lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc(O)c4)nc(N4CCOCC4)c3s2)CC1
InChIKey: UVJBPMCZKOGSIP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma assessed as PIP3 product formation by fluorescence polarization assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 489.62, ALogP 1.98, HBA 9, HBD 1, PSA 99.1, QED 0.58
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccnc4)nc(N4CCOCC4)c3s2)CC1
InChIKey: XHYCVVZBZFPLDA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma assessed as PIP3 product formation by fluorescence polarization assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 474.61, ALogP 1.67, HBA 9, HBD 0, PSA 91.76, QED 0.55
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4ccncc4)nc(N4CCOCC4)c3s2)CC1
InChIKey: MTCQVCCBRHUPNZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma assessed as PIP3 product formation by fluorescence polarization assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 474.61, ALogP 1.67, HBA 9, HBD 0, PSA 91.76, QED 0.55
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1cccc(-n2cc(-c3ccccc3)nn2)c1
InChIKey: OWCOYDWONSDUKN-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 assessed as blockade of decorboxylation of carboxyfluorescein labeled acetylated peptide substrate after 17 hrs
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 482.59, ALogP 5.43, HBA 6, HBD 3, PSA 114.93, QED 0.19
Compound (SMILES): N#Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCCONC(=N)N
InChIKey: NIKUFUKVJGORCK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 434.41, ALogP -0.15, HBA 8, HBD 5, PSA 170.94, QED 0.15
Compound (SMILES): Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCCONC(=N)N
InChIKey: IDCKXHIGLKQWMM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 423.42, ALogP 0.29, HBA 7, HBD 5, PSA 147.15, QED 0.16
Compound (SMILES): Cc1cnc(NCCc2ccc(F)cc2)c(=O)n1CC(=O)NCCONC(=N)N
InChIKey: QPZYKKFOBXQKBU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 405.43, ALogP -0.12, HBA 7, HBD 5, PSA 147.15, QED 0.16
Compound (SMILES): Cc1cnc(NCCc2ccc(F)c(F)c2)c(=O)n1CC(=O)NCCONC(=N)N
InChIKey: MPAHBYSEQCNGJR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 423.42, ALogP 0.02, HBA 7, HBD 5, PSA 147.15, QED 0.16
Compound (SMILES): CC(=O)c1nn(-c2ccccc2)cc1C(=O)c1ccccc1
InChIKey: PESVAKKHPTWTQY-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged CBP (R1081 to G1197 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 290.32, ALogP 3.31, HBA 4, HBD 0, PSA 51.96, QED 0.69
Compound (SMILES): CC1=C(C(=O)Nc2ccc(C)cc2)C(c2ccc(O)cc2O)NC(SCc2ccccc2)=N1
InChIKey: HGHKZQFWOAHCDL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect Sf21 cells after 10 mins
Measurement: IC50 = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 459.57, ALogP 5.25, HBA 6, HBD 4, PSA 93.95, QED 0.42
Compound (SMILES): CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(c2ccc(O)cc2O)NC(SCc2ccccc2)=N1
InChIKey: QZKXCRWQSNLJQJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect Sf21 cells after 10 mins
Measurement: IC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 490.54, ALogP 4.85, HBA 8, HBD 4, PSA 137.09, QED 0.29
Compound (SMILES): CC1=C(C(=O)Nc2ccc(C)cc2)C(c2ccc(O)cc2O)NC(NCc2ccccc2)=N1
InChIKey: MTMATWPRRFOMBX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect Sf21 cells after 10 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.52, ALogP 4.11, HBA 6, HBD 5, PSA 105.98, QED 0.41
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4ccccc4)nc(N4CCOCC4)c3s2)CC1
InChIKey: SQTKRVQOAMDAGJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha assessed as PIP3 product formation by fluorescence polarization assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 473.62, ALogP 2.27, HBA 8, HBD 0, PSA 78.87, QED 0.56
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc(CO)c4)nc(N4CCOCC4)c3s2)CC1
InChIKey: UTNWCQOGZIRULH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma assessed as PIP3 product formation by fluorescence polarization assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 503.65, ALogP 1.76, HBA 9, HBD 1, PSA 99.1, QED 0.54
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4ccc(N)cc4)nc(N4CCOCC4)c3s2)CC1
InChIKey: XIQSDGCEEMBYPW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma assessed as PIP3 product formation by fluorescence polarization assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 488.64, ALogP 1.85, HBA 9, HBD 1, PSA 104.89, QED 0.54
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4ccc(N)nc4)nc(N4CCOCC4)c3s2)CC1
InChIKey: JEHTXQHLTKVUGY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma assessed as PIP3 product formation by fluorescence polarization assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 489.63, ALogP 1.25, HBA 10, HBD 1, PSA 117.78, QED 0.56
Compound (SMILES): Cc1cnc(NCCc2ccc(F)cc2F)c(=O)n1CC(=O)NCCONC(=N)N
InChIKey: RTFHPZIOEZHLGC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 423.42, ALogP 0.02, HBA 7, HBD 5, PSA 147.15, QED 0.16
Compound (SMILES): Cc1cnc(NCCc2ccc(C(F)(F)F)cc2)c(=O)n1CC(=O)NCCONC(=N)N
InChIKey: WGIMGYMKSNWVEB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 455.44, ALogP 0.76, HBA 7, HBD 5, PSA 147.15, QED 0.15
Compound (SMILES): COc1ccc(CCNc2ncc(C)n(CC(=O)NCCONC(=N)N)c2=O)cc1
InChIKey: NSWQVUKIJGGGKF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 417.47, ALogP -0.25, HBA 8, HBD 5, PSA 156.38, QED 0.14
Compound (SMILES): COc1ccc(CCNc2ncc(C)n(CC(=O)NCCONC(=N)N)c2=O)cc1OC
InChIKey: DHCFAKUZABPIMZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 447.5, ALogP -0.25, HBA 9, HBD 5, PSA 165.61, QED 0.13
Compound (SMILES): COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OCC=C(C)C)c(OC)c2)ccc1O
InChIKey: FJHTWRCTYMUEBC-NXZHAISVSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as reduction of PGE2 formation from PGH2 preincubated for 15 mins by HPLC analysis
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 436.5, ALogP 5.01, HBA 6, HBD 1, PSA 82.06, QED 0.3
Compound (SMILES): COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OCC=C(C)C)c(OC)c2)ccc1OCC=C(C)C
InChIKey: MAEMKXZOQHJAPG-MKICQXMISA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as reduction of PGE2 formation from PGH2 preincubated for 15 mins by HPLC analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 504.62, ALogP 6.65, HBA 6, HBD 0, PSA 71.06, QED 0.16
Compound (SMILES): CC1=C(C(=O)Nc2ccc(C)cc2)C(c2ccc(O)cc2O)NC(Nc2ccc([N+](=O)[O-])cc2Cl)=N1
InChIKey: FZNFCLCTTNGMQK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect Sf21 cells after 10 mins
Measurement: IC50 = 44900 nM (pChEMBL 4.349999904632568)
Descriptors: MW 507.93, ALogP 4.99, HBA 8, HBD 5, PSA 149.12, QED 0.24
Compound (SMILES): CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(c2ccc(O)cc2O)NC(NCc2ccccc2)=N1
InChIKey: IEDLVLMGPKSJGC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect Sf21 cells after 10 mins
Measurement: IC50 = 46800 nM (pChEMBL 4.329999923706055)
Descriptors: MW 473.49, ALogP 3.71, HBA 8, HBD 5, PSA 149.12, QED 0.27
Compound (SMILES): CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(c2ccc(O)cc2O)NC(Nc2ccc([N+](=O)[O-])cc2Cl)=N1
InChIKey: NXGCQLHYEBASEL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect Sf21 cells after 10 mins
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 538.9, ALogP 4.59, HBA 10, HBD 5, PSA 192.26, QED 0.22
Compound (SMILES): CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(c2ccc(O)cc2O)NC(Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)=N1
InChIKey: LTRYGAMGZCOPIN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect Sf21 cells after 10 mins
Measurement: IC50 = 57500 nM (pChEMBL 4.239999771118164)
Descriptors: MW 616.62, ALogP 3.62, HBA 12, HBD 6, PSA 221.07, QED 0.12
Compound (SMILES): CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(c2ccc(O)cc2O)NC(Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)=N1
InChIKey: XVNPEUZODCBZID-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect Sf21 cells after 10 mins
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 644.67, ALogP 4.24, HBA 12, HBD 6, PSA 221.07, QED 0.12
Compound (SMILES): CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(c2ccc(O)cc2O)NC(Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)=N1
InChIKey: XRHFLWICCHJVKH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect Sf21 cells after 10 mins
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 619.62, ALogP 4.13, HBA 12, HBD 6, PSA 221.32, QED 0.12
Compound (SMILES): Cc1ccc(NC(=O)c2c(C)nc(S(=O)(=O)Cc3ccccc3)nc2-c2ccc(O)cc2O)cc1
InChIKey: HMSBAZGHWONPDU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect Sf21 cells after 10 mins
Measurement: IC50 = 48300 nM (pChEMBL 4.320000171661377)
Descriptors: MW 489.55, ALogP 4.4, HBA 7, HBD 3, PSA 129.48, QED 0.34
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)CC1
InChIKey: DKVYWIZHXFHHNQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR by FRET
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 490.62, ALogP 0.64, HBA 11, HBD 1, PSA 130.67, QED 0.54
Compound (SMILES): OCc1cc2nc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2s1
InChIKey: QLUFYDHSNDOTQX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha assessed as PIP3 product formation by fluorescence polarization assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 367.43, ALogP 2.56, HBA 7, HBD 2, PSA 87.16, QED 0.58
Compound (SMILES): CC(O)c1cc2nc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2s1
InChIKey: VIOPFQOZMDFRIZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha assessed as PIP3 product formation by fluorescence polarization assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 381.46, ALogP 3.12, HBA 7, HBD 2, PSA 87.16, QED 0.57
Compound (SMILES): CC(C)(O)c1cc2nc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2s1
InChIKey: KYBJEPGFZBUXMW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR by FRET
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 395.49, ALogP 3.3, HBA 7, HBD 2, PSA 87.16, QED 0.55
Compound (SMILES): CC(=O)NCc1cc2nc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2s1
InChIKey: JSRNAKDXAPQVRG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha assessed as PIP3 product formation by fluorescence polarization assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 408.49, ALogP 2.71, HBA 7, HBD 2, PSA 96.03, QED 0.54
Compound (SMILES): CCc1ccc(CCNc2ncc(C)n(CC(=O)NCCONC(=N)N)c2=O)cc1
InChIKey: KZONBYHVLBPYJT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 415.5, ALogP 0.3, HBA 7, HBD 5, PSA 147.15, QED 0.15
Compound (SMILES): Cc1cnc(NCCc2ccc3c(c2)CCC3)c(=O)n1CC(=O)NCCONC(=N)N
InChIKey: DUSCVKVQRZKLMM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 427.51, ALogP 0.23, HBA 7, HBD 5, PSA 147.15, QED 0.16
Compound (SMILES): Cc1cnc(NCCc2cccc3ccccc23)c(=O)n1CC(=O)NCCONC(=N)N
InChIKey: PALUIMPWPYLQAY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 437.5, ALogP 0.89, HBA 7, HBD 5, PSA 147.15, QED 0.14
Compound (SMILES): Cc1cnc(NCC(c2ccccc2)c2ccccc2)c(=O)n1CC(=O)NCCONC(=N)N
InChIKey: NMUYRAMEUAUNGW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 463.54, ALogP 1.33, HBA 7, HBD 5, PSA 147.15, QED 0.12
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cc1nnc(-c2ccc(F)cc2)o1)C(C)(C)C)C(=O)C(=O)N[C@H]1CCCNC1=O
InChIKey: AQMZQDJVQGMOQG-SLFFLAALSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 0.6457 nM (pChEMBL 9.1899995803833)
Descriptors: MW 545.61, ALogP 3.08, HBA 8, HBD 3, PSA 152.52, QED 0.36
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H]1CN(C(=O)c2ccccc2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: KABYGRIYKORKIM-FGCOXFRFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 507.63, ALogP 4.27, HBA 5, HBD 2, PSA 104.81, QED 0.47
Compound (SMILES): COC(=O)C(C)CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O
InChIKey: GBFBBVYGZAABTI-LEEGDDNGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE assessed as hydrolysis of acetylcholine preincubated for 15 mins measured after 15 mins by colorimetric Ellman assay
Measurement: IC50 = 30260 nM (pChEMBL 4.519999980926514)
Descriptors: MW 530.7, ALogP 4.22, HBA 7, HBD 2, PSA 117.97, QED 0.49
Compound (SMILES): Cc1nc(S(=O)(=O)Cc2ccccc2)nc(-c2ccc(O)cc2O)c1C(=O)Nc1cccc([N+](=O)[O-])c1
InChIKey: SGBCBBPNEGMTLI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect Sf21 cells after 10 mins
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 520.52, ALogP 4, HBA 9, HBD 3, PSA 172.62, QED 0.18
Compound (SMILES): CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(c2ccc(O)cc2O)NC(NN)=N1
InChIKey: OGASXTFKHUDJSL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect Sf21 cells after 10 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.38, ALogP 1.38, HBA 9, HBD 6, PSA 175.14, QED 0.25
Compound (SMILES): CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(c2ccc(O)cc2O)NC(N/N=C/c2ccco2)=N1
InChIKey: NXYGZCMJJJUWNN-WYMPLXKRSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect Sf21 cells after 10 mins
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 476.45, ALogP 3.14, HBA 10, HBD 5, PSA 174.62, QED 0.2
Compound (SMILES): CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(c2ccc(O)cc2O)NC(N/N=C/c2cccs2)=N1
InChIKey: RWTKRIMHRRHEMB-WYMPLXKRSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect Sf21 cells after 10 mins
Measurement: IC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 492.52, ALogP 3.6, HBA 10, HBD 5, PSA 161.48, QED 0.2
Compound (SMILES): CC(C)(O)c1cc2nc(-c3cnc(N)nc3)nc(N3CCOCC3)c2s1
InChIKey: LEXMMFPAPDGYGZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR (1360 to 2549 amino acids) assessed as reduction in phosphorylation of (GFP)-4-EBP1 after 30 mins by FRET assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 372.45, ALogP 1.79, HBA 9, HBD 2, PSA 110.28, QED 0.72
Compound (SMILES): Cc1nc(N)ncc1-c1nc(N2CCOCC2)c2sc(CN3CCN(S(C)(=O)=O)CC3)cc2n1
InChIKey: XAZDYPNMXGDMSA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma assessed as PIP3 product formation by fluorescence polarization assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 504.64, ALogP 0.95, HBA 11, HBD 1, PSA 130.67, QED 0.54
Compound (SMILES): Cc1nc(N)ncc1-c1nc(N2CCOCC2)c2sc(C(C)(C)O)cc2n1
InChIKey: SFWTVVNNVHWDEE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 386.48, ALogP 2.1, HBA 9, HBD 2, PSA 110.28, QED 0.7
Compound (SMILES): N=C(N)NOCCNC(=O)Cn1c(Cl)cnc(NCC(F)(F)c2ccccc2)c1=O
InChIKey: VZFNTNJRDFGPHL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 443.84, ALogP 0.63, HBA 7, HBD 5, PSA 147.15, QED 0.16
Compound (SMILES): Cc1ccc(CCNc2ncc(C)n(CC(=O)N(C)CCONC(=N)N)c2=O)cc1
InChIKey: RUCPEMFADVGJDZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 415.5, ALogP 0.39, HBA 7, HBD 4, PSA 138.36, QED 0.19
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H]1CN(C(=O)OCCc2ccccc2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: UNXADTHMJFTZLZ-ZSQFBXSQSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 551.68, ALogP 4.81, HBA 6, HBD 2, PSA 114.04, QED 0.37
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H]1CN(C(=O)c2cc3ccccc3s2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: PQAQOLXAQBTDNK-UVWWXKGLSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 2.818 nM (pChEMBL 8.550000190734863)
Descriptors: MW 563.72, ALogP 5.48, HBA 6, HBD 2, PSA 104.81, QED 0.32
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H]1CN(C(=O)c2c(C)noc2C)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: VUYOHRKJQPRCLQ-VOQZNFBZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 526.63, ALogP 3.87, HBA 7, HBD 2, PSA 130.84, QED 0.45
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)c1ccc(O)cc1O
InChIKey: WKMQGQZPDSFACZ-QPJJXVBHSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as conversion of xanthine to uric acid by spectroscopic analysis
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 256.26, ALogP 2.7, HBA 4, HBD 3, PSA 77.76, QED 0.58
Compound (SMILES): CC(CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O
InChIKey: LWPLEHFGBRFRKI-BBFKVXDGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE assessed as hydrolysis of acetylcholine preincubated for 15 mins measured after 15 mins by colorimetric Ellman assay
Measurement: IC50 = 22630 nM (pChEMBL 4.639999866485596)
Descriptors: MW 516.68, ALogP 4.13, HBA 6, HBD 3, PSA 128.97, QED 0.48
Compound (SMILES): CC1=NN(C2=NC(C)=C(C(=O)Nc3cccc([N+](=O)[O-])c3)C(c3ccc(O)cc3O)N2)C(=O)/C1=C/c1ccco1
InChIKey: DIVIUSUTSYDWGC-FYJGNVAPSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect Sf21 cells after 10 mins
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 542.51, ALogP 3.81, HBA 10, HBD 4, PSA 182.9, QED 0.21
Compound (SMILES): CC1=NN(C2=NC(C)=C(C(=O)Nc3cccc([N+](=O)[O-])c3)C(c3ccc(O)cc3O)N2)C(=O)/C1=C/c1cccs1
InChIKey: CTYXIXSMACYNBZ-FYJGNVAPSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect Sf21 cells after 10 mins
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 558.58, ALogP 4.28, HBA 10, HBD 4, PSA 169.76, QED 0.21
Compound (SMILES): CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(c2ccc(O)cc2O)NC(NN2C(=O)/C(=C\c3ccco3)SC2=S)=N1
InChIKey: MIMZYJIUTJGFBJ-UDWIEESQSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect Sf21 cells after 10 mins
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 592.62, ALogP 3.92, HBA 12, HBD 5, PSA 182.57, QED 0.12
Compound (SMILES): CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(c2ccc(O)cc2O)NC(NN2C(=O)/C(=C\c3cccs3)SC2=S)=N1
InChIKey: IILFADDIUOHEAD-UDWIEESQSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect Sf21 cells after 10 mins
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 608.68, ALogP 4.39, HBA 12, HBD 5, PSA 169.43, QED 0.12
Compound (SMILES): CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(c2ccc(O)cc2O)NC(NN2C(=O)/C(=C\c3ccccc3)SC2=S)=N1
InChIKey: CJMLIHLVNSBIDD-WSDLNYQXSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect Sf21 cells after 10 mins
Measurement: IC50 = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 602.65, ALogP 4.33, HBA 11, HBD 5, PSA 169.43, QED 0.12
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccccc2)c2c(n1)N(C(C)C)CN2
InChIKey: RMSINZVFNDWCCK-OAHLLOKOSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect Sf21 cells after 10 mins
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 356.47, ALogP 2.87, HBA 7, HBD 4, PSA 85.34, QED 0.58
Compound (SMILES): O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCC1
InChIKey: GQIJYUMTOUBHSH-IJIVKGSJSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in HEK293 cells using [3H]AEA as substrate after 30 mins HPLC-MS/MS analysis
Measurement: IC50 = 61300 nM (pChEMBL 4.210000038146973)
Descriptors: MW 271.32, ALogP 2.61, HBA 3, HBD 0, PSA 38.77, QED 0.63
Compound (SMILES): O=C(NCn1cncn1)c1nc(-c2cccs2)nc(O)c1O
InChIKey: GHFLLAPYJSBHON-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 318.32, ALogP 0.6, HBA 9, HBD 3, PSA 126.05, QED 0.64
Compound (SMILES): O=C(NCn1ccnc1)c1nc(-c2cccs2)nc(O)c1O
InChIKey: UVTIDIGFSDUQHF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 16982.44 nM (pChEMBL 4.769999980926514)
Descriptors: MW 317.33, ALogP 1.2, HBA 8, HBD 3, PSA 113.16, QED 0.67
Compound (SMILES): CN(C)CCOc1ccc([C@@H]2Oc3ccccc3C3=C2c2ccc(O)cc2OCC3)cc1
InChIKey: OWFHDXINKUZAPM-MHZLTWQESA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of fluormone ES2 binding to estrogen receptor beta after 1 hr by fluorescence polarization assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 429.52, ALogP 5.16, HBA 5, HBD 1, PSA 51.16, QED 0.61
Compound (SMILES): CCN(CC)CCOc1ccc([C@H]2Oc3ccccc3C3=C2c2ccc(O)cc2OCC3)cc1
InChIKey: KOJRQQVBJKHPBA-GDLZYMKVSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of fluormone ES2 binding to estrogen receptor beta after 1 hr by fluorescence polarization assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 457.57, ALogP 5.94, HBA 5, HBD 1, PSA 51.16, QED 0.48
Compound (SMILES): CCN(CC)CCOc1ccc([C@@H]2Oc3ccccc3C3=C2c2ccc(O)cc2OCC3)cc1
InChIKey: KOJRQQVBJKHPBA-LJAQVGFWSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of fluormone ES2 binding to estrogen receptor beta after 1 hr by fluorescence polarization assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 457.57, ALogP 5.94, HBA 5, HBD 1, PSA 51.16, QED 0.48
Compound (SMILES): Oc1ccc2c(c1)OCCC1=C2[C@@H](c2ccc(OCCN3CCCCCC3)cc2)Oc2ccccc21
InChIKey: XGBCSOIWOMCTLG-WJOKGBTCSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of fluormone ES2 binding to estrogen receptor beta after 1 hr by fluorescence polarization assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 483.61, ALogP 6.47, HBA 5, HBD 1, PSA 51.16, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2ccc(Cl)cc2)cc1
InChIKey: VQQSDPZPWPCNKN-CXUHLZMHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant by stopped-flow carbon dioxide hydrase assay
Measurement: Ki = 38.2 nM (pChEMBL 7.420000076293945)
Descriptors: MW 294.76, ALogP 2.74, HBA 3, HBD 1, PSA 72.52, QED 0.88
Compound (SMILES): O=C(NCc1cccs1)c1nc(-c2cccs2)nc(O)c1O
InChIKey: IQVWIKWYURRSAA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 333.39, ALogP 2.61, HBA 7, HBD 3, PSA 95.34, QED 0.68
Compound (SMILES): O=C(NCc1nccs1)c1nc(-c2cccs2)nc(O)c1O
InChIKey: ZYDFILPHGMHKKL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 334.38, ALogP 2, HBA 8, HBD 3, PSA 108.23, QED 0.67
Compound (SMILES): O=C(NCc1cncs1)c1nc(-c2cccs2)nc(O)c1O
InChIKey: PJONLTZQCOKIDE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 334.38, ALogP 2, HBA 8, HBD 3, PSA 108.23, QED 0.67
Compound (SMILES): O=C(NCc1cc2ccccc2s1)c1nc(-c2cccs2)nc(O)c1O
InChIKey: FYXXIVCLXLOWRN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 383.45, ALogP 3.76, HBA 7, HBD 3, PSA 95.34, QED 0.5
Compound (SMILES): O=C(NCc1csc2ccccc12)c1nc(-c2cccs2)nc(O)c1O
InChIKey: OHIBUWLWIKGCGH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 383.45, ALogP 3.76, HBA 7, HBD 3, PSA 95.34, QED 0.5
Compound (SMILES): Oc1ccc2c(c1)OCCC1=C2[C@H](c2ccc(OCCN3CCCCCC3)cc2)Oc2ccccc21
InChIKey: XGBCSOIWOMCTLG-HKBQPEDESA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of fluormone ES2 binding to estrogen receptor beta after 1 hr by fluorescence polarization assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 483.61, ALogP 6.47, HBA 5, HBD 1, PSA 51.16, QED 0.45
Compound (SMILES): Oc1ccc2c(c1)OCCC1=C2[C@@H](c2ccc(OCCN3CCCCC3)cc2)Oc2ccccc21
InChIKey: UHHJAEWQYDXZDY-SSEXGKCCSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of fluormone ES2 binding to estrogen receptor beta after 1 hr by fluorescence polarization assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 469.58, ALogP 6.08, HBA 5, HBD 1, PSA 51.16, QED 0.49
Compound (SMILES): Oc1ccc2c(c1)OCCC1=C2[C@H](c2ccc(OCCN3CCCCC3)cc2)Oc2ccccc21
InChIKey: UHHJAEWQYDXZDY-PMERELPUSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of fluormone ES2 binding to estrogen receptor beta after 1 hr by fluorescence polarization assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 469.58, ALogP 6.08, HBA 5, HBD 1, PSA 51.16, QED 0.49
Compound (SMILES): CCN(CC)CCOc1ccc([C@H]2Oc3cc(F)ccc3C3=C2c2ccc(O)cc2OCC3)cc1
InChIKey: FEVNXNWGPTZNEC-GDLZYMKVSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of fluormone ES2 binding to estrogen receptor beta after 1 hr by fluorescence polarization assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 475.56, ALogP 6.08, HBA 5, HBD 1, PSA 51.16, QED 0.45
Compound (SMILES): CCN(CC)CCOc1ccc([C@@H]2Oc3cc(F)ccc3C3=C2c2ccc(O)cc2OCC3)cc1
InChIKey: FEVNXNWGPTZNEC-LJAQVGFWSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of fluormone ES2 binding to estrogen receptor beta after 1 hr by fluorescence polarization assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 475.56, ALogP 6.08, HBA 5, HBD 1, PSA 51.16, QED 0.45
Compound (SMILES): Oc1ccc2c(c1)OCCC1=C2[C@@H](c2ccc(OCCN3CCCCCC3)cc2)Oc2cc(F)ccc21
InChIKey: KLRGEDJTDSUZSF-WJOKGBTCSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of fluormone ES2 binding to estrogen receptor beta after 1 hr by fluorescence polarization assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 501.6, ALogP 6.61, HBA 5, HBD 1, PSA 51.16, QED 0.43
Compound (SMILES): Oc1ccc2c(c1)OCCC1=C2[C@H](c2ccc(OCCN3CCCCCC3)cc2)Oc2cc(F)ccc21
InChIKey: KLRGEDJTDSUZSF-HKBQPEDESA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of fluormone ES2 binding to estrogen receptor beta after 1 hr by fluorescence polarization assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 501.6, ALogP 6.61, HBA 5, HBD 1, PSA 51.16, QED 0.43
Compound (SMILES): CN(C)CCOc1ccc([C@H]2Oc3cc(O)ccc3C3=C2c2ccccc2OCC3)cc1
InChIKey: WPJLHHRTPCVRPU-HHHXNRCGSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of fluormone ES2 binding to estrogen receptor beta after 1 hr by fluorescence polarization assay
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 429.52, ALogP 5.16, HBA 5, HBD 1, PSA 51.16, QED 0.61
Compound (SMILES): CN(C)CCOc1ccc([C@@H]2Oc3cc(O)ccc3C3=C2c2ccccc2OCC3)cc1
InChIKey: WPJLHHRTPCVRPU-MHZLTWQESA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of fluormone ES2 binding to estrogen receptor beta after 1 hr by fluorescence polarization assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 429.52, ALogP 5.16, HBA 5, HBD 1, PSA 51.16, QED 0.61
Compound (SMILES): Oc1ccc2c(c1)O[C@H](c1ccc(OCCN3CCCCCC3)cc1)C1=C2CCOc2ccccc21
InChIKey: YVAJBGGOMIUCAI-WJOKGBTCSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of fluormone ES2 binding to estrogen receptor beta after 1 hr by fluorescence polarization assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 483.61, ALogP 6.47, HBA 5, HBD 1, PSA 51.16, QED 0.45
Compound (SMILES): Oc1ccc2c(c1)O[C@H](c1ccc(OCCN3CCCCC3)cc1)C1=C2CCOc2ccccc21
InChIKey: IRZRURKICLRQNH-SSEXGKCCSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of fluormone ES2 binding to estrogen receptor beta after 1 hr by fluorescence polarization assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 469.58, ALogP 6.08, HBA 5, HBD 1, PSA 51.16, QED 0.49
Compound (SMILES): Oc1ccc2c(c1)O[C@@H](c1ccc(OCCN3CCCCC3)cc1)C1=C2CCOc2ccccc21
InChIKey: IRZRURKICLRQNH-PMERELPUSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of fluormone ES2 binding to estrogen receptor beta after 1 hr by fluorescence polarization assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 469.58, ALogP 6.08, HBA 5, HBD 1, PSA 51.16, QED 0.49
Compound (SMILES): COc1ccc2c(c1)OCCC1=C2[C@@H](c2ccc(OCCN3CCCCC3)cc2)Oc2cc(O)ccc21
InChIKey: BHYFKQDXXVAJEL-WJOKGBTCSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of fluormone ES2 binding to estrogen receptor beta after 1 hr by fluorescence polarization assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 499.61, ALogP 6.09, HBA 6, HBD 1, PSA 60.39, QED 0.44
Compound (SMILES): COc1ccc2c(c1)OCCC1=C2[C@H](c2ccc(OCCN3CCCCC3)cc2)Oc2cc(O)ccc21
InChIKey: BHYFKQDXXVAJEL-HKBQPEDESA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of fluormone ES2 binding to estrogen receptor beta after 1 hr by fluorescence polarization assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 499.61, ALogP 6.09, HBA 6, HBD 1, PSA 60.39, QED 0.44
Compound (SMILES): COc1ccc2c(c1)O[C@H](c1ccc(OCCN3CCCCC3)cc1)C1=C2CCOc2cc(O)ccc21
InChIKey: MEGWHNJGIHFDSO-WJOKGBTCSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of fluormone ES2 binding to estrogen receptor beta after 1 hr by fluorescence polarization assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 499.61, ALogP 6.09, HBA 6, HBD 1, PSA 60.39, QED 0.44
Compound (SMILES): COc1ccc2c(c1)O[C@@H](c1ccc(OCCN3CCCCC3)cc1)C1=C2CCOc2cc(O)ccc21
InChIKey: MEGWHNJGIHFDSO-HKBQPEDESA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of fluormone ES2 binding to estrogen receptor beta after 1 hr by fluorescence polarization assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 499.61, ALogP 6.09, HBA 6, HBD 1, PSA 60.39, QED 0.44
Compound (SMILES): COc1ccc2c(c1)O[C@H](c1ccc(OCCN3CCCCC3)cc1)C1=C2CCOc2cc(OC)ccc21
InChIKey: IFCSDJGUXGRSFR-JGCGQSQUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 513.63, ALogP 6.4, HBA 6, HBD 0, PSA 49.39, QED 0.36
Compound (SMILES): COc1ccc2c(c1)O[C@@H](c1ccc(OCCN3CCCCC3)cc1)C1=C2CCOc2cc(OC)ccc21
InChIKey: IFCSDJGUXGRSFR-YTTGMZPUSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of fluormone ES2 binding to estrogen receptor beta after 1 hr by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.63, ALogP 6.4, HBA 6, HBD 0, PSA 49.39, QED 0.36
Compound (SMILES): C=CCC(=C)/C=C/[C@@](C)(O)[C@H]1O[C@@H]2C[C@@H]3O[C@@H]4C[C@@H]5O[C@@H]6C[C@@H]7O[C@@H]8C[C@@H]9O[C@@H]%10C[C@@H]%11O[C@](C)(CCOS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])C[C@H]%11O[C@H]%10C[C@H]9O[C@H]8CC[C@@]7(C)O[C@@]6(C)CC[C@H](C)[C@H]5O[C@H]4C[C@@]3(C)O[C@H]2CC1=C.[Na+].[Na+]
InChIKey: PIVLKIITAUMIHS-HFSSXRNFSA-L
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Binding affinity to recombinant PDE4D by surface plasmon resonance assay
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 1127.37
Compound (SMILES): Oc1ccc2c(c1)O[C@@H](c1cccc(OCCN3CCSCC3)c1)C1=C2CCOc2cc(O)ccc21
InChIKey: IYLBPELTTFJGJQ-LJAQVGFWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 503.62, ALogP 5.35, HBA 7, HBD 2, PSA 71.39, QED 0.49
Compound (SMILES): Oc1ccc2c(c1)O[C@@H](c1ccc(OCCN3CCCCCC3)cc1)C1=C2CCOc2ccccc21
InChIKey: YVAJBGGOMIUCAI-HKBQPEDESA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of fluormone ES2 binding to estrogen receptor beta after 1 hr by fluorescence polarization assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 483.61, ALogP 6.47, HBA 5, HBD 1, PSA 51.16, QED 0.45
Compound (SMILES): Oc1ccc2c(c1)OC(c1ccc(OCCN3CCCCC3)cc1)C1=C2CCOc2cc(O)ccc21
InChIKey: OFYZVZJXVRFMIW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 485.58, ALogP 5.79, HBA 6, HBD 2, PSA 71.39, QED 0.48
Compound (SMILES): Oc1ccc2c(c1)OC(c1ccc(OCCN3CCCCC3)cc1)C1=C2CCCOc2cc(O)ccc21
InChIKey: OIQSBYJZYXZTOT-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of fluormone ES2 binding to estrogen receptor beta after 1 hr by fluorescence polarization assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 499.61, ALogP 6.18, HBA 6, HBD 2, PSA 71.39, QED 0.44
Compound (SMILES): COc1cc2c(cc1OC)C(c1cccc(Cl)c1)=NCC2
InChIKey: QEQAPBVOPDXXRB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by high throughput screening
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 301.77, ALogP 3.75, HBA 3, HBD 0, PSA 30.82, QED 0.86
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(Cl)c(Cl)c1)=NCC2
InChIKey: STEAFPVOWXZUDA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of N-terminal His(6)-tagged truncated human JNK3 transfected in baculovirus expression system by fluorescence anisotropy
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 336.22, ALogP 4.4, HBA 3, HBD 0, PSA 30.82, QED 0.83
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccccc1)=NCC2
InChIKey: WGTCMJBJRPKENJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of N-terminal His(6)-tagged truncated human JNK3 transfected in baculovirus expression system by fluorescence anisotropy
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 267.33, ALogP 3.1, HBA 3, HBD 0, PSA 30.82, QED 0.86
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(Cl)cc1)=NCC2
InChIKey: PAYKLHWMLACKAE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of N-terminal His(6)-tagged truncated human JNK3 transfected in baculovirus expression system by fluorescence anisotropy
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 301.77, ALogP 3.75, HBA 3, HBD 0, PSA 30.82, QED 0.86
Compound (SMILES): COc1cccc(C2=NCCc3cc(OC)c(OC)cc32)c1
InChIKey: OGVNHOMELRLNEM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of N-terminal His(6)-tagged truncated human JNK3 transfected in baculovirus expression system by fluorescence anisotropy
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 297.35, ALogP 3.11, HBA 4, HBD 0, PSA 40.05, QED 0.87
Compound (SMILES): C[C@@]12CC[C@@H]3O[C@H](CO)[C@@H](O)C[C@H]3O[C@H]1C[C@H]1O[C@@H](CCO)[C@H](O)C[C@@H]1O2
InChIKey: ONPLQJDWRLQJEB-NHEYZGFZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Binding affinity to recombinant PDE4D by surface plasmon resonance assay
Measurement: Kd = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 388.46, ALogP -0.51, HBA 8, HBD 4, PSA 117.84, QED 0.51
Compound (SMILES): C[C@@]12CC[C@@H]3O[C@H](CO)[C@@H](O)C[C@H]3O[C@H]1C[C@H]1O[C@@H](CCOCc3ccccc3)[C@H](OCc3ccccc3)C[C@@H]1O2
InChIKey: BHFICDSSZKJOFA-XEYLFFAPSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Binding affinity to recombinant PDE4D by surface plasmon resonance assay
Measurement: Kd = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 568.71, ALogP 3.94, HBA 8, HBD 2, PSA 95.84, QED 0.44
Compound (SMILES): CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)[O-])CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@@H](O)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C.[Na+]
InChIKey: YPZYGIQXBGHDBH-UZHRAPRISA-M
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: Ki values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: Ki = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 751.01, ALogP 6.19, HBA 10, HBD 4, PSA 161.21, QED 0.17
Compound (SMILES): C=CCC(=C)/C=C/[C@@](C)(O)[C@H]1O[C@@H]2C[C@@H]3O[C@@H]4C[C@@H]5O[C@@H]6C[C@@H]7O[C@@H]8C[C@@H]9O[C@@H]%10C[C@@H]%11O[C@](C)(CCO)[C@@H](O)C[C@H]%11O[C@H]%10C[C@H]9O[C@H]8CC[C@@]7(C)O[C@@]6(C)CC[C@H](C)[C@H]5O[C@H]4C[C@@]3(C)O[C@H]2CC1=C
InChIKey: CGGIJJRCHRKDSK-LGZHBHSXSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Binding affinity to recombinant PDE4D by surface plasmon resonance assay
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 967.25, ALogP 6.43, HBA 14, HBD 3, PSA 162.22, QED 0.19
Compound (SMILES): C=C(C=O)C[C@@H]1C[C@H](O)[C@]2(C)O[C@@H]3C[C@@H]4O[C@@H]5C[C@]6(C)O[C@]7(C)CC[C@@H]8O[C@@H]9C[C@]%10(C)O[C@@H]%11C(C)=CC(=O)O[C@H]%11C[C@H]%10O[C@H]9C[C@@H](C)[C@H]8O[C@H]7C[C@H]6O[C@H]5C/C=C\[C@H]4O[C@H]3C[C@H]2O1
InChIKey: WTXGTTBOKVQBGS-ZOTXBKINSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Binding affinity to recombinant PDE4D by surface plasmon resonance assay
Measurement: Kd = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 881.07, ALogP 5.08, HBA 14, HBD 1, PSA 155.9, QED 0.17
Compound (SMILES): OC[C@H]1O[C@@H](CCOCc2ccccc2)[C@H](OCc2ccccc2)C[C@@H]1O
InChIKey: MONANRYKMPEKTM-FNAHDJPLSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Binding affinity to recombinant PDE4D by surface plasmon resonance assay
Measurement: Kd = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 372.46, ALogP 2.69, HBA 5, HBD 2, PSA 68.15, QED 0.66
Compound (SMILES): Oc1ccc2c(c1)O[C@H](c1ccc(OCCN3CCCCC3)cc1)C1=C2CCOc2cc(O)ccc21
InChIKey: OFYZVZJXVRFMIW-SSEXGKCCSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of fluormone ES2 binding to estrogen receptor beta after 1 hr by fluorescence polarization assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 485.58, ALogP 5.79, HBA 6, HBD 2, PSA 71.39, QED 0.48
Compound (SMILES): Oc1ccc2c(c1)O[C@@H](c1ccc(OCCN3CCCCC3)cc1)C1=C2CCOc2cc(O)ccc21
InChIKey: OFYZVZJXVRFMIW-PMERELPUSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of fluormone ES2 binding to estrogen receptor beta after 1 hr by fluorescence polarization assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 485.58, ALogP 5.79, HBA 6, HBD 2, PSA 71.39, QED 0.48
Compound (SMILES): CCCCCCCCCCCCCCC(c1cccc(OC(=O)N(C)C)c1)N1CCCC1
InChIKey: BDDMBPBERVCBMH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE
Measurement: IC50 = 84300 nM (pChEMBL 4.070000171661377)
Descriptors: MW 444.7, ALogP 7.98, HBA 3, HBD 0, PSA 32.78, QED 0.24
Compound (SMILES): CCCCCCCCCCCCCCC(c1cccc(OC(=O)N(C)C)c1)N(C)C
InChIKey: BEBDJOHPHSJLTN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 418.67, ALogP 7.44, HBA 3, HBD 0, PSA 32.78, QED 0.26
Compound (SMILES): NC(=O)COc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c3cc(F)ccc3n(CCC3CC3)c1=O)N2
InChIKey: KGIYADYGSQVIFX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 500.51, ALogP 2.07, HBA 8, HBD 3, PSA 153.08, QED 0.45