lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CC(=O)N2[C@H](c3ccc(Cl)cc3Cl)c3[nH]c4ccccc4c3C[C@@H]2C1=O
InChIKey: WBGVPZLWIBDIPP-YLJYHZDGSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 414.29, ALogP 3.79, HBA 2, HBD 1, PSA 56.41, QED 0.66
Compound (SMILES): CN1CC(=O)N2[C@@H](c3ccc(Cl)cc3Cl)c3[nH]c4ccccc4c3C[C@@H]2C1=O
InChIKey: WBGVPZLWIBDIPP-XLIONFOSSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 414.29, ALogP 3.79, HBA 2, HBD 1, PSA 56.41, QED 0.66
Compound (SMILES): CN1CC(=O)N2[C@@H](c3ccc(Cl)cc3Cl)c3[nH]c4ccccc4c3C[C@H]2C1=O
InChIKey: WBGVPZLWIBDIPP-PXNSSMCTSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 414.29, ALogP 3.79, HBA 2, HBD 1, PSA 56.41, QED 0.66
Compound (SMILES): CN1CC(=O)N2[C@H](c3ccc(Cl)cc3Cl)c3[nH]c4ccccc4c3C[C@H]2C1=O
InChIKey: WBGVPZLWIBDIPP-FXAWDEMLSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 414.29, ALogP 3.79, HBA 2, HBD 1, PSA 56.41, QED 0.66
Compound (SMILES): CCN1CC(=O)N2[C@H](c3ccc(Cl)cc3Cl)c3[nH]c4ccccc4c3C[C@@H]2C1=O
InChIKey: PFUKSWGPHRDSII-WIYYLYMNSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 428.32, ALogP 4.18, HBA 2, HBD 1, PSA 56.41, QED 0.67
Compound (SMILES): CCN1CC(=O)N2[C@@H](c3ccc(Cl)cc3Cl)c3[nH]c4ccccc4c3C[C@@H]2C1=O
InChIKey: PFUKSWGPHRDSII-NQIIRXRSSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 428.32, ALogP 4.18, HBA 2, HBD 1, PSA 56.41, QED 0.67
Compound (SMILES): CCN1CC(=O)N2[C@@H](c3ccc(Cl)cc3Cl)c3[nH]c4ccccc4c3C[C@H]2C1=O
InChIKey: PFUKSWGPHRDSII-RXVVDRJESA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 428.32, ALogP 4.18, HBA 2, HBD 1, PSA 56.41, QED 0.67
Compound (SMILES): CCN1CC(=O)N2[C@H](c3ccc(Cl)cc3Cl)c3[nH]c4ccccc4c3C[C@H]2C1=O
InChIKey: PFUKSWGPHRDSII-GHTZIAJQSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 428.32, ALogP 4.18, HBA 2, HBD 1, PSA 56.41, QED 0.67
Compound (SMILES): CCN1CC(=O)N2[C@H](c3ccc(Cl)c(Cl)c3)c3[nH]c4ccccc4c3C[C@@H]2C1=O
InChIKey: IGVWGAIUCZQZHY-WIYYLYMNSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 428.32, ALogP 4.18, HBA 2, HBD 1, PSA 56.41, QED 0.67
Compound (SMILES): CCN1CC(=O)N2[C@@H](c3ccc(Cl)c(Cl)c3)c3[nH]c4ccccc4c3C[C@H]2C1=O
InChIKey: IGVWGAIUCZQZHY-RXVVDRJESA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 428.32, ALogP 4.18, HBA 2, HBD 1, PSA 56.41, QED 0.67
Compound (SMILES): CCN1CC(=O)N2[C@H](c3ccc(Cl)c(Cl)c3)c3[nH]c4ccccc4c3C[C@H]2C1=O
InChIKey: IGVWGAIUCZQZHY-GHTZIAJQSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 428.32, ALogP 4.18, HBA 2, HBD 1, PSA 56.41, QED 0.67
Compound (SMILES): CCCCN1CC(=O)N2[C@H](c3ccc(Cl)cc3Cl)c3[nH]c4ccccc4c3C[C@@H]2C1=O
InChIKey: ZORNVYAPRFZAHP-NFBKMPQASA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 456.37, ALogP 4.96, HBA 2, HBD 1, PSA 56.41, QED 0.6
Compound (SMILES): CCCCN1CC(=O)N2[C@@H](c3ccc(Cl)cc3Cl)c3[nH]c4ccccc4c3C[C@@H]2C1=O
InChIKey: ZORNVYAPRFZAHP-OFNKIYASSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 456.37, ALogP 4.96, HBA 2, HBD 1, PSA 56.41, QED 0.6
Compound (SMILES): CCCCN1CC(=O)N2[C@@H](c3ccc(Cl)cc3Cl)c3[nH]c4ccccc4c3C[C@H]2C1=O
InChIKey: ZORNVYAPRFZAHP-REWPJTCUSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 4460 nM (pChEMBL 5.349999904632568)
Descriptors: MW 456.37, ALogP 4.96, HBA 2, HBD 1, PSA 56.41, QED 0.6
Compound (SMILES): CCCCN1CC(=O)N2[C@H](c3ccc(Cl)cc3Cl)c3[nH]c4ccccc4c3C[C@H]2C1=O
InChIKey: ZORNVYAPRFZAHP-NZQKXSOJSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 456.37, ALogP 4.96, HBA 2, HBD 1, PSA 56.41, QED 0.6
Compound (SMILES): CC(C)(C)N1CC(=O)N2[C@H](c3ccc(Cl)cc3Cl)c3[nH]c4ccccc4c3C[C@@H]2C1=O
InChIKey: TZLRBFBVBXLJGZ-DENIHFKCSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 456.37, ALogP 4.96, HBA 2, HBD 1, PSA 56.41, QED 0.56
Compound (SMILES): CC(C)(C)N1CC(=O)N2[C@@H](c3ccc(Cl)cc3Cl)c3[nH]c4ccccc4c3C[C@@H]2C1=O
InChIKey: TZLRBFBVBXLJGZ-KNQAVFIVSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 456.37, ALogP 4.96, HBA 2, HBD 1, PSA 56.41, QED 0.56
Compound (SMILES): CC(C)(C)N1CC(=O)N2[C@@H](c3ccc(Cl)cc3Cl)c3[nH]c4ccccc4c3C[C@H]2C1=O
InChIKey: TZLRBFBVBXLJGZ-UGKGYDQZSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 456.37, ALogP 4.96, HBA 2, HBD 1, PSA 56.41, QED 0.56
Compound (SMILES): CC(C)(C)N1CC(=O)N2[C@H](c3ccc(Cl)c(Cl)c3)c3[nH]c4ccccc4c3C[C@H]2C1=O
InChIKey: FAJQXZDDJBXFSQ-SIKLNZKXSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 456.37, ALogP 4.96, HBA 2, HBD 1, PSA 56.41, QED 0.56
Compound (SMILES): Cc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2-c2cn(CCCC(=O)Nc3ccc(Br)c4ccccc34)nn2)cc1
InChIKey: OXLSWNPWRYJXGN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of recombinant LyP assessed as hydrolysis of DiFMUP
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 625.48, ALogP 7.41, HBA 7, HBD 3, PSA 130.48, QED 0.16
Compound (SMILES): COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2-c2cn(CCCC(=O)Nc3cccc4ccccc34)nn2)cc1
InChIKey: LVGFRMIIXODOEQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of recombinant LyP assessed as hydrolysis of DiFMUP
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 562.58, ALogP 6.34, HBA 8, HBD 3, PSA 139.71, QED 0.19
Compound (SMILES): COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2-c2cn(CCCC(=O)Nc3ccc([N+](=O)[O-])c4ccccc34)nn2)cc1
InChIKey: IUXMKMPHTAJRLN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of recombinant LyP assessed as hydrolysis of DiFMUP
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 607.58, ALogP 6.25, HBA 10, HBD 3, PSA 182.85, QED 0.12
Compound (SMILES): Cc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2-c2cn(CCCC(=O)Nc3ccc(Cl)c4ccccc34)nn2)cc1
InChIKey: SFPAQPMKUYAZGZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of recombinant LyP assessed as hydrolysis of DiFMUP
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 581.03, ALogP 7.3, HBA 7, HBD 3, PSA 130.48, QED 0.17
Compound (SMILES): Cc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2-c2cn(CCCC(=O)Nc3cccc4ccccc34)nn2)cc1
InChIKey: XKVWTVIOHRIVIZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of recombinant LyP assessed as hydrolysis of DiFMUP
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 546.58, ALogP 6.64, HBA 7, HBD 3, PSA 130.48, QED 0.19
Compound (SMILES): Cc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2-c2cn(CCCC(=O)Nc3ccc4ccc5cccc6ccc3c4c56)nn2)cc1
InChIKey: VLAIUQHUWOOZAT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of recombinant LyP assessed as hydrolysis of DiFMUP
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 620.67, ALogP 8.39, HBA 7, HBD 3, PSA 130.48, QED 0.15
Compound (SMILES): COc1ccc2nc(NC(=O)CCCn3cc(-c4c(-c5cccc(C)c5)oc5cc(O)c(C(=O)O)cc45)nn3)sc2c1
InChIKey: BEWNGQMBEVZWOA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of recombinant LyP assessed as hydrolysis of DiFMUP
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 583.63, ALogP 6.11, HBA 10, HBD 3, PSA 152.6, QED 0.18
Compound (SMILES): O=C(CCCn1cc(-c2c(-c3ccccc3)oc3cc(O)c(C(=O)O)cc23)nn1)Nc1ccc(Cl)c2ccccc12
InChIKey: HIENJFMWBLFVEQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of recombinant LyP assessed as hydrolysis of DiFMUP
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 567, ALogP 6.99, HBA 7, HBD 3, PSA 130.48, QED 0.18
Compound (SMILES): Cc1cccc(-c2oc3cc(O)c(C(=O)O)cc3c2-c2cn(CCCC(=O)Nc3nc4ccc(F)cc4s3)nn2)c1
InChIKey: JWWWRDDHQLZPOL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of recombinant LyP assessed as hydrolysis of DiFMUP
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 571.59, ALogP 6.24, HBA 9, HBD 3, PSA 143.37, QED 0.19
Compound (SMILES): Cc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2-c2cn(CCCC(=O)Nc3ccc([N+](=O)[O-])c4ccccc34)nn2)cc1
InChIKey: OJHNBQYJGSLFIF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of recombinant LyP assessed as hydrolysis of DiFMUP
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 591.58, ALogP 6.55, HBA 9, HBD 3, PSA 173.62, QED 0.12
Compound (SMILES): Cc1cccc(-c2oc3cc(O)c(C(=O)O)cc3c2-c2cn(CCCC(=O)Nc3ccccc3)nn2)c1
InChIKey: IPLHXTQXRSBRTL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of recombinant LyP assessed as hydrolysis of DiFMUP
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 496.52, ALogP 5.49, HBA 7, HBD 3, PSA 130.48, QED 0.26
Compound (SMILES): Cc1cccc(-c2oc3cc(O)c(C(=O)O)cc3c2-c2cn(CCCC(=O)NCc3ccccc3)nn2)c1
InChIKey: JLSVVQJKTABYRB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of recombinant LyP assessed as hydrolysis of DiFMUP
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 510.55, ALogP 5.17, HBA 7, HBD 3, PSA 130.48, QED 0.25
Compound (SMILES): O=C(CCCn1cc(-c2c(-c3ccccc3)oc3cc(O)c(C(=O)O)cc23)nn1)Nc1ccc(Br)c2ccccc12
InChIKey: RCFXXZPHWUVKNW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of recombinant LyP assessed as hydrolysis of DiFMUP
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 611.45, ALogP 7.1, HBA 7, HBD 3, PSA 130.48, QED 0.17
Compound (SMILES): O=C(CCCn1cc(-c2c(-c3ccccc3)oc3cc(O)c(C(=O)O)cc23)nn1)NCc1ccccc1
InChIKey: QJBDGQOUWILHMC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of recombinant LyP assessed as hydrolysis of DiFMUP
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 496.52, ALogP 4.86, HBA 7, HBD 3, PSA 130.48, QED 0.27
Compound (SMILES): O=C(Cn1cc(-c2c(-c3ccccc3)oc3cc(O)c(C(=O)O)cc23)nn1)Nc1cccc2ccccc12
InChIKey: DGPJPGIEQRCUGI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of recombinant LyP assessed as hydrolysis of DiFMUP
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 504.5, ALogP 5.55, HBA 7, HBD 3, PSA 130.48, QED 0.27
Compound (SMILES): Cc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2-c2cn(CCCC(=O)NC3CCCCC3)nn2)cc1
InChIKey: ZRWLFPIOUVCPTH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of recombinant LyP assessed as hydrolysis of DiFMUP
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 502.57, ALogP 5.3, HBA 7, HBD 3, PSA 130.48, QED 0.3
Compound (SMILES): O=C(CCn1cc(-c2c(-c3ccccc3)oc3cc(O)c(C(=O)O)cc23)nn1)Nc1cccc2ccccc12
InChIKey: CYXSZWVARQVDEB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of recombinant LyP assessed as hydrolysis of DiFMUP
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 518.53, ALogP 5.94, HBA 7, HBD 3, PSA 130.48, QED 0.24
Compound (SMILES): Cc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2-c2cn(CCCC(=O)NCc3ccccc3)nn2)cc1
InChIKey: PVRVABRFKYLIFH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of recombinant LyP assessed as hydrolysis of DiFMUP
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 510.55, ALogP 5.17, HBA 7, HBD 3, PSA 130.48, QED 0.25
Compound (SMILES): Cc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2-c2cn(CCCC(=O)Nc3cccc4cccnc34)nn2)cc1
InChIKey: ZCRALCUGDMSCHH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of recombinant LyP assessed as hydrolysis of DiFMUP
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 547.57, ALogP 6.04, HBA 8, HBD 3, PSA 143.37, QED 0.21
Compound (SMILES): Cc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2-c2cn(CC(=O)Nc3cccc4ccccc34)nn2)cc1
InChIKey: GSZQCUAPZOIXBJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of recombinant LyP assessed as hydrolysis of DiFMUP
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 518.53, ALogP 5.86, HBA 7, HBD 3, PSA 130.48, QED 0.25
Compound (SMILES): Cc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2-c2cn(CCC(=O)Nc3cccc4ccccc34)nn2)cc1
InChIKey: JOVJFFVTVUVKRS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of recombinant LyP assessed as hydrolysis of DiFMUP
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 532.56, ALogP 6.25, HBA 7, HBD 3, PSA 130.48, QED 0.22
Compound (SMILES): O=C(CCCn1cc(-c2c(-c3ccccc3)oc3cc(O)c(C(=O)O)cc23)nn1)Nc1ccc([N+](=O)[O-])c2ccccc12
InChIKey: GUKCYFQMOYZAPP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of recombinant LyP assessed as hydrolysis of DiFMUP
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 577.55, ALogP 6.24, HBA 9, HBD 3, PSA 173.62, QED 0.13
Compound (SMILES): Cc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2-c2cn(CCCCCC(=O)Nc3cccc4ccccc34)nn2)cc1
InChIKey: IIILGAMSEDJWAF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of recombinant LyP assessed as hydrolysis of DiFMUP
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 574.64, ALogP 7.42, HBA 7, HBD 3, PSA 130.48, QED 0.15
Compound (SMILES): Cc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2-c2cn(CCCCC(=O)Nc3cccc4ccccc34)nn2)cc1
InChIKey: FUXVXBNGIYXNNV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of recombinant LyP assessed as hydrolysis of DiFMUP
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 560.61, ALogP 7.03, HBA 7, HBD 3, PSA 130.48, QED 0.16
Compound (SMILES): O=C(CCCCn1cc(-c2c(-c3ccccc3)oc3cc(O)c(C(=O)O)cc23)nn1)Nc1cccc2ccccc12
InChIKey: CTBUVFZYHJZKMG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of recombinant LyP assessed as hydrolysis of DiFMUP
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 546.58, ALogP 6.72, HBA 7, HBD 3, PSA 130.48, QED 0.17
Compound (SMILES): Cc1cccc(-c2oc3cc(O)c(C(=O)O)cc3c2-c2cn(CCCC(=O)Nc3ccccc3[N+](=O)[O-])nn2)c1
InChIKey: NLEZWGUTQJDOKY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of recombinant LyP assessed as hydrolysis of DiFMUP
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 541.52, ALogP 5.4, HBA 9, HBD 3, PSA 173.62, QED 0.16
Compound (SMILES): O=C(CCCCCn1cc(-c2c(-c3ccccc3)oc3cc(O)c(C(=O)O)cc23)nn1)Nc1cccc2ccccc12
InChIKey: VYMHCGZOHIDWKL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of recombinant LyP assessed as hydrolysis of DiFMUP
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 560.61, ALogP 7.11, HBA 7, HBD 3, PSA 130.48, QED 0.15
Compound (SMILES): O=C(CCCn1cc(-c2c(-c3ccccc3)oc3cc(O)c(C(=O)O)cc23)nn1)NC1CCCCC1
InChIKey: BKKPPDAOWWNDRJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of recombinant LyP assessed as hydrolysis of DiFMUP
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 488.54, ALogP 4.99, HBA 7, HBD 3, PSA 130.48, QED 0.32
Compound (SMILES): O=C(CCCn1cc(-c2c(-c3ccccc3)oc3cc(O)c(C(=O)O)cc23)nn1)Nc1cccc2cccnc12
InChIKey: VHSZXCZCCWOTGW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of recombinant LyP assessed as hydrolysis of DiFMUP
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 533.54, ALogP 5.73, HBA 8, HBD 3, PSA 143.37, QED 0.23
Compound (SMILES): Cc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2-c2cn(CCCC(=O)Nc3ccc4ccccc4c3)nn2)cc1
InChIKey: QQVYSVDQKHFSRT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of recombinant LyP assessed as hydrolysis of DiFMUP
Measurement: IC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 546.58, ALogP 6.64, HBA 7, HBD 3, PSA 130.48, QED 0.19
Compound (SMILES): O=C(CCCn1cc(-c2c(-c3ccccc3)oc3cc(O)c(C(=O)O)cc23)nn1)Nc1ccc2ccccc2c1
InChIKey: SARXQVWGSXSTHJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of recombinant LyP assessed as hydrolysis of DiFMUP
Measurement: IC50 = 3840 nM (pChEMBL 5.420000076293945)
Descriptors: MW 532.56, ALogP 6.33, HBA 7, HBD 3, PSA 130.48, QED 0.21
Compound (SMILES): COC(=O)c1cc2c(-c3cn(CCCC(=O)Nc4ccc(Cl)c5ccccc45)nn3)c(-c3ccccc3)oc2cc1O
InChIKey: VIQIQUWPONEFLM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of recombinant LyP assessed as hydrolysis of DiFMUP
Measurement: IC50 = 4860 nM (pChEMBL 5.309999942779541)
Descriptors: MW 581.03, ALogP 7.08, HBA 8, HBD 2, PSA 119.48, QED 0.18
Compound (SMILES): Cc1cccc(-c2oc3cc(O)c(C(=O)O)cc3c2-c2cn(CCC(=O)Nc3cccc4ccccc34)nn2)c1
InChIKey: VHGOBKBQZICRNB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of recombinant LyP assessed as hydrolysis of DiFMUP
Measurement: IC50 = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 532.56, ALogP 6.25, HBA 7, HBD 3, PSA 130.48, QED 0.22
Compound (SMILES): Cc1cccc(-c2oc3cc(O)c(C(=O)O)cc3c2-c2cn(CCCC(=O)Nc3cccc4ccccc34)nn2)c1
InChIKey: IWDSSIJCEVPZDC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of recombinant LyP assessed as hydrolysis of DiFMUP
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 546.58, ALogP 6.64, HBA 7, HBD 3, PSA 130.48, QED 0.19
Compound (SMILES): COc1cc(CCCOC(=O)C2CCCCN2S(=O)(=O)c2cccc(N)c2)cc(OC)c1OC
InChIKey: XAGPISNWGGUKIZ-UHFFFAOYSA-N
Target: Outer membrane protein MIP (SINGLE PROTEIN), Legionella pneumophila
UniProt: Q70YI1
Assay: Inhibition of PPIase activity of Legionella pneumophila MIP protein expressed in Escherichia coli by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 492.59, ALogP 3.01, HBA 8, HBD 1, PSA 117.39, QED 0.31
Compound (SMILES): CCC(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCc1ccccc1)c1ccccc1
InChIKey: IAJGGCXCYVPYCQ-UHFFFAOYSA-N
Target: Outer membrane protein MIP (SINGLE PROTEIN), Legionella pneumophila
UniProt: Q70YI1
Assay: Inhibition of PPIase activity of Legionella pneumophila MIP protein expressed in Escherichia coli by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.56, ALogP 4.9, HBA 4, HBD 0, PSA 63.68, QED 0.42
Compound (SMILES): CCC(C)C(=O)C(=O)N1CCCCC1C(=O)OCCCc1cc(OC)c(OC)c(OC)c1
InChIKey: UBCICOPKLTVUSO-UHFFFAOYSA-N
Target: Outer membrane protein MIP (SINGLE PROTEIN), Legionella pneumophila
UniProt: Q70YI1
Assay: Inhibition of PPIase activity of Legionella pneumophila MIP protein expressed in Escherichia coli by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.54, ALogP 3.18, HBA 7, HBD 0, PSA 91.37, QED 0.29
Compound (SMILES): COc1cc(CCCOC(=O)C2CCCCN2S(=O)(=O)Cc2ccccc2)cc(OC)c1OC
InChIKey: WUVVOAPMLQTLBJ-UHFFFAOYSA-N
Target: Outer membrane protein MIP (SINGLE PROTEIN), Legionella pneumophila
UniProt: Q70YI1
Assay: Inhibition of PPIase activity of Legionella pneumophila MIP protein expressed in Escherichia coli by spectrophotometry
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 491.61, ALogP 3.57, HBA 7, HBD 0, PSA 91.37, QED 0.35
Compound (SMILES): COc1cc(CCCOC(=O)C2CCCCN2S(=O)(=O)c2ccccc2)cc(OC)c1OC
InChIKey: XBIYZGKJCKMSQW-UHFFFAOYSA-N
Target: Outer membrane protein MIP (SINGLE PROTEIN), Legionella pneumophila
UniProt: Q70YI1
Assay: Inhibition of PPIase activity of Legionella pneumophila MIP protein expressed in Escherichia coli by spectrophotometry
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 477.58, ALogP 3.43, HBA 7, HBD 0, PSA 91.37, QED 0.38
Compound (SMILES): O=C(OCCCc1cccnc1)C1CCCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: XAAHWACETUTGKH-UHFFFAOYSA-N
Target: Outer membrane protein MIP (SINGLE PROTEIN), Legionella pneumophila
UniProt: Q70YI1
Assay: Inhibition of PPIase activity of Legionella pneumophila MIP protein expressed in Escherichia coli by spectrophotometry
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 433.49, ALogP 2.71, HBA 7, HBD 0, PSA 119.71, QED 0.27
Compound (SMILES): COc1cc(CCCOC(=O)C2CCCCN2S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc(OC)c1OC
InChIKey: YOGCBRIXGCBQIJ-UHFFFAOYSA-N
Target: Outer membrane protein MIP (SINGLE PROTEIN), Legionella pneumophila
UniProt: Q70YI1
Assay: Inhibition of PPIase activity of Legionella pneumophila MIP protein expressed in Escherichia coli by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 522.58, ALogP 3.34, HBA 9, HBD 0, PSA 134.51, QED 0.19
Compound (SMILES): Nc1cccc(S(=O)(=O)N2CCCCC2C(=O)OCCCc2cccnc2)c1
InChIKey: KIHNEFUZIVKXTN-UHFFFAOYSA-N
Target: Outer membrane protein MIP (SINGLE PROTEIN), Legionella pneumophila
UniProt: Q70YI1
Assay: Inhibition of PPIase activity of Legionella pneumophila MIP protein expressed in Escherichia coli by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.5, ALogP 2.38, HBA 6, HBD 1, PSA 102.59, QED 0.43
Compound (SMILES): CC(C)(O)C(=O)N1CCN(c2ccc(C(F)(F)F)c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2)CC1
InChIKey: CLGRAWDGLMENOD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged Jak1 expressed in insect cells using 70 uM ATP
Measurement: IC50 = 1017 nM (pChEMBL 5.989999771118164)
Descriptors: MW 526.52, ALogP 3.17, HBA 5, HBD 3, PSA 105.74, QED 0.45
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1cc(F)ccc1C(F)(F)F
InChIKey: BINXNLWGCFGBLQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged Jak1 expressed in insect cells using 70 uM ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.29, ALogP 3.89, HBA 2, HBD 2, PSA 61.96, QED 0.53
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1cc(N2CCNCC2)ccc1C(F)(F)F
InChIKey: KSWPVLJUULLKJR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged Jak1 expressed in insect cells using 70 uM ATP
Measurement: IC50 = 737 nM (pChEMBL 6.130000114440918)
Descriptors: MW 440.43, ALogP 3.16, HBA 4, HBD 3, PSA 77.23, QED 0.55
Compound (SMILES): CN(C)c1ccc(C(F)(F)F)c(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c1
InChIKey: LEYNTKLXQDXVGJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged Jak1 expressed in insect cells using 70 uM ATP
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 399.37, ALogP 3.82, HBA 3, HBD 2, PSA 65.2, QED 0.66
Compound (SMILES): O=CN1CCN(c2ccc(C(F)(F)F)c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2)CC1
InChIKey: IKLXBNGCTJXQCF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged Jak1 expressed in insect cells using 70 uM ATP
Measurement: IC50 = 754 nM (pChEMBL 6.119999885559082)
Descriptors: MW 468.44, ALogP 3.03, HBA 4, HBD 2, PSA 85.51, QED 0.46
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1cc(N2CCOCC2)ccc1C(F)(F)F
InChIKey: DPLZZZQSNRTCJY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged Jak1 expressed in insect cells using 70 uM ATP
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 441.41, ALogP 3.59, HBA 4, HBD 2, PSA 74.43, QED 0.61
Compound (SMILES): CC(C)C[C@H](NC(=O)CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCS(C)(=O)=O)C(N)=O
InChIKey: OUPXSLGGCPUZJJ-SARDKLJWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of human tachykinin NK1 receptor
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 1393.68
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](Cc4ccc(O)cc4)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC1=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](CO)NC3=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N2
InChIKey: FDQZTPPHJRQRQQ-NZPQQUJLSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 expressed HEK293 cells assessed as inhibition of calcium flux by FLIPR assay in presence of 4 mM of potassium
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 3037.4
Compound (SMILES): COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(O[C@@H]4O[C@@H]([C@H](O)CO)CO[C@@H]4OC)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIKey: GVKXFVCXBFGBCD-GTDORJALSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of NF-kappaB p65 isolated from nuclear extract of human HeLa cells assessed as blockade of binding to biotinylated consesus sequence by chemiluminescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 654.67, ALogP 1.57, HBA 13, HBD 4, PSA 171.83, QED 0.23
Compound (SMILES): CC(C)(O)[C@@H]1CC[C@@]2(O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@H]5CC[C@]43C)[C@H]2O1
InChIKey: NNNRTJSRGAXLIH-MTSNUVQISA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of NF-kappaB p65 isolated from nuclear extract of human HeLa cells assessed as blockade of binding to biotinylated consesus sequence by chemiluminescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 460.7, ALogP 5.67, HBA 4, HBD 2, PSA 66.76, QED 0.53
Compound (SMILES): CC(C)(O)[C@@H]1CC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CCC(=O)OC(C)(C)[C@@H]4CC[C@]23C)O1
InChIKey: ZHWDSUNHEWADAB-UJTCPHDRSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of NF-kappaB p65 isolated from nuclear extract of human HeLa cells assessed as blockade of binding to biotinylated consesus sequence by chemiluminescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 474.73, ALogP 6.68, HBA 4, HBD 1, PSA 55.76, QED 0.45
Compound (SMILES): CC(C)(O)[C@@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CCC(=O)OC(C)(C)[C@@H]4CC[C@]23C)O1
InChIKey: ZHWDSUNHEWADAB-YUOZJKDKSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of NF-kappaB p65 isolated from nuclear extract of human HeLa cells assessed as blockade of binding to biotinylated consesus sequence by chemiluminescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 474.73, ALogP 6.68, HBA 4, HBD 1, PSA 55.76, QED 0.45
Compound (SMILES): CC(C)C1=CC2=C(CO)C(=O)C[C@@H](O)[C@]2(C)CC1
InChIKey: ARYHWGXGRJYLNK-HUUCEWRRSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of NF-kappaB p65 isolated from nuclear extract of human HeLa cells assessed as blockade of binding to biotinylated consesus sequence by chemiluminescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 250.34, ALogP 1.99, HBA 3, HBD 2, PSA 57.53, QED 0.79
Compound (SMILES): CN[C@H]1CCC2=CC3=CC[C@]4(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]4(C)[C@@H]3CC[C@H]2C1(C)C
InChIKey: UFOMWAWIEKKLJS-KBVVDYDXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE by Ellman's method
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 414.68, ALogP 5.02, HBA 3, HBD 2, PSA 35.5, QED 0.68
Compound (SMILES): CC(=O)O[C@@H]1C[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(CO)[C@@H](NC(=O)c5ccccc5)C=C[C@]4(O)CC3=CC[C@]2(C)[C@H]1[C@H](C)N(C)C
InChIKey: SQULXMOMDPJQNT-QCFSPYGNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE by Ellman's method
Measurement: IC50 = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 578.79, ALogP 4.75, HBA 6, HBD 3, PSA 99.1, QED 0.33
Compound (SMILES): CC(=O)O[C@@H]1C[C@@]2(C)[C@@H]3C[C@H]4OC[C@@]5(C)[C@@H](NC(=O)c6ccccc6)C=C[C@@](O)(CC3=CC[C@]2(C)[C@H]1[C@H](C)N(C)C)[C@@H]45
InChIKey: VCPJZJYGJJULKC-YWIVKCBASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE by Ellman's method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 576.78, ALogP 4.76, HBA 6, HBD 2, PSA 88.1, QED 0.39
Compound (SMILES): CC(=O)O[C@H]1C[C@@H]2C(=CC[C@]3(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]23C)C[C@@]23O[C@@H]2[C@H]2OC[C@](C)([C@H]2NC(=O)c2ccccc2)[C@H]13
InChIKey: OMPGPMBHVLLRMF-FGCNPPJOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE by Ellman's method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 592.78, ALogP 3.97, HBA 7, HBD 2, PSA 100.63, QED 0.3
Compound (SMILES): C[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4[C@]5(C)CO[C@]4(C=C[C@@H]5NC(=O)c4ccccc4)CC3=CC[C@]12C)N(C)C
InChIKey: FBMFMDSVTBIJPB-CKTRUMDJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE by Ellman's method
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 534.74, ALogP 4.19, HBA 5, HBD 3, PSA 82.03, QED 0.5
Compound (SMILES): C[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3C=C[C@H]4C(C)(C)[C@@H](N(C)C)[C@H](O)C[C@@]45C[C@@]35CC[C@]12C)N(C)C
InChIKey: KQPMIGNYSJUHRD-VQKBPVDWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE by Ellman's method
Measurement: IC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 444.7, ALogP 4.02, HBA 4, HBD 2, PSA 46.94, QED 0.65
Compound (SMILES): C[C@@H]1[C@@H]2CC[C@@H]3C(=CC[C@]4(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]34C)C=C2CC[C@@H]1N(C)C
InChIKey: KDKFZGZVPVIBCE-XZSYSDQVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE by Ellman's method
Measurement: IC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 414.68, ALogP 4.97, HBA 3, HBD 1, PSA 26.71, QED 0.71
Compound (SMILES): C[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@@H]4C(=CC3=CC[C@]12C)CC[C@H](N(C)C)C4(C)C)N(C)C
InChIKey: MALAIGCWTXNVKA-DVSVOVCNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE by Ellman's method
Measurement: IC50 = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 428.71, ALogP 5.36, HBA 3, HBD 1, PSA 26.71, QED 0.66
Compound (SMILES): C[C@@H]([C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C(=CC3=CC[C@]12C)CC[C@H](N(C)C)C4(C)C)N(C)C
InChIKey: ZUILVKYUNYJWMV-JTRBZCFYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE by Ellman's method
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 412.71, ALogP 6.39, HBA 2, HBD 0, PSA 6.48, QED 0.53
Compound (SMILES): C/C=C1/C(=O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](N(C)C)CC[C@@]45C[C@@]35CC[C@]12C
InChIKey: HHRXHLXZXPRKOE-WSYJSIOHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE by Ellman's method
Measurement: IC50 = 58200 nM (pChEMBL 4.239999771118164)
Descriptors: MW 383.62, ALogP 5.86, HBA 2, HBD 0, PSA 20.31, QED 0.53
Compound (SMILES): COc1cc2c3c(c1)C(=O)c1ccccc1C3=NCC2
InChIKey: SMSXFIWLWPHHRL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine after 15 mins by amplex red assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 263.3, ALogP 2.63, HBA 3, HBD 0, PSA 38.66, QED 0.68
Compound (SMILES): COc1cc2c3c(nccc3c1)-c1ccccc1C2=O
InChIKey: MTXYFFAYNUTIGA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine after 15 mins by amplex red assay
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 261.28, ALogP 3.45, HBA 3, HBD 0, PSA 39.19, QED 0.53
Compound (SMILES): CC1(C)O[C@H]1COc1cc(=O)oc2cc3occc3cc12
InChIKey: NUCBCBCPICFGMZ-AWEZNQCLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE after 2 mins by Ellman's reaction
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 286.28, ALogP 3.1, HBA 5, HBD 0, PSA 65.11, QED 0.55
Compound (SMILES): COC(C)(C)[C@H](O)CC/C(C)=C/COc1c2ccoc2cc2oc(=O)ccc12
InChIKey: DXUCGAHPDLXISA-CECLQJIQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE after 2 mins by Ellman's reaction
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 386.44, ALogP 4.43, HBA 6, HBD 1, PSA 82.04, QED 0.46
Compound (SMILES): OC[C@@H]1CSC(c2ccccc2O)=N1
InChIKey: CQCVSXXDUMTFCR-SSDOTTSWSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor by radioligand displacement assay
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 209.27, ALogP 1.25, HBA 4, HBD 2, PSA 52.82, QED 0.77
Compound (SMILES): NC(=O)c1csc(-c2ccccc2O)n1
InChIKey: AETDFAXPCFASDB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor by radioligand displacement assay
Measurement: Ki = 1031 nM (pChEMBL 5.989999771118164)
Descriptors: MW 220.25, ALogP 1.61, HBA 4, HBD 2, PSA 76.21, QED 0.81
Compound (SMILES): NC(=O)C1CSC(c2ccccc2O)=N1
InChIKey: CMXJVCRUSKHTHR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor by radioligand displacement assay
Measurement: Ki = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 222.27, ALogP 0.74, HBA 4, HBD 2, PSA 75.68, QED 0.77
Compound (SMILES): C[C@@H]1SC(c2ccccc2O)=N[C@H]1[C@@H]1SC[C@](C)(C(=O)O)N1C
InChIKey: NOEXPDVJQLSPPC-UODBANLJSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor by radioligand displacement assay
Measurement: Ki = 3922 nM (pChEMBL 5.409999847412109)
Descriptors: MW 352.48, ALogP 2.49, HBA 6, HBD 2, PSA 73.13, QED 0.87
Compound (SMILES): C[C@@H]1SC(c2ccccc2O)=N[C@H]1[C@H]1SC[C@](C)(C(=O)O)N1C
InChIKey: NOEXPDVJQLSPPC-ZXAISWHRSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor by radioligand displacement assay
Measurement: Ki = 4695 nM (pChEMBL 5.329999923706055)
Descriptors: MW 352.48, ALogP 2.49, HBA 6, HBD 2, PSA 73.13, QED 0.87
Compound (SMILES): C[C@@H]1SC(c2ccccc2O)=N[C@@H]1CO
InChIKey: ZVWPMYHMXUXIMC-IONNQARKSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor by radioligand displacement assay
Measurement: Ki = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 223.3, ALogP 1.63, HBA 4, HBD 2, PSA 52.82, QED 0.8
Compound (SMILES): Cc1sc(-c2ccccc2O)nc1C=O
InChIKey: MJVDHWKRLKYQTC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor by radioligand displacement assay
Measurement: Ki = 1541 nM (pChEMBL 5.809999942779541)
Descriptors: MW 219.26, ALogP 2.64, HBA 4, HBD 1, PSA 50.19, QED 0.79
Compound (SMILES): O=C(CCCc1ccccc1)OC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: BYFXZIUNDKEGTH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 150 mins
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 524.08, ALogP 6.85, HBA 4, HBD 1, PSA 49.77, QED 0.28
Compound (SMILES): O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)NC(c1ccccc1)N2
InChIKey: KGNFAYMSUAICCE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase
Measurement: IC50 = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 425.58, ALogP 6.1, HBA 4, HBD 2, PSA 44.37, QED 0.45
Compound (SMILES): O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)CNCCC2
InChIKey: JVNVQGLSKUWIEI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase
Measurement: IC50 = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 376.54, ALogP 4.6, HBA 3, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)CCNCC2
InChIKey: MUPLQQBSTUZKET-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 376.54, ALogP 4.25, HBA 3, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)CNCCO2
InChIKey: INRAOCPTSHECTL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 378.52, ALogP 4.04, HBA 4, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): O=C(CCC1CCN(Cc2ccccc2)CC1)c1cc2c3c(c1)CC(=O)N3CCC2
InChIKey: XXUHSYCMSYGREM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase
Measurement: IC50 = 3.631 nM (pChEMBL 8.4399995803833)
Descriptors: MW 402.54, ALogP 4.4, HBA 3, HBD 0, PSA 40.62, QED 0.67
Compound (SMILES): O=C(CCC1CCN(Cc2ccccc2)CC1)c1cc2c3c(c1)CCN3C(=O)CC2
InChIKey: OCBMJTVTNDLOSK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase
Measurement: IC50 = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 402.54, ALogP 4.4, HBA 3, HBD 0, PSA 40.62, QED 0.67
Compound (SMILES): O=C(CCC1CCN(Cc2ccccc2F)CC1)c1cc2c3c(ccn3C(=O)CC2)c1
InChIKey: NFTXISIRYWWQCH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 418.51, ALogP 5.24, HBA 4, HBD 0, PSA 42.31, QED 0.51
Compound (SMILES): O=C(CCC1CCN(Cc2cccc(F)c2)CC1)c1cc2c3c(ccn3C(=O)CC2)c1
InChIKey: OYOUZDWCUVNLTD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase
Measurement: IC50 = 1.288 nM (pChEMBL 8.890000343322754)
Descriptors: MW 418.51, ALogP 5.24, HBA 4, HBD 0, PSA 42.31, QED 0.51
Compound (SMILES): O=C(CCC1CCN(Cc2ccccc2Cl)CC1)c1cc2c3c(ccn3C(=O)CC2)c1
InChIKey: MRXNFHHIQYXLCZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase
Measurement: IC50 = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 434.97, ALogP 5.76, HBA 4, HBD 0, PSA 42.31, QED 0.46
Compound (SMILES): O=C(CCC1CCN(Cc2cccc(Cl)c2)CC1)c1cc2c3c(ccn3C(=O)CC2)c1
InChIKey: KFFZZHWEFQETQO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase
Measurement: IC50 = 4.898 nM (pChEMBL 8.3100004196167)
Descriptors: MW 434.97, ALogP 5.76, HBA 4, HBD 0, PSA 42.31, QED 0.46
Compound (SMILES): O=C(CCC1CCN(Cc2ccc(Cl)cc2)CC1)c1cc2c3c(ccn3C(=O)CC2)c1
InChIKey: RUSFDUFFEYGRCA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase
Measurement: IC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 434.97, ALogP 5.76, HBA 4, HBD 0, PSA 42.31, QED 0.46
Compound (SMILES): COc1ccccc1CN1CCC(CCC(=O)c2cc3c4c(ccn4C(=O)CC3)c2)CC1
InChIKey: OLTPXEYIHUWLFT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase
Measurement: IC50 = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 430.55, ALogP 5.11, HBA 5, HBD 0, PSA 51.54, QED 0.49
Compound (SMILES): COc1cccc(CN2CCC(CCC(=O)c3cc4c5c(ccn5C(=O)CC4)c3)CC2)c1
InChIKey: GJEHCITUSPVLLH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 430.55, ALogP 5.11, HBA 5, HBD 0, PSA 51.54, QED 0.49
Compound (SMILES): COc1ccc(CN2CCC(CCC(=O)c3cc4c5c(ccn5C(=O)CC4)c3)CC2)cc1
InChIKey: YPTZNQZPLHCHTB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase
Measurement: IC50 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 430.55, ALogP 5.11, HBA 5, HBD 0, PSA 51.54, QED 0.49
Compound (SMILES): O=C(CCC1CCN(Cc2ccccc2O)CC1)c1cc2c3c(ccn3C(=O)CC2)c1
InChIKey: GEZUZKUTYJTVML-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase
Measurement: IC50 = 1.096 nM (pChEMBL 8.960000038146973)
Descriptors: MW 416.52, ALogP 4.81, HBA 5, HBD 1, PSA 62.54, QED 0.59
Compound (SMILES): O=C(CCC1CCN(Cc2cccc(O)c2)CC1)c1cc2c3c(ccn3C(=O)CC2)c1
InChIKey: SPAOQVWPSOQXTP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase
Measurement: IC50 = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 416.52, ALogP 4.81, HBA 5, HBD 1, PSA 62.54, QED 0.59
Compound (SMILES): O=C(CCC1CCN(Cc2ccccc2[N+](=O)[O-])CC1)c1cc2c3c(ccn3C(=O)CC2)c1
InChIKey: YUWFYYYSTMOZFJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase
Measurement: IC50 = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 445.52, ALogP 5.01, HBA 6, HBD 0, PSA 85.45, QED 0.29
Compound (SMILES): C[C@]12CC[C@H](c3ccc(O)cc3)C[C@H]1CCC2=O
InChIKey: CQXOEKVDLFCWTB-ZENOOKHLSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ER-beta (unknown origin) transfected in HEK293T cells after 24 hrs by Steady-Glo luciferase reporter gene assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 244.33, ALogP 3.65, HBA 2, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CCO[C@@H]3OCC[C@@H]32)cc1
InChIKey: JOCIWRMOTYJUAO-QLHPUIKHSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.068 nM (pChEMBL 10.170000076293945)
Descriptors: MW 576.71, ALogP 3.19, HBA 8, HBD 2, PSA 123.63, QED 0.4