lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCCCNCc1ccccc1
InChIKey: CBPLVCKGKVDMPI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE after 5 mins by Ellman's method
Measurement: IC50 = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 364.49, ALogP 4.41, HBA 3, HBD 1, PSA 49.41, QED 0.47
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCCNCc1ccccc1F
InChIKey: ABMUIKNLWXQBLZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE after 5 mins by Ellman's method
Measurement: IC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 368.45, ALogP 4.16, HBA 3, HBD 1, PSA 49.41, QED 0.51
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCCCNCc1ccccc1F
InChIKey: XKDPNCLQBQTTEN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE after 5 mins by Ellman's method
Measurement: IC50 = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 382.48, ALogP 4.55, HBA 3, HBD 1, PSA 49.41, QED 0.46
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCNCc1ccc(F)cc1
InChIKey: KSCFZHJXBZDDOT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE after 5 mins by Ellman's method
Measurement: IC50 = 3167 nM (pChEMBL 5.5)
Descriptors: MW 354.43, ALogP 3.77, HBA 3, HBD 1, PSA 49.41, QED 0.55
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCCNCc1ccc(F)cc1
InChIKey: UCDNIEFZLVXXCD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE after 5 mins by Ellman's method
Measurement: IC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 368.45, ALogP 4.16, HBA 3, HBD 1, PSA 49.41, QED 0.51
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCNCc1ccc(F)cc1F
InChIKey: RAMACCWHONZEEF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE after 5 mins by Ellman's method
Measurement: IC50 = 1596 nM (pChEMBL 5.800000190734863)
Descriptors: MW 372.42, ALogP 3.91, HBA 3, HBD 1, PSA 49.41, QED 0.54
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCCNCc1ccc(F)cc1F
InChIKey: VCMCOZQOXDBOJF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE after 5 mins by Ellman's method
Measurement: IC50 = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 386.44, ALogP 4.3, HBA 3, HBD 1, PSA 49.41, QED 0.49
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCCCNCc1ccc(F)cc1F
InChIKey: ZCXKNMJBIIVQIS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE after 5 mins by Ellman's method
Measurement: IC50 = 578 nM (pChEMBL 6.239999771118164)
Descriptors: MW 400.47, ALogP 4.69, HBA 3, HBD 1, PSA 49.41, QED 0.44
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCNCc1cccc(Cl)c1
InChIKey: JZLIAEXQDTVQDQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE after 5 mins by Ellman's method
Measurement: IC50 = 2008 nM (pChEMBL 5.699999809265137)
Descriptors: MW 370.88, ALogP 4.29, HBA 3, HBD 1, PSA 49.41, QED 0.53
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCCNCc1cccc(Cl)c1
InChIKey: FGKIQUDSHAMYKF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE after 5 mins by Ellman's method
Measurement: IC50 = 651 nM (pChEMBL 6.190000057220459)
Descriptors: MW 384.91, ALogP 4.68, HBA 3, HBD 1, PSA 49.41, QED 0.48
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCCCNCc1cccc(Cl)c1
InChIKey: XMMRXYIBDPVENS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE after 5 mins by Ellman's method
Measurement: IC50 = 686 nM (pChEMBL 6.159999847412109)
Descriptors: MW 398.93, ALogP 5.07, HBA 3, HBD 1, PSA 49.41, QED 0.42
Compound (SMILES): Cc1cc(C)nc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)cnc2C(N)=O)c1
InChIKey: GZXRFDYECYFNCR-LSDHHAIUSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in anti-IgE-activated human basophils assessed as CysLT release in whole blood preincubated with IL-3 primed blood for 30 mins
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 354.46, ALogP 2.62, HBA 6, HBD 4, PSA 118.95, QED 0.66
Compound (SMILES): COc1cc(C)nc(Nc2cc(N[C@@H]3CS(=O)(=O)CC[C@@H]3N)cnc2C(N)=O)c1
InChIKey: MICOMLRETSSUOK-DZGCQCFKSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in anti-IgE-activated human basophils assessed as CysLT release in whole blood preincubated with IL-3 primed blood for 30 mins
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 420.5, ALogP 0.56, HBA 9, HBD 4, PSA 162.32, QED 0.52
Compound (SMILES): NC(=O)c1ncc(N[C@@H]2CCCC[C@@H]2N)cc1-c1nc2ccccc2[nH]1
InChIKey: WVYPOHDPGYBAGO-UONOGXRCSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 (unknown origin)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 350.43, ALogP 2.41, HBA 5, HBD 4, PSA 122.71, QED 0.58
Compound (SMILES): NC(=O)c1ncc(N[C@@H]2CCCC[C@@H]2N)nc1-c1cc2ccccc2[nH]1
InChIKey: YACNMLLIRLXUQZ-GXTWGEPZSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 350.43, ALogP 2.41, HBA 5, HBD 4, PSA 122.71, QED 0.58
Compound (SMILES): COc1cccc2[nH]c(-c3nc(N[C@@H]4CCOC[C@@H]4N)cnc3C(N)=O)cc12
InChIKey: HVQAATXUCFUOMV-WCQYABFASA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in anti-IgE-activated human basophils assessed as CysLT release in whole blood preincubated with IL-3 primed blood for 30 mins
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 382.42, ALogP 1.26, HBA 7, HBD 4, PSA 141.17, QED 0.52
Compound (SMILES): C#CCN(C)CC(=C)c1cccc(COc2ccccc2)c1.O=C(O)C(=O)O
InChIKey: BOXGDCDSPNFKRU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in Sf9 cells using 5-hydroxytryptamine substrate assessed as hydrogen peroxide production after 1 hr by fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 291.39, ALogP 3.84, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): C#CCN(C)CC(=C)c1ccc(COc2ccccc2)cc1.O=C(O)C(=O)O
InChIKey: IDSJAJOJZAECRN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in Sf9 cells using 5-hydroxytryptamine substrate assessed as hydrogen peroxide production after 1 hr by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 291.39, ALogP 3.84, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): C#CCN(C)CC(=C)c1cccc(CNc2ccccc2)c1.O=C(O)C(=O)O
InChIKey: LOEKCRHQOYSCEX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in Sf9 cells using 5-hydroxytryptamine substrate assessed as hydrogen peroxide production after 1 hr by fluorescence assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 290.41, ALogP 3.88, HBA 2, HBD 1, PSA 15.27, QED 0.78
Compound (SMILES): C#CCN(C)CC(=C)c1ccc(CNc2ccccc2)cc1.O=C(O)C(=O)O
InChIKey: UUJLACWFXORATN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in Sf9 cells using 5-hydroxytryptamine substrate assessed as hydrogen peroxide production after 1 hr by fluorescence assay
Measurement: IC50 = 801 nM (pChEMBL 6.099999904632568)
Descriptors: MW 290.41, ALogP 3.88, HBA 2, HBD 1, PSA 15.27, QED 0.78
Compound (SMILES): C#CCN(C)CC(=C)c1cccc(OCc2cccc(F)c2)c1.O=C(O)C(=O)O
InChIKey: JAODNKMQJYWMEX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in Sf9 cells using 5-hydroxytryptamine substrate assessed as hydrogen peroxide production after 1 hr by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 309.38, ALogP 3.98, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): O=C(NO)c1ccc(NC2CCN(c3ccc(C(F)(F)F)cc3)C2=O)cc1
InChIKey: YZMMIKVAAIZQTM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 379.34, ALogP 3.04, HBA 4, HBD 3, PSA 81.67, QED 0.56
Compound (SMILES): O=C(NO)c1ccc(NC2CCN(c3ccc(Cl)c(Cl)c3)C2=O)cc1
InChIKey: BVYKJJVMJBRGCE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 380.23, ALogP 3.33, HBA 4, HBD 3, PSA 81.67, QED 0.56
Compound (SMILES): CS(=O)(=O)c1ccc(N2CCC(Nc3ccc(C(=O)NO)cc3)C2=O)cc1
InChIKey: VKXSZJZRNLSGTM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 389.43, ALogP 1.43, HBA 6, HBD 3, PSA 115.81, QED 0.53
Compound (SMILES): N#Cc1ccc(N2CCC(Nc3ccc(C(=O)NO)cc3)C2=O)cc1
InChIKey: YOFSZHJBQOKORL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 336.35, ALogP 1.89, HBA 5, HBD 3, PSA 105.46, QED 0.58
Compound (SMILES): O=C(NO)c1ccc(NC2CCN(c3ccc(Cl)cc3)C2=O)c(Cl)c1
InChIKey: RMJVKZFRLDEYOS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 380.23, ALogP 3.33, HBA 4, HBD 3, PSA 81.67, QED 0.56
Compound (SMILES): O=C(NO)c1ccc(NC2CCN(c3ccc(Cl)cc3)C2)cc1
InChIKey: WEZUWBUJRJCUNX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 331.8, ALogP 3.15, HBA 4, HBD 3, PSA 64.6, QED 0.59
Compound (SMILES): CC1(Nc2ccc(C(=O)NO)cc2)CCN(c2ccccc2)C1=O
InChIKey: LNFNYVNCDUDQFX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 325.37, ALogP 2.41, HBA 4, HBD 3, PSA 81.67, QED 0.6
Compound (SMILES): CC1(Nc2ccc(C(=O)NO)cc2)CCN(c2ccc(Cl)cc2)C1=O
InChIKey: JMBODOHYRWZQEW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 359.81, ALogP 3.07, HBA 4, HBD 3, PSA 81.67, QED 0.58
Compound (SMILES): CC1(Nc2ccc(C(=O)NO)cc2)CCN(c2ccc3ncccc3c2)C1=O
InChIKey: RSKIXUXUCRJFFV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 376.42, ALogP 2.96, HBA 5, HBD 3, PSA 94.56, QED 0.48
Compound (SMILES): C[C@]1(Nc2ccc(C(=O)NO)cc2)CCN(c2ccc(Cl)cc2)C1=O
InChIKey: JMBODOHYRWZQEW-SFHVURJKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 359.81, ALogP 3.07, HBA 4, HBD 3, PSA 81.67, QED 0.58
Compound (SMILES): C[C@@]1(Nc2ccc(C(=O)NO)cc2)CCN(c2ccc(Cl)cc2)C1=O
InChIKey: JMBODOHYRWZQEW-GOSISDBHSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 359.81, ALogP 3.07, HBA 4, HBD 3, PSA 81.67, QED 0.58
Compound (SMILES): C#CCN(C)CC(=C)c1cccc(OCc2cccc(OC)c2)c1.O=C(O)C(=O)O
InChIKey: KDZDOHPBGPPMTK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in Sf9 cells using 5-hydroxytryptamine substrate assessed as hydrogen peroxide production after 1 hr by fluorescence assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 321.42, ALogP 3.85, HBA 3, HBD 0, PSA 21.7, QED 0.69
Compound (SMILES): C#CCN(C)CC(=C)c1cccc(COc2ccc(OC)cc2)c1.O=C(O)C(=O)O
InChIKey: SYYCBLJKNMVSBM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in Sf9 cells using 5-hydroxytryptamine substrate assessed as hydrogen peroxide production after 1 hr by fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 321.42, ALogP 3.85, HBA 3, HBD 0, PSA 21.7, QED 0.69
Compound (SMILES): C#CCN(C)CC(=C)CCc1ccccc1.O=C(O)C(=O)O
InChIKey: FBJYEZJLJBCJFJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in Sf9 cells using 5-hydroxytryptamine substrate assessed as hydrogen peroxide production after 1 hr by fluorescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 213.32, ALogP 2.74, HBA 1, HBD 0, PSA 3.24, QED 0.52
Compound (SMILES): C#CCN(C)CC(=C)Cc1ccc(F)c(F)c1.O=C(O)C(=O)O
InChIKey: AIDMJVDHFJSCJN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in Sf9 cells using 5-hydroxytryptamine substrate assessed as hydrogen peroxide production after 1 hr by fluorescence assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 235.28, ALogP 2.63, HBA 1, HBD 0, PSA 3.24, QED 0.56
Compound (SMILES): C#CCN(C)CC(=C)c1cccc(Cl)c1.O=C(O)C(=O)O
InChIKey: MTIUIONOSXWBPA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in Sf9 cells using 5-hydroxytryptamine substrate assessed as hydrogen peroxide production after 1 hr by fluorescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 219.72, ALogP 2.92, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): C#CCN(C)CC(=C)c1ccc(Cl)cc1.O=C(O)C(=O)O
InChIKey: FBKHQAFQQFUPEC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in Sf9 cells using 5-hydroxytryptamine substrate assessed as hydrogen peroxide production after 1 hr by fluorescence assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 219.72, ALogP 2.92, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): C#CCN(C)CC(=C)c1ccc(Br)cc1.Cl
InChIKey: PYKQNVNZZTYKHZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in Sf9 cells using 5-hydroxytryptamine substrate assessed as hydrogen peroxide production after 1 hr by fluorescence assay
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 264.17, ALogP 3.03, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): C#CCN(C)CC(=C)c1cccc(F)c1.O=C(O)C(=O)O
InChIKey: PFIXNTZXPYGWLN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in Sf9 cells using 5-hydroxytryptamine substrate assessed as hydrogen peroxide production after 1 hr by fluorescence assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 203.26, ALogP 2.4, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): C#CCN(C)CC(=C)c1ccc(F)cc1.Cl
InChIKey: IMQNKOHHICJYEW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in Sf9 cells using 5-hydroxytryptamine substrate assessed as hydrogen peroxide production after 1 hr by fluorescence assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 203.26, ALogP 2.4, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): C#CCN(C)CC(=C)c1cccc(OC)c1.O=C(O)C(=O)O
InChIKey: IJHSAMLNCJFFFT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in Sf9 cells using 5-hydroxytryptamine substrate assessed as hydrogen peroxide production after 1 hr by fluorescence assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 215.3, ALogP 2.27, HBA 2, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): C#CCN(C)CC(=C)c1ccc(OC)cc1.Cl
InChIKey: SHHBTPHBZYKVCN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in Sf9 cells using 5-hydroxytryptamine substrate assessed as hydrogen peroxide production after 1 hr by fluorescence assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 215.3, ALogP 2.27, HBA 2, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): C#CCN(C)CC(=C)c1cccc(OCc2ccccc2)c1.O=C(O)C(=O)O
InChIKey: RCDBYSLBVSMHDR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in Sf9 cells using 5-hydroxytryptamine substrate assessed as hydrogen peroxide production after 1 hr by fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 291.39, ALogP 3.84, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): C#CCN(C)CC(=C)c1ccoc1.O=C(O)C(=O)O
InChIKey: OMZXPQCNGXKHFT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in Sf9 cells using 5-hydroxytryptamine substrate assessed as hydrogen peroxide production after 1 hr by fluorescence assay
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 175.23, ALogP 1.86, HBA 2, HBD 0, PSA 16.38, QED 0.65
Compound (SMILES): C#CCN(C)CC(=C)c1cccs1.Cl
InChIKey: BEOBVKAPEKVAAI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in Sf9 cells using 5-hydroxytryptamine substrate assessed as hydrogen peroxide production after 1 hr by fluorescence assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 191.3, ALogP 2.33, HBA 2, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): C#CCNCC(=C)c1ccccc1.Cl
InChIKey: JHQZCWVLEOFVIA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in Sf9 cells using 5-hydroxytryptamine substrate assessed as hydrogen peroxide production after 1 hr by fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 171.24, ALogP 1.92, HBA 1, HBD 1, PSA 12.03, QED 0.54
Compound (SMILES): C#CCN(C)CC(=C)c1ccccc1.Cl
InChIKey: XCBZPJYEYUMBFA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in Sf9 cells using 5-hydroxytryptamine substrate assessed as hydrogen peroxide production after 1 hr by fluorescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 185.27, ALogP 2.26, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): C#CCN(C)CC(=C)c1ccc(C)c(C)c1.O=C(O)C(=O)O
InChIKey: ZZWWGYKUFAQKIE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in Sf9 cells using 5-hydroxytryptamine substrate assessed as hydrogen peroxide production after 1 hr by fluorescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 213.32, ALogP 2.88, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): C#CCN(C)CC(=C)c1ccc(F)c(F)c1.O=C(O)C(=O)O
InChIKey: LABZQJINYDQBKG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in Sf9 cells using 5-hydroxytryptamine substrate assessed as hydrogen peroxide production after 1 hr by fluorescence assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 221.25, ALogP 2.54, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): C#CCN(C)CC(=C)c1ccc(Cl)c(Cl)c1.O=C(O)C(=O)O
InChIKey: CWUNVNVQJSBWPG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in Sf9 cells using 5-hydroxytryptamine substrate assessed as hydrogen peroxide production after 1 hr by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 254.16, ALogP 3.57, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): C#CCN(C)CC(=C)c1ccc(F)c(C)c1.O=C(O)C(=O)O
InChIKey: DGHVCKSHXVXMDD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in Sf9 cells using 5-hydroxytryptamine substrate assessed as hydrogen peroxide production after 1 hr by fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 217.29, ALogP 2.71, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): C#CCN(C)CC(=C)c1ccc(Cl)c(C)c1.O=C(O)C(=O)O
InChIKey: SVNMOKUVSACKEL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in Sf9 cells using 5-hydroxytryptamine substrate assessed as hydrogen peroxide production after 1 hr by fluorescence assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 233.74, ALogP 3.23, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): C#CCN(C)CC(=C)c1ccc(F)c(Cl)c1.O=C(O)C(=O)O
InChIKey: YJBOQSCTVNRYFB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in Sf9 cells using 5-hydroxytryptamine substrate assessed as hydrogen peroxide production after 1 hr by fluorescence assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 237.71, ALogP 3.06, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): Nc1nc2ncc(CNc3ccc(C(=O)NO)cc3)nc2c(=O)[nH]1
InChIKey: DUXRBKWTYAMJCH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of His-tagged HDAC1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins by MALDI mass spectrometry
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 327.3, ALogP 0.03, HBA 8, HBD 5, PSA 158.91, QED 0.33
Compound (SMILES): Nc1nc2ncc(CNc3ccc(C(=O)NCCCCCCC(=O)NO)cc3)nc2c(=O)[nH]1
InChIKey: FDKBZGYHEWRDAU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of His-tagged HDAC1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins by MALDI mass spectrometry
Measurement: IC50 = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 454.49, ALogP 1.09, HBA 9, HBD 6, PSA 188.01, QED 0.14
Compound (SMILES): Nc1nc2ncc(CNc3ccc(C(=O)NCCCCCCCC(=O)NO)cc3)nc2c(=O)[nH]1
InChIKey: UMZXWCBRVCVILS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of His-tagged HDAC1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins by MALDI mass spectrometry
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 468.52, ALogP 1.48, HBA 9, HBD 6, PSA 188.01, QED 0.13
Compound (SMILES): Nc1nc2ncc(CNc3ccc(C(=O)NCCCCCCCCC(=O)NO)cc3)nc2c(=O)[nH]1
InChIKey: QJGGEUHIPSSJGP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of His-tagged HDAC1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins by MALDI mass spectrometry
Measurement: IC50 = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 482.55, ALogP 1.87, HBA 9, HBD 6, PSA 188.01, QED 0.12
Compound (SMILES): Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)NCCCCCCC(=O)NO)C(=O)O)cc3)nc2c(=O)[nH]1
InChIKey: QOFBBEQAYYIXPI-SFHVURJKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of His-tagged HDAC1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins by MALDI mass spectrometry
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 583.61, ALogP 0.44, HBA 11, HBD 8, PSA 254.41, QED 0.06
Compound (SMILES): Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)NCCCCCCCC(=O)NO)C(=O)O)cc3)nc2c(=O)[nH]1
InChIKey: AULFSEXBWSICPG-IBGZPJMESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of His-tagged HDAC1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins by MALDI mass spectrometry
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 597.63, ALogP 0.83, HBA 11, HBD 8, PSA 254.41, QED 0.06
Compound (SMILES): Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)NCCCCCCCCC(=O)NO)C(=O)O)cc3)nc2c(=O)[nH]1
InChIKey: NEPQBBVCSCQBPQ-FQEVSTJZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of His-tagged HDAC1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins by MALDI mass spectrometry
Measurement: IC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 611.66, ALogP 1.22, HBA 11, HBD 8, PSA 254.41, QED 0.06
Compound (SMILES): CN(C)Cc1cccn1-c1ccc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)cc1
InChIKey: SYBGWRPTGHOCOH-SFHVURJKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of F10a in rabbit plasma assessed as doubling of prothombin time
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 458.97, ALogP 4.01, HBA 6, HBD 1, PSA 66.81, QED 0.58
Compound (SMILES): CCN(CC)Cc1cccn1-c1ccc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)cc1
InChIKey: MECUMEVXEZZBIK-FQEVSTJZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of F10a in rabbit plasma assessed as doubling of prothombin time
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 487.03, ALogP 4.79, HBA 6, HBD 1, PSA 66.81, QED 0.47
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(-n3cccc3CN3CCC3)cc2)C(=O)O1)c1ccc(Cl)s1
InChIKey: SADWIRKXPDRIEI-IBGZPJMESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of F10a in rabbit plasma assessed as doubling of prothombin time
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 470.98, ALogP 4.15, HBA 6, HBD 1, PSA 66.81, QED 0.56
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(-n3cccc3CN3CCCC3)cc2)C(=O)O1)c1ccc(Cl)s1
InChIKey: BOXSIGSPFITQEN-FQEVSTJZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of F10a in rabbit plasma assessed as doubling of prothombin time
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 485.01, ALogP 4.54, HBA 6, HBD 1, PSA 66.81, QED 0.53
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(-n3cccc3CN3CCCCC3)cc2)C(=O)O1)c1ccc(Cl)s1
InChIKey: OVRZHQBGASGSDH-NRFANRHFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of F10a in rabbit plasma assessed as doubling of prothombin time
Measurement: IC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 499.04, ALogP 4.93, HBA 6, HBD 1, PSA 66.81, QED 0.5
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(-n3cccc3CN3CCOCC3)cc2)C(=O)O1)c1ccc(Cl)s1
InChIKey: IHTSNFBWZKLSQM-FQEVSTJZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of F10a in rabbit plasma assessed as doubling of prothombin time
Measurement: IC50 = 3190 nM (pChEMBL 5.5)
Descriptors: MW 501.01, ALogP 3.78, HBA 7, HBD 1, PSA 76.04, QED 0.53
Compound (SMILES): CC1CCN(Cc2cccn2-c2ccc(N3C[C@H](CNC(=O)c4ccc(Cl)s4)OC3=O)cc2)CC1
InChIKey: TWYFHCUBPUMUQC-QFIPXVFZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of F10a in rabbit plasma assessed as doubling of prothombin time
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 513.06, ALogP 5.18, HBA 6, HBD 1, PSA 66.81, QED 0.47
Compound (SMILES): CN1CCN(Cc2cccn2-c2ccc(N3C[C@H](CNC(=O)c4ccc(Cl)s4)OC3=O)cc2)CC1
InChIKey: YXPSTFLJPSYOCR-NRFANRHFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of F10a in rabbit plasma assessed as doubling of prothombin time
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 514.05, ALogP 3.69, HBA 7, HBD 1, PSA 70.05, QED 0.52
Compound (SMILES): CN(C)Cc1cccn1-c1ccc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)c(F)c1
InChIKey: RRTBNVCLHXBHOL-INIZCTEOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of F10a in rabbit plasma assessed as doubling of prothombin time
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 476.96, ALogP 4.15, HBA 6, HBD 1, PSA 66.81, QED 0.56
Compound (SMILES): CCN(CC)Cc1cccn1-c1ccc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)c(F)c1
InChIKey: NBSSIFMSALDGHQ-SFHVURJKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of F10a in rabbit plasma assessed as doubling of prothombin time
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 505.02, ALogP 4.93, HBA 6, HBD 1, PSA 66.81, QED 0.45
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(-n3cccc3CN3CCCC3)cc2F)C(=O)O1)c1ccc(Cl)s1
InChIKey: HLBNMRUJUPXWGI-SFHVURJKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of F10a in rabbit plasma assessed as doubling of prothombin time
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 503, ALogP 4.68, HBA 6, HBD 1, PSA 66.81, QED 0.51
Compound (SMILES): CN(C)Cc1cccn1-c1cc(F)c(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)c(F)c1
InChIKey: DBYBALHZXMMARQ-HNNXBMFYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of F10a in rabbit plasma assessed as doubling of prothombin time
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 494.95, ALogP 4.29, HBA 6, HBD 1, PSA 66.81, QED 0.53
Compound (SMILES): CCN(CC)Cc1cccn1-c1cc(F)c(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)c(F)c1
InChIKey: ZCSFEPCPVMQOQW-KRWDZBQOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of F10a in rabbit plasma assessed as doubling of prothombin time
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 523.01, ALogP 5.07, HBA 6, HBD 1, PSA 66.81, QED 0.43
Compound (SMILES): O=C(NC[C@H]1CN(c2c(F)cc(-n3cccc3CN3CCCC3)cc2F)C(=O)O1)c1ccc(Cl)s1
InChIKey: QMRKMAOJPAJBIJ-KRWDZBQOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of F10a in rabbit plasma assessed as doubling of prothombin time
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 520.99, ALogP 4.82, HBA 6, HBD 1, PSA 66.81, QED 0.48
Compound (SMILES): CN(C)Cc1cc2ccccc2n1-c1ccc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)cc1
InChIKey: ZGBZVZGVZSDULH-NRFANRHFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of F10a in rabbit plasma assessed as doubling of prothombin time
Measurement: IC50 = 5920 nM (pChEMBL 5.230000019073486)
Descriptors: MW 509.03, ALogP 5.16, HBA 6, HBD 1, PSA 66.81, QED 0.37
Compound (SMILES): CCN(CC)Cc1cc2ccccc2n1-c1ccc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)cc1
InChIKey: JGSUMIZBVYXSPM-QHCPKHFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of F10a in rabbit plasma assessed as doubling of prothombin time
Measurement: IC50 = 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 537.09, ALogP 5.94, HBA 6, HBD 1, PSA 66.81, QED 0.29
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(-n3c(CN4CCOCC4)cc4ccccc43)cc2)C(=O)O1)c1ccc(Cl)s1
InChIKey: NNWKFHZISZUYFL-QHCPKHFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of F10a in rabbit plasma assessed as doubling of prothombin time
Measurement: IC50 = 11120 nM (pChEMBL 4.949999809265137)
Descriptors: MW 551.07, ALogP 4.93, HBA 7, HBD 1, PSA 76.04, QED 0.35
Compound (SMILES): CC1CCN(Cc2cc3ccccc3n2-c2ccc(N3C[C@H](CNC(=O)c4ccc(Cl)s4)OC3=O)cc2)CC1
InChIKey: WCDMRJARWWWXGG-VWLOTQADSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of F10a in rabbit plasma assessed as doubling of prothombin time
Measurement: IC50 = 12150 nM (pChEMBL 4.920000076293945)
Descriptors: MW 563.12, ALogP 6.33, HBA 6, HBD 1, PSA 66.81, QED 0.29
Compound (SMILES): CNCc1csc(-c2ccc(N3C[C@H](CNC(=O)c4ccc(Cl)s4)OC3=O)cc2)n1
InChIKey: ITZHMNIHOLLIFO-HNNXBMFYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of F10a in rabbit plasma assessed as doubling of prothombin time
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 462.98, ALogP 4, HBA 7, HBD 2, PSA 83.56, QED 0.55
Compound (SMILES): CN(C)Cc1csc(-c2ccc(N3C[C@H](CNC(=O)c4ccc(Cl)s4)OC3=O)cc2)n1
InChIKey: UXJRKBALRMLFAU-INIZCTEOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of F10a in rabbit plasma assessed as doubling of prothombin time
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 477.01, ALogP 4.34, HBA 7, HBD 1, PSA 74.77, QED 0.55
Compound (SMILES): CCNCc1csc(-c2ccc(N3C[C@H](CNC(=O)c4ccc(Cl)s4)OC3=O)cc2)n1
InChIKey: SRJIPXXTKXSQLB-INIZCTEOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of F10a in rabbit plasma assessed as doubling of prothombin time
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 477.01, ALogP 4.39, HBA 7, HBD 2, PSA 83.56, QED 0.5
Compound (SMILES): CCN(CC)Cc1csc(-c2ccc(N3C[C@H](CNC(=O)c4ccc(Cl)s4)OC3=O)cc2)n1
InChIKey: WBNLKANUOUTECR-SFHVURJKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of F10a in rabbit plasma assessed as doubling of prothombin time
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 505.07, ALogP 5.12, HBA 7, HBD 1, PSA 74.77, QED 0.44
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(-c3nc(CN4CCCC4)cs3)cc2)C(=O)O1)c1ccc(Cl)s1
InChIKey: MYUYUBSMWIDZJL-SFHVURJKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of F10a in rabbit plasma assessed as doubling of prothombin time
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 503.05, ALogP 4.88, HBA 7, HBD 1, PSA 74.77, QED 0.5
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(-c3nc(CN4CCCCC4)cs3)cc2)C(=O)O1)c1ccc(Cl)s1
InChIKey: LALQTQRHCMWBAB-IBGZPJMESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of F10a in rabbit plasma assessed as doubling of prothombin time
Measurement: IC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 517.08, ALogP 5.27, HBA 7, HBD 1, PSA 74.77, QED 0.46
Compound (SMILES): CC1CCN(Cc2csc(-c3ccc(N4C[C@H](CNC(=O)c5ccc(Cl)s5)OC4=O)cc3)n2)CC1
InChIKey: RDHARPPAFGBZLS-FQEVSTJZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of F10a in rabbit plasma assessed as doubling of prothombin time
Measurement: IC50 = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 531.1, ALogP 5.51, HBA 7, HBD 1, PSA 74.77, QED 0.44
Compound (SMILES): CN1CCN(Cc2csc(-c3ccc(N4C[C@H](CNC(=O)c5ccc(Cl)s5)OC4=O)cc3)n2)CC1
InChIKey: OZEMZPXPXUZPSB-IBGZPJMESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of F10a in rabbit plasma assessed as doubling of prothombin time
Measurement: IC50 = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 532.09, ALogP 4.03, HBA 8, HBD 1, PSA 78.01, QED 0.5
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(-c3nc(CN4CCOCC4)cs3)cc2)C(=O)O1)c1ccc(Cl)s1
InChIKey: HNBGTUDKVGYLJJ-SFHVURJKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of F10a in rabbit plasma assessed as doubling of prothombin time
Measurement: IC50 = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 519.05, ALogP 4.11, HBA 8, HBD 1, PSA 84, QED 0.51
Compound (SMILES): NC(=O)c1ccc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-n2nccn2)c1
InChIKey: CAPOVEGNVPHPNW-DLBZAZTESA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) using 5-Fluo-Ahx-GAPDYENLQELNKK-Amide as substrate after 60 mins by microfluidic mobility shift assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 392.47, ALogP 2.19, HBA 8, HBD 4, PSA 136.77, QED 0.5
Compound (SMILES): NC(=O)c1ccc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc2cc[nH]c12
InChIKey: KPYOXUIJDUDMCZ-LSDHHAIUSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) using 5-Fluo-Ahx-GAPDYENLQELNKK-Amide as substrate after 60 mins by microfluidic mobility shift assay
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 364.45, ALogP 3.09, HBA 5, HBD 5, PSA 121.85, QED 0.48
Compound (SMILES): NC(=O)c1ncc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-n2nccn2)c1
InChIKey: LNSHRRIZLHPDEU-LSDHHAIUSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in anti-igM stimulated human Ramos B cells assessed as phospho-BLNK level preincubated for 30 mins followed by anti-IgM stimulation measured after 15 mins by flow cytometric analysis
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 393.46, ALogP 1.58, HBA 9, HBD 4, PSA 149.66, QED 0.49
Compound (SMILES): NC(=O)c1ncc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc2cc[nH]c12
InChIKey: DSWIMSKPKNDUFL-QWHCGFSZSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in anti-igM stimulated human Ramos B cells assessed as phospho-BLNK level preincubated for 30 mins followed by anti-IgM stimulation measured after 15 mins by flow cytometric analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 365.44, ALogP 2.48, HBA 6, HBD 5, PSA 134.74, QED 0.47
Compound (SMILES): NC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-n2nccn2)c1
InChIKey: QYUNZLTYDOGJCE-UONOGXRCSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in anti-igM stimulated human Ramos B cells assessed as phospho-BLNK level preincubated for 30 mins followed by anti-IgM stimulation measured after 15 mins by flow cytometric analysis
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 394.44, ALogP 0.98, HBA 10, HBD 4, PSA 162.55, QED 0.48
Compound (SMILES): NC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc2cc[nH]c12
InChIKey: FPQNRXITKTZFMF-NWDGAFQWSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Competitive binding affinity to human SLK
Measurement: Kd = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 366.43, ALogP 1.88, HBA 7, HBD 5, PSA 147.63, QED 0.46
Compound (SMILES): NC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc2[nH]ccc12
InChIKey: PSQMUQFRXXYSAM-SMDDNHRTSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in anti-CD32 stimulated CD14+ human monocytes assessed as phospho-SLP76 level preincubated for 30 mins followed by anti-CD32 stimulation measured after 5 mins by flow cytometric analysis
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 366.43, ALogP 1.88, HBA 7, HBD 5, PSA 147.63, QED 0.46
Compound (SMILES): NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc2cc[nH]c12
InChIKey: ZACSPUGCHCKXGT-UONOGXRCSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in anti-igM stimulated human Ramos B cells assessed as phospho-BLNK level preincubated for 30 mins followed by anti-IgM stimulation measured after 15 mins by flow cytometric analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 365.44, ALogP 2.48, HBA 6, HBD 5, PSA 134.74, QED 0.47
Compound (SMILES): CCOc1ccc(Cl)cc1[C@H]1C[C@@H]1CN.Cl
InChIKey: NBUQRQMERYFRAJ-SCYNACPDSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 1215 nM (pChEMBL 5.920000076293945)
Descriptors: MW 225.72, ALogP 2.8, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): CC(C)Oc1ccc(Cl)cc1[C@H]1C[C@@H]1CN.O=C(O)C(F)(F)F
InChIKey: AJBKKZIFZNPAEH-XQKZEKTMSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 4002 nM (pChEMBL 5.400000095367432)
Descriptors: MW 239.75, ALogP 3.19, HBA 2, HBD 1, PSA 35.25, QED 0.88
Compound (SMILES): C=CCOc1ccc(Cl)cc1[C@H]1C[C@@H]1CN.O=C(O)C(F)(F)F
InChIKey: BVQUTZSFPJRZCS-XQKZEKTMSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5-HT2B receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 2211 nM (pChEMBL 5.659999847412109)
Descriptors: MW 237.73, ALogP 2.97, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): C#CCOc1ccc(Cl)cc1[C@H]1C[C@@H]1CN.Cl
InChIKey: QCEINVVRTQMVPV-XQKZEKTMSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 1005 nM (pChEMBL 6)
Descriptors: MW 235.71, ALogP 2.41, HBA 2, HBD 1, PSA 35.25, QED 0.81
Compound (SMILES): C=C(F)COc1ccc(Cl)cc1[C@H]1C[C@@H]1CN.Cl
InChIKey: SQRGDUIVPQUHPV-XQKZEKTMSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5-HT2B receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 1688 nM (pChEMBL 5.769999980926514)
Descriptors: MW 255.72, ALogP 3.26, HBA 2, HBD 1, PSA 35.25, QED 0.88
Compound (SMILES): C=C(C)COc1ccc(Cl)cc1[C@H]1C[C@@H]1CN.Cl
InChIKey: WDRQFVHWRDQRMK-IYJPBCIQSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 903 nM (pChEMBL 6.039999961853027)
Descriptors: MW 251.76, ALogP 3.36, HBA 2, HBD 1, PSA 35.25, QED 0.81
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1cc(Cl)ccc1OCCF
InChIKey: XHNQQEONWOZBRI-SCYNACPDSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5-HT2B receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 632 nM (pChEMBL 6.199999809265137)
Descriptors: MW 243.71, ALogP 2.75, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): Cl.NC[C@@H]1C[C@H]1c1cc(Cl)ccc1OCC(F)F
InChIKey: USCGTJANXHQSTR-DKXTVVGFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 1305 nM (pChEMBL 5.880000114440918)
Descriptors: MW 261.7, ALogP 3.05, HBA 2, HBD 1, PSA 35.25, QED 0.88
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1cc(Cl)ccc1OCC(F)F
InChIKey: USCGTJANXHQSTR-JXLXBRSFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 1811 nM (pChEMBL 5.739999771118164)
Descriptors: MW 261.7, ALogP 3.05, HBA 2, HBD 1, PSA 35.25, QED 0.88
Compound (SMILES): CCCOc1ccc(F)cc1[C@H]1C[C@@H]1CN.Cl
InChIKey: WCMNEDKJLDBTFC-XQKZEKTMSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 1025 nM (pChEMBL 5.989999771118164)
Descriptors: MW 223.29, ALogP 2.68, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): C=CCOc1ccc(F)cc1[C@H]1C[C@@H]1CN.Cl
InChIKey: MNIAWGCBQVLINM-XQKZEKTMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin)
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 221.27, ALogP 2.45, HBA 2, HBD 1, PSA 35.25, QED 0.78
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1cc(F)ccc1OCCF
InChIKey: RJWLRXULSMGYPC-SCYNACPDSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity to adrenergic alpha-2A receptor (unknown origin)
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 227.25, ALogP 2.24, HBA 2, HBD 1, PSA 35.25, QED 0.84
Compound (SMILES): CC1(C)Oc2cc([C@]34CC5CC(C[C@@](C(=O)O)(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: PBZPGEVPUVOGBK-XLLBBBSTSA-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
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 426.55, ALogP 4.73, HBA 4, HBD 3, PSA 86.99, QED 0.64
Compound (SMILES): CC1(C)Oc2cc([C@]34CC5CC(C[C@@](C(N)=O)(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: HVKFOCFHAVNCJA-XLLBBBSTSA-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
Measurement: Ki = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 425.57, ALogP 4.13, HBA 4, HBD 3, PSA 92.78, QED 0.66
Compound (SMILES): COC(=O)N[C@]12CC3CC(C1)C[C@](c1cc(O)c4c(c1)OC(C)(C)[C@@H]1CC[C@@H](O)C[C@@H]41)(C3)C2
InChIKey: RMRPPULJEONUHI-KCRMERNJSA-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
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 455.6, ALogP 4.75, HBA 5, HBD 3, PSA 88.02, QED 0.6
Compound (SMILES): CC1(C)Oc2cc([C@]34CC5CC(C[C@@](C#N)(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: GJLVVEJNRSZPHK-CVTFBFMWSA-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
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 407.55, ALogP 5.17, HBA 4, HBD 2, PSA 73.48, QED 0.67
Compound (SMILES): CC1(C)Oc2cc([C@]34CC5CC(C[C@@](N)(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: VXFUZOCYTLRTCW-DYFWBJGBSA-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
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 397.56, ALogP 4.36, HBA 4, HBD 3, PSA 75.71, QED 0.66