
Compound (SMILES): O=C(OCCN1CCOCC1)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: MMYSIIRSPASJEJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase (unknown origin) by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 492.52, ALogP 4.53, HBA 6, HBD 1, PSA 67.87, QED 0.51
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)c(NC(=O)c4ccccc4)c3)cc1CC2
InChIKey: JWZSSEWMVYKYKW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase (unknown origin) by ELISA
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 592.67, ALogP 5.21, HBA 6, HBD 3, PSA 99.77, QED 0.26
Compound (SMILES): O=C(Nc1cc(Nc2ccc3c(c2)CCc2ccccc2C3=O)c(F)cc1F)c1ccccc1
InChIKey: IIJQPRIMJBUHFD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase (unknown origin) by ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 454.48, ALogP 6.29, HBA 3, HBD 2, PSA 58.2, QED 0.38
Compound (SMILES): O=C(CNc1nccc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@](O)(c3cncs3)CC2)C1
InChIKey: NFRZZRGASVENJS-RXAXNXDRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against human CCR2 in human THP1 cells using [I125]MCP-1 by scintillation counting
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 505.57, ALogP 3.75, HBA 7, HBD 3, PSA 90.38, QED 0.47
Compound (SMILES): O=C(CNc1nccc2ncc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@](O)(c3cncs3)CC2)C1
InChIKey: SMYCACLLALUJTH-CIEDQVTBSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against human CCR2 in human THP1 cells using [I125]MCP-1 by scintillation counting
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 506.55, ALogP 3.15, HBA 8, HBD 3, PSA 103.27, QED 0.47
Compound (SMILES): CCO[C@@H]1C[C@@H]2CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCC(F)(F)CC3)[C@H](C(=O)N[C@@H]3CCOc4ccccc43)CN2C1
InChIKey: WQLHYSFOEZZZDD-QAPMSZJWSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of human recombinant N-terminal His-tagged XIAP protein BIR3 domain (252 to 356 amino acid residues) using biotinylated-Smac as substrate after overnight incubation by HTRF assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 605.73, ALogP 2.23, HBA 7, HBD 3, PSA 112.24, QED 0.4
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2c(C)c(C)sc21
InChIKey: AFIXFFULGZXNJF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in CHO cell membranes after 60 mins by scintillation counting analysis
Measurement: Ki = 3.27 nM (pChEMBL 8.479999542236328)
Descriptors: MW 426.63, ALogP 5.57, HBA 4, HBD 1, PSA 51.1, QED 0.61
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2ncnc12
InChIKey: RGXIGVIQTHRPTP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in CHO cell membranes after 60 mins by scintillation counting analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 383.5, ALogP 2.78, HBA 6, HBD 1, PSA 81.29, QED 0.78
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(-c3ccccc3)nc12
InChIKey: XWPJLGDKHKMXNQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 459.59, ALogP 4.45, HBA 6, HBD 1, PSA 81.29, QED 0.53
Compound (SMILES): CCCCCn1cc(C(=O)Nc2ccccc2)c(=O)c2c(C)nn(C)c21
InChIKey: VRJHLQCRQKFOQK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in CHO cell membranes after 60 mins by scintillation counting analysis
Measurement: Ki = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 352.44, ALogP 3.49, HBA 5, HBD 1, PSA 68.92, QED 0.69
Compound (SMILES): CCCCCn1cc(C(=O)Nc2ccc(OC)cc2)c(=O)c2c(C)nn(C)c21
InChIKey: AIAGUSOMSQCWDK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 382.46, ALogP 3.49, HBA 6, HBD 1, PSA 78.15, QED 0.63
Compound (SMILES): CCCCCn1cc(C(=O)Nc2ccc(F)cc2)c(=O)c2c(C)nn(C)c21
InChIKey: LQIDSALQLDMRCB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 370.43, ALogP 3.63, HBA 5, HBD 1, PSA 68.92, QED 0.67
Compound (SMILES): CCCCCn1cc(C(=O)NCc2ccccc2)c(=O)c2c(C)nn(C)c21
InChIKey: XKFBHGPWMSXLFC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 366.47, ALogP 3.16, HBA 5, HBD 1, PSA 68.92, QED 0.65
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)c2c(CC)nn(C)c21
InChIKey: SFIYKAOEKVQMFE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in CHO cell membranes after 60 mins by scintillation counting analysis
Measurement: Ki = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 372.51, ALogP 3.55, HBA 5, HBD 1, PSA 68.92, QED 0.76
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2c(CC)nn(C)c21
InChIKey: JGBRLAUJLHTDKZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in CHO cell membranes after 60 mins by scintillation counting analysis
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 424.59, ALogP 4.19, HBA 5, HBD 1, PSA 68.92, QED 0.68
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)c2c(C(C)(C)C)nn(C)c21
InChIKey: LHMQBWFULYGLMM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 400.57, ALogP 4.29, HBA 5, HBD 1, PSA 68.92, QED 0.74
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2c(C(C)(C)C)nn(C)c21
InChIKey: HVARCGCHTAQUHJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in CHO cell membranes after 60 mins by scintillation counting analysis
Measurement: Ki = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 452.64, ALogP 4.92, HBA 5, HBD 1, PSA 68.92, QED 0.63
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)c2cnn(C)c21
InChIKey: JLRWXZDRAZQWDA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in CHO cell membranes after 60 mins by scintillation counting analysis
Measurement: Ki = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 344.46, ALogP 2.99, HBA 5, HBD 1, PSA 68.92, QED 0.82
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)c2cnn(C)c21
InChIKey: MNNZEZWGQJQHEV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in CHO cell membranes after 60 mins by scintillation counting analysis
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 358.49, ALogP 3.38, HBA 5, HBD 1, PSA 68.92, QED 0.64
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cnn(C)c21
InChIKey: PUUYIGONXWIUKO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in CHO cell membranes after 60 mins by scintillation counting analysis
Measurement: Ki = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 396.54, ALogP 3.62, HBA 5, HBD 1, PSA 68.92, QED 0.76
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)c2c(-c3ccccc3)nn(C)c21
InChIKey: WVICZDPAZBDYEW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 420.56, ALogP 4.65, HBA 5, HBD 1, PSA 68.92, QED 0.57
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)c2c(-c3ccccc3)nn(C)c21
InChIKey: YSCQWHZQNIOJFL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 434.58, ALogP 5.04, HBA 5, HBD 1, PSA 68.92, QED 0.42
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)c2c(-c3ccc(Cl)cc3)nn(C)c21
InChIKey: BWAUZVRXILHVNY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 455, ALogP 5.31, HBA 5, HBD 1, PSA 68.92, QED 0.49
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)c2c(-c3ccc(Cl)cc3)nn(C)c21
InChIKey: ARVFXAYGEHUEPX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 469.03, ALogP 5.7, HBA 5, HBD 1, PSA 68.92, QED 0.36
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)c2c(C)noc21
InChIKey: BMNUQAZPOQDTNO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in CHO cell membranes after 60 mins by scintillation counting analysis
Measurement: Ki = 8.74 nM (pChEMBL 8.0600004196167)
Descriptors: MW 345.44, ALogP 3.55, HBA 5, HBD 1, PSA 77.13, QED 0.81
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)c2c(C)noc21
InChIKey: KSNNTOPCPZZHSP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in CHO cell membranes after 60 mins by scintillation counting analysis
Measurement: Ki = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 359.47, ALogP 3.94, HBA 5, HBD 1, PSA 77.13, QED 0.63
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2c(C)noc21
InChIKey: BBFSXGGHVLOEMF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in CHO cell membranes after 60 mins by scintillation counting analysis
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 397.52, ALogP 4.19, HBA 5, HBD 1, PSA 77.13, QED 0.74
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)c2c(C)csc21
InChIKey: FZAWWBUFWDNIHB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in CHO cell membranes after 60 mins by scintillation counting analysis
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 360.52, ALogP 4.62, HBA 4, HBD 1, PSA 51.1, QED 0.76
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)c2c(C)csc21
InChIKey: OZBJFLMZWUDPCT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in CHO cell membranes after 60 mins by scintillation counting analysis
Measurement: Ki = 6.95 nM (pChEMBL 8.15999984741211)
Descriptors: MW 374.55, ALogP 5.01, HBA 4, HBD 1, PSA 51.1, QED 0.57
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2c(C)csc21
InChIKey: HRLKLBHUUARAHR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in CHO cell membranes after 60 mins by scintillation counting analysis
Measurement: Ki = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 412.6, ALogP 5.26, HBA 4, HBD 1, PSA 51.1, QED 0.66
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)c2c(C)nn(C)c21
InChIKey: QWWIQCNBCCSETJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in CHO cell membranes after 60 mins by scintillation counting analysis
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 358.49, ALogP 3.3, HBA 5, HBD 1, PSA 68.92, QED 0.81
Compound (SMILES): CCCCn1cc(C(=O)NC2CCCCC2)c(=O)c2c(C)nn(C)c21
InChIKey: CCRVBVOPXQWFCB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in CHO cell membranes after 60 mins by scintillation counting analysis
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 344.46, ALogP 2.91, HBA 5, HBD 1, PSA 68.92, QED 0.91
Compound (SMILES): CCCn1cc(C(=O)NC2CCCCC2)c(=O)c2c(C)nn(C)c21
InChIKey: ODPUKHOCHODROO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 758 nM (pChEMBL 6.119999885559082)
Descriptors: MW 330.43, ALogP 2.52, HBA 5, HBD 1, PSA 68.92, QED 0.94
Compound (SMILES): C=CCn1cc(C(=O)NC2CCCCC2)c(=O)c2c(C)nn(C)c21
InChIKey: XDQKZKVOUNRTNF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in CHO cell membranes after 60 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 328.42, ALogP 2.29, HBA 5, HBD 1, PSA 68.92, QED 0.88
Compound (SMILES): CCOCCn1cc(C(=O)NC2CCCCC2)c(=O)c2c(C)nn(C)c21
InChIKey: CFPCMFLPKKZGMJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 360.46, ALogP 2.14, HBA 6, HBD 1, PSA 78.15, QED 0.8
Compound (SMILES): Cc1nn(C)c2c1c(=O)c(C(=O)NC1CCCCC1)cn2CCCCC#N
InChIKey: PERSDNDAZVUCRW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 369.47, ALogP 2.8, HBA 6, HBD 1, PSA 92.71, QED 0.79
Compound (SMILES): CCCCCCn1cc(C(=O)NC2CCCCC2)c(=O)c2c(C)nn(C)c21
InChIKey: XRDHVWZYNOSNQZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in CHO cell membranes after 60 mins by scintillation counting analysis
Measurement: Ki = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 372.51, ALogP 3.69, HBA 5, HBD 1, PSA 68.92, QED 0.75
Compound (SMILES): Cc1nn(C)c2c1c(=O)c(C(=O)NC1CCCCC1)cn2Cc1ccccc1
InChIKey: JYEFPJKEFHNPMZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in CHO cell membranes after 60 mins by scintillation counting analysis
Measurement: Ki = 956 nM (pChEMBL 6.019999980926514)
Descriptors: MW 378.48, ALogP 3.15, HBA 5, HBD 1, PSA 68.92, QED 0.76
Compound (SMILES): Cc1ccc(Cn2cc(C(=O)NC3CCCCC3)c(=O)c3c(C)nn(C)c32)cc1
InChIKey: RNLCRGRXTZFYLG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 392.5, ALogP 3.46, HBA 5, HBD 1, PSA 68.92, QED 0.74
Compound (SMILES): Cc1nn(C)c2c1c(=O)c(C(=O)NC1CCCCC1)cn2CCN1CCOCC1
InChIKey: RGOYFUXOVMJGSI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 401.51, ALogP 1.44, HBA 7, HBD 1, PSA 81.39, QED 0.82
Compound (SMILES): CCCCCn1cc(C(=O)NCC2CCCCC2)c(=O)c2c(C)nn(C)c21
InChIKey: VLCRLODYWJIILG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in CHO cell membranes after 60 mins by scintillation counting analysis
Measurement: Ki = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 372.51, ALogP 3.54, HBA 5, HBD 1, PSA 68.92, QED 0.76
Compound (SMILES): CCCCCn1cc(C(=O)N[C@H]2CC[C@H](C)CC2)c(=O)c2c(C)nn(C)c21
InChIKey: SGCIQRTVVCWDMN-KOMQPUFPSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in CHO cell membranes after 60 mins by scintillation counting analysis
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 372.51, ALogP 3.54, HBA 5, HBD 1, PSA 68.92, QED 0.79
Compound (SMILES): CCCCCn1cc(C(=O)N[C@H]2CC[C@@H](C)CC2)c(=O)c2c(C)nn(C)c21
InChIKey: SGCIQRTVVCWDMN-FZNQNYSPSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in CHO cell membranes after 60 mins by scintillation counting analysis
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 372.51, ALogP 3.54, HBA 5, HBD 1, PSA 68.92, QED 0.79
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)c2c(C)nn(C)c21
InChIKey: KEWRWAAUFINIRH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in CHO cell membranes after 60 mins by scintillation counting analysis
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 372.51, ALogP 3.69, HBA 5, HBD 1, PSA 68.92, QED 0.62
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2c(C)nn(C)c21
InChIKey: OBTIUCWWJXZKHI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in CHO cell membranes after 60 mins by scintillation counting analysis
Measurement: Ki = 9.51 nM (pChEMBL 8.020000457763672)
Descriptors: MW 410.56, ALogP 3.93, HBA 5, HBD 1, PSA 68.92, QED 0.73
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(C)(CC(C)(C4)C2)C3)c(=O)c2c(C)nn(C)c21
InChIKey: JGJAHDJMUVNSEP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in CHO cell membranes after 60 mins by scintillation counting analysis
Measurement: Ki = 9.83 nM (pChEMBL 8.010000228881836)
Descriptors: MW 438.62, ALogP 4.71, HBA 5, HBD 1, PSA 68.92, QED 0.66
Compound (SMILES): CCCCCn1cc(C(=O)NC(C)CCC(C)C)c(=O)c2c(C)nn(C)c21
InChIKey: XXPWCWGFJLGBFN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in CHO cell membranes after 60 mins by scintillation counting analysis
Measurement: Ki = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 374.53, ALogP 3.79, HBA 5, HBD 1, PSA 68.92, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@H](C#N)CCC(N)=O
InChIKey: FIKWFNMSLXSBKM-ROQCDXFCSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease by FRET assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 544.65, ALogP 1.25, HBA 7, HBD 5, PSA 192.51, QED 0.22
Compound (SMILES): COc1ccc(NC(=O)c2ccc(Cn3ccnn3)c3ccccc23)c(C(=O)NCC2CCCCC2)n1
InChIKey: LYYMDSUUZZBFPN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor expressed in Sf9 cell membranes by scintillation counting analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 498.59, ALogP 4.45, HBA 7, HBD 2, PSA 111.03, QED 0.37
Compound (SMILES): COc1ccc(NC(=O)c2ccc(Cn3ccnn3)c3ccccc23)c(C(=O)NCC2CCC2)n1
InChIKey: MQYRXCMCOGGYRY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293S cell membranes by scintillation counting analysis
Measurement: IC50 = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 470.53, ALogP 3.67, HBA 7, HBD 2, PSA 111.03, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)c2ccc(Cn3ccnn3)c3ccccc23)c(C(=O)NCC2CCOCC2)n1
InChIKey: YVITVABZYDPMHU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 expressed in Escherichia coli cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 500.56, ALogP 3.29, HBA 8, HBD 2, PSA 120.26, QED 0.38
Compound (SMILES): O=C(NCC1CCOCC1)c1ncccc1NC(=O)c1ccc(Cn2ccnn2)c2ccccc12
InChIKey: SBMZVMAQHHRTLR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in Escherichia coli cells
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 470.53, ALogP 3.28, HBA 7, HBD 2, PSA 111.03, QED 0.43
Compound (SMILES): O=C(NCC1CCC1)c1nccnc1NC(=O)c1ccc(Cn2ccnn2)c2ccccc12
InChIKey: WGBXCFFEQOKHNE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293S cell membranes by scintillation counting analysis
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 441.5, ALogP 3.05, HBA 7, HBD 2, PSA 114.69, QED 0.46
Compound (SMILES): O=C(NCC1CCOCC1)c1nc(OS(=O)(=O)CCC(F)(F)F)ccc1NC(=O)c1ccc(Cn2ccnn2)c2ccccc12
InChIKey: XQLXNZCIFOPSBV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor expressed in Sf9 cell membranes by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 646.65, ALogP 3.94, HBA 10, HBD 2, PSA 154.4, QED 0.23
Compound (SMILES): COc1ccc(NC(=O)c2ccc(C[S+](C)[O-])c3ccccc23)c(C(=O)NCC2CCOCC2)n1
InChIKey: RTEBTDAJVQZWBC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 expressed in Escherichia coli cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 495.6, ALogP 3.53, HBA 6, HBD 2, PSA 112.61, QED 0.46
Compound (SMILES): C[S+]([O-])Cc1ccc(C(=O)Nc2cccnc2C(=O)NCC2CCOCC2)c2ccccc12
InChIKey: ZOHCTKDFWBPLPP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 expressed in Escherichia coli cells
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 465.58, ALogP 3.52, HBA 5, HBD 2, PSA 103.38, QED 0.52
Compound (SMILES): C[S@@+]([O-])Cc1ccc(C(=O)Nc2cccnc2C(=O)NCC2CCOCC2)c2ccccc12
InChIKey: ZOHCTKDFWBPLPP-MGBGTMOVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293S cell membranes by scintillation counting analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 465.58, ALogP 3.52, HBA 5, HBD 2, PSA 103.38, QED 0.52
Compound (SMILES): C[S+]([O-])Cc1ccc(C(=O)Nc2nccnc2C(=O)NCC2CCC2)c2ccccc12
InChIKey: RSYSXDBUOKOFIE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 expressed in Escherichia coli cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 436.54, ALogP 3.29, HBA 5, HBD 2, PSA 107.04, QED 0.55
Compound (SMILES): C[S+]([O-])Cc1ccc(C(=O)Nc2ccc(OCCOCCO)nc2C(=O)NCC2CCC2)c2ccccc12
InChIKey: UBFBCNIBTXDRJO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in Escherichia coli cells
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 539.65, ALogP 3.28, HBA 7, HBD 3, PSA 132.84, QED 0.22
Compound (SMILES): O=C(NCC1CCC1)c1ncccc1NC(=O)c1ccc(Cn2ccnn2)c2ccccc12
InChIKey: HNBWPZHTNYWHBV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor expressed in Sf9 cell membranes by scintillation counting analysis
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 440.51, ALogP 3.66, HBA 6, HBD 2, PSA 101.8, QED 0.46
Compound (SMILES): O=C(NCC1CCC1)c1nc(OCCO)ccc1NC(=O)c1ccnc2ccccc12
InChIKey: GYVSQNBUFKWWPG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor expressed in Sf9 cell membranes by scintillation counting analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 420.47, ALogP 2.78, HBA 6, HBD 3, PSA 113.44, QED 0.52
Compound (SMILES): O=C(NCC1CCC1)c1nc(OCCOCCO)ccc1NC(=O)c1ccnc2ccccc12
InChIKey: IEHNWZUXAKHDHY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor expressed in Sf9 cell membranes by scintillation counting analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 464.52, ALogP 2.8, HBA 7, HBD 3, PSA 122.67, QED 0.37
Compound (SMILES): O=C(NCC1CCCCC1)c1cc(Cl)ccc1NC(=O)c1cccc2ccccc12
InChIKey: PAGJVMXPAPTXRG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor expressed in Sf9 cell membranes by scintillation counting analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 420.94, ALogP 6.06, HBA 2, HBD 2, PSA 58.2, QED 0.53
Compound (SMILES): O=C(NCC1CCCCC1)c1ncccc1NC(=O)c1cccc2ccccc12
InChIKey: PBTDQKYISORJJJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor expressed in Sf9 cell membranes by scintillation counting analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 387.48, ALogP 4.8, HBA 3, HBD 2, PSA 71.09, QED 0.66
Compound (SMILES): O=C(NCC1CCCCC1)c1nccnc1NC(=O)c1cccc2ccccc12
InChIKey: NFKFHKPFGGDEGL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor expressed in Sf9 cell membranes by scintillation counting analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 388.47, ALogP 4.19, HBA 4, HBD 2, PSA 83.98, QED 0.69
Compound (SMILES): O=C(NCC1CCCCC1)c1cnccc1NC(=O)c1cccc2ccccc12
InChIKey: OZHPRCLUFBVZOR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293S cell membranes by scintillation counting analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 387.48, ALogP 4.8, HBA 3, HBD 2, PSA 71.09, QED 0.66
Compound (SMILES): O=C(NCC1CCCCC1)c1ccncc1NC(=O)c1cccc2ccccc12
InChIKey: ZSPFVMNLOUVHDD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293S cell membranes by scintillation counting analysis
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 387.48, ALogP 4.8, HBA 3, HBD 2, PSA 71.09, QED 0.66
Compound (SMILES): O=C(NCC1CCCCC1)c1cccnc1NC(=O)c1cccc2ccccc12
InChIKey: FSQHUGISRUAOMQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293S cell membranes by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.48, ALogP 4.8, HBA 3, HBD 2, PSA 71.09, QED 0.66
Compound (SMILES): O=C(NCC1CCOCC1)c1ncccc1NC(=O)c1cccc2ccccc12
InChIKey: KQLKVUTUWJRUOQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor expressed in Sf9 cell membranes by scintillation counting analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 389.46, ALogP 3.64, HBA 4, HBD 2, PSA 80.32, QED 0.7
Compound (SMILES): O=C(NCC1CCC1)c1ncccc1NC(=O)c1cccc2ccccc12
InChIKey: PIHTTXCYHKHTJB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor expressed in Sf9 cell membranes by scintillation counting analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 359.43, ALogP 4.02, HBA 3, HBD 2, PSA 71.09, QED 0.72
Compound (SMILES): O=C(Nc1cccnc1C(=O)NCC1CCOCC1)c1cccc2c1OCCO2
InChIKey: NOPAIBYDUUIVJE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293S cell membranes by scintillation counting analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 397.43, ALogP 2.26, HBA 6, HBD 2, PSA 98.78, QED 0.8
Compound (SMILES): O=C(Nc1cccnc1C(=O)NCC1CCOCC1)c1ccc2ncsc2c1
InChIKey: NDALETICPCHNKS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293S cell membranes by scintillation counting analysis
Measurement: IC50 > 6700 nM (pChEMBL 5.173999786376953)
Descriptors: MW 396.47, ALogP 3.1, HBA 6, HBD 2, PSA 93.21, QED 0.69
Compound (SMILES): O=C(NCC1CCOCC1)c1ncccc1NC(=O)c1cccc2nccnc12
InChIKey: RNUAGWKZGMVYTO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293S cell membranes by scintillation counting analysis
Measurement: IC50 > 9900 nM (pChEMBL 5.004000186920166)
Descriptors: MW 391.43, ALogP 2.43, HBA 6, HBD 2, PSA 106.1, QED 0.69
Compound (SMILES): O=C(NCC1CCC1)c1ncccc1NC(=O)c1cccc2cnccc12
InChIKey: XDAVPJKKUQBJRX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293S cell membranes by scintillation counting analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 360.42, ALogP 3.41, HBA 4, HBD 2, PSA 83.98, QED 0.73
Compound (SMILES): O=C(NCC1CCC1)c1ncccc1NC(=O)c1cccc2cccnc12
InChIKey: GUHKCQXIXRAGEK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293S cell membranes by scintillation counting analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 360.42, ALogP 3.41, HBA 4, HBD 2, PSA 83.98, QED 0.73
Compound (SMILES): O=C(NCC1CCC1)c1ncccc1NC(=O)c1ccnc2ccccc12
InChIKey: NQPGPOHDYDEIQR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor expressed in Sf9 cell membranes by scintillation counting analysis
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 360.42, ALogP 3.41, HBA 4, HBD 2, PSA 83.98, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)c2ccnc3ccccc23)c(C(=O)NCC2CCC2)n1
InChIKey: GHCQHKJDEOAEFX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor expressed in Sf9 cell membranes by scintillation counting analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 390.44, ALogP 3.42, HBA 5, HBD 2, PSA 93.21, QED 0.67
Compound (SMILES): COCc1ccc(C(=O)Nc2cccnc2C(=O)NCC2CCC2)c2ccccc12
InChIKey: ZYXHCWAYPIYTQW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor expressed in Sf9 cell membranes by scintillation counting analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 403.48, ALogP 4.16, HBA 4, HBD 2, PSA 80.32, QED 0.62
Compound (SMILES): CN(C)Cc1ccc(C(=O)Nc2cccnc2C(=O)NCC2CCC2)c2ccccc12
InChIKey: HIQCZDGSCMKKFM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor expressed in Sf9 cell membranes by scintillation counting analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 416.53, ALogP 4.08, HBA 4, HBD 2, PSA 74.33, QED 0.61
Compound (SMILES): O=C(NCC1CCC1)c1ncccc1NC(=O)c1ccc(Cn2cccc2)c2ccccc12
InChIKey: MXHPCVFJFJSCMB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor expressed in Sf9 cell membranes by scintillation counting analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 438.53, ALogP 4.87, HBA 4, HBD 2, PSA 76.02, QED 0.43
Compound (SMILES): O=C(NCC1CCC1)c1ncccc1NC(=O)c1ccc(Cn2ccnc2)c2ccccc12
InChIKey: WPWIYVXRDZNMPU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor expressed in Sf9 cell membranes by scintillation counting analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 439.52, ALogP 4.26, HBA 5, HBD 2, PSA 88.91, QED 0.45
Compound (SMILES): O=C(NCC1CCC1)c1ncccc1NC(=O)c1ccc(Cn2cccn2)c2ccccc12
InChIKey: HLYAIGAXCZJANZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor expressed in Sf9 cell membranes by scintillation counting analysis
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 439.52, ALogP 4.26, HBA 5, HBD 2, PSA 88.91, QED 0.45
Compound (SMILES): O=C(Nc1cc(Nc2ccc3c(c2)CCc2ccc(OCCN4CCOCC4)cc2C3=O)c(F)cc1F)c1ccsc1
InChIKey: QVHLCAGXXZQPBF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase (unknown origin) by ELISA
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 589.66, ALogP 6.06, HBA 7, HBD 2, PSA 79.9, QED 0.26
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: FCELLEPFKIIZKR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase (unknown origin) by ELISA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 379.36, ALogP 4.74, HBA 3, HBD 2, PSA 66.4, QED 0.69
Compound (SMILES): NC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: REWKYBZOKMQVKG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase (unknown origin) by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 378.38, ALogP 4.14, HBA 3, HBD 2, PSA 72.19, QED 0.72
Compound (SMILES): CNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: GUQILYLPTDMXJU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase (unknown origin) by ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 392.4, ALogP 4.4, HBA 3, HBD 2, PSA 58.2, QED 0.69
Compound (SMILES): C[C@@H](NC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2)C1CCCCC1
InChIKey: NEJZUHQTRAKBDF-GOSISDBHSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase (unknown origin) by ELISA
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 488.58, ALogP 6.74, HBA 3, HBD 2, PSA 58.2, QED 0.42
Compound (SMILES): O=C(NCCF)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: RYPDNLGQTYGITD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase (unknown origin) by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 424.42, ALogP 4.74, HBA 3, HBD 2, PSA 58.2, QED 0.62
Compound (SMILES): O=C(NCCCl)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: WKURIONRUHNBST-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase (unknown origin) by ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 440.88, ALogP 5.01, HBA 3, HBD 2, PSA 58.2, QED 0.55
Compound (SMILES): CSCCNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: DIRVUWQATBAJMX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase (unknown origin) by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 452.53, ALogP 5.13, HBA 4, HBD 2, PSA 58.2, QED 0.51
Compound (SMILES): COCCNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: XNTZYKNRHNFVAB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase (unknown origin) by ELISA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 436.46, ALogP 4.41, HBA 4, HBD 2, PSA 67.43, QED 0.56
Compound (SMILES): CS(=O)(=O)CCNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: XNMYEIPQPMQYTB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase (unknown origin) by ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 484.52, ALogP 3.81, HBA 5, HBD 2, PSA 92.34, QED 0.56
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: VMFNQUXLGZVDCW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase (unknown origin) by ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 491.54, ALogP 4.1, HBA 5, HBD 2, PSA 70.67, QED 0.54
Compound (SMILES): O=C(NCCO)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: WMVRVNUPSRSIBL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase (unknown origin) by ELISA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 422.43, ALogP 3.76, HBA 4, HBD 3, PSA 78.43, QED 0.59
Compound (SMILES): O=C(NCC(O)CO)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: NELOPHGKEYQQOV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase (unknown origin) by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 452.46, ALogP 3.12, HBA 5, HBD 4, PSA 98.66, QED 0.46