lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNCc2nc(-c3ccc(Cl)cc3)no2)cc1
InChIKey: CQHWRSUFZNEJSA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using fluorogenic substrate Boc-Lys (acetyl)-AMC after 20 mins by homogeneous fluorescence release assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 433.9, ALogP 4.51, HBA 6, HBD 3, PSA 106.07, QED 0.37
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNCc2nc(-c3ccc([N+](=O)[O-])cc3)no2)cc1
InChIKey: BDRCYQNCRYTWTB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using fluorogenic substrate Boc-Lys (acetyl)-AMC after 20 mins by homogeneous fluorescence release assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 444.45, ALogP 3.77, HBA 8, HBD 3, PSA 149.21, QED 0.21
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNCc2nc(-c3ccc(F)cc3)no2)cc1
InChIKey: QPBKWWNMNUELRA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using fluorogenic substrate Boc-Lys (acetyl)-AMC after 20 mins by homogeneous fluorescence release assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 417.44, ALogP 4, HBA 6, HBD 3, PSA 106.07, QED 0.39
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNCc2nc(-c3cccs3)no2)cc1
InChIKey: RSBCERVMBISRML-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using fluorogenic substrate Boc-Lys (acetyl)-AMC after 20 mins by homogeneous fluorescence release assay
Measurement: IC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 405.48, ALogP 3.92, HBA 7, HBD 3, PSA 106.07, QED 0.4
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNCc2nc(-c3cccnc3)no2)cc1
InChIKey: AKQWBZOXKLIDSR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using fluorogenic substrate Boc-Lys (acetyl)-AMC after 20 mins by homogeneous fluorescence release assay
Measurement: IC50 = 5260 nM (pChEMBL 5.28000020980835)
Descriptors: MW 400.44, ALogP 3.26, HBA 7, HBD 3, PSA 118.96, QED 0.41
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNCc2nc(-c3ccccc3Cl)no2)cc1
InChIKey: XEVYWXCPXAPZLW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using fluorogenic substrate Boc-Lys (acetyl)-AMC after 20 mins by homogeneous fluorescence release assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 433.9, ALogP 4.51, HBA 6, HBD 3, PSA 106.07, QED 0.37
Compound (SMILES): O=C(NO)c1ccc(CNCc2nc(-c3ccccc3)no2)cc1
InChIKey: VNQHKBYANKJVHF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using fluorogenic substrate Boc-Lys (acetyl)-AMC after 20 mins by homogeneous fluorescence release assay
Measurement: IC50 = 5730 nM (pChEMBL 5.239999771118164)
Descriptors: MW 324.34, ALogP 2.15, HBA 6, HBD 3, PSA 100.28, QED 0.47
Compound (SMILES): Cc1ccc(-c2noc(CNCc3ccc(C(=O)NO)cc3)n2)cc1
InChIKey: UQQNVHLKGVLXKE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using fluorogenic substrate Boc-Lys (acetyl)-AMC after 20 mins by homogeneous fluorescence release assay
Measurement: IC50 = 6860 nM (pChEMBL 5.159999847412109)
Descriptors: MW 338.37, ALogP 2.45, HBA 6, HBD 3, PSA 100.28, QED 0.47
Compound (SMILES): COc1ccc(-c2noc(CNCc3ccc(C(=O)NO)cc3)n2)cc1
InChIKey: DCPIIEWGXPWHAR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using fluorogenic substrate Boc-Lys (acetyl)-AMC after 20 mins by homogeneous fluorescence release assay
Measurement: IC50 = 8320 nM (pChEMBL 5.079999923706055)
Descriptors: MW 354.37, ALogP 2.15, HBA 7, HBD 3, PSA 109.51, QED 0.44
Compound (SMILES): O=C(NO)c1ccc(CNCc2nc(-c3ccc(C(F)(F)F)cc3)no2)cc1
InChIKey: YGVKLOQEGNQXDE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using fluorogenic substrate Boc-Lys (acetyl)-AMC after 20 mins by homogeneous fluorescence release assay
Measurement: IC50 = 9630 nM (pChEMBL 5.019999980926514)
Descriptors: MW 392.34, ALogP 3.16, HBA 6, HBD 3, PSA 100.28, QED 0.44
Compound (SMILES): O=C(NO)c1ccc(CNCc2nc(-c3ccc(Cl)cc3)no2)cc1
InChIKey: UEZYRNBASLGDRE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using fluorogenic substrate Boc-Lys (acetyl)-AMC after 20 mins by homogeneous fluorescence release assay
Measurement: IC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 358.79, ALogP 2.8, HBA 6, HBD 3, PSA 100.28, QED 0.46
Compound (SMILES): O=C(NO)c1ccc(CNCc2nc(-c3ccc([N+](=O)[O-])cc3)no2)cc1
InChIKey: PRTZUBACELMNIC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using fluorogenic substrate Boc-Lys (acetyl)-AMC after 20 mins by homogeneous fluorescence release assay
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 369.34, ALogP 2.05, HBA 8, HBD 3, PSA 143.42, QED 0.33
Compound (SMILES): O=C(NO)c1ccc(CNCc2nc(-c3ccc(F)cc3)no2)cc1
InChIKey: UDYKIWGKGMYZAM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using fluorogenic substrate Boc-Lys (acetyl)-AMC after 20 mins by homogeneous fluorescence release assay
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 342.33, ALogP 2.28, HBA 6, HBD 3, PSA 100.28, QED 0.47
Compound (SMILES): O=C(NO)c1ccc(CNCc2nc(-c3cccs3)no2)cc1
InChIKey: VENKYRVDNRMBJI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using fluorogenic substrate Boc-Lys (acetyl)-AMC after 20 mins by homogeneous fluorescence release assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.37, ALogP 2.21, HBA 7, HBD 3, PSA 100.28, QED 0.47
Compound (SMILES): CC(=O)Nc1ccc(-c2cccnc2)c(OCc2ccccc2)c1
InChIKey: XLLUZECIDUQXTP-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster fibroblast using 100 nM [3H]-11-deoxycorticosterone as substrate after 25 mins by HPLC analysis
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 318.38, ALogP 4.29, HBA 3, HBD 1, PSA 51.22, QED 0.76
Compound (SMILES): O=C(Nc1ccc(-c2cccnc2)c(OCc2ccccc2)c1)c1ccc(F)cc1
InChIKey: RANNUJSIKAGERM-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster fibroblast using 100 nM [3H]-11-deoxycorticosterone as substrate after 25 mins by HPLC analysis
Measurement: IC50 = 1207 nM (pChEMBL 5.920000076293945)
Descriptors: MW 398.44, ALogP 5.72, HBA 3, HBD 1, PSA 51.22, QED 0.45
Compound (SMILES): Nc1ccc(-c2cccnc2)c(OCc2ccccc2)c1
InChIKey: AWABUAVFINXSIH-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster fibroblast using 100 nM [3H]-11-deoxycorticosterone as substrate after 25 mins by HPLC analysis
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 276.34, ALogP 3.91, HBA 3, HBD 1, PSA 48.14, QED 0.73
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cccnc2)c(OCc2ccccc2)c1
InChIKey: YLRVMCQQJPRAJA-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster fibroblast using 100 nM [3H]-11-deoxycorticosterone as substrate after 25 mins by HPLC analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 306.32, ALogP 4.24, HBA 4, HBD 0, PSA 65.26, QED 0.52
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cccnc2)c(OCCc2ccccc2)c1
InChIKey: JADGDGGIQZJLDU-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster fibroblast using 100 nM [3H]-11-deoxycorticosterone as substrate after 25 mins by HPLC analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 320.35, ALogP 4.28, HBA 4, HBD 0, PSA 65.26, QED 0.5
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cccnc2)c(OCCCc2ccccc2)c1
InChIKey: FYPJWRPXWJDUJX-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster fibroblast using 100 nM [3H]-11-deoxycorticosterone as substrate after 25 mins by HPLC analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 334.38, ALogP 4.67, HBA 4, HBD 0, PSA 65.26, QED 0.36
Compound (SMILES): O=[N+]([O-])c1ccc(-c2ccncc2)c(OCc2ccccc2)c1
InChIKey: OVXKQKSKDOQCOM-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster fibroblast using 100 nM [3H]-11-deoxycorticosterone as substrate after 25 mins by HPLC analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 306.32, ALogP 4.24, HBA 4, HBD 0, PSA 65.26, QED 0.52
Compound (SMILES): O=[N+]([O-])c1ccc(-c2ccncc2)c(OCCc2ccccc2)c1
InChIKey: NJQHXTMWQLKXLM-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster fibroblast using 100 nM [3H]-11-deoxycorticosterone as substrate after 25 mins by HPLC analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 320.35, ALogP 4.28, HBA 4, HBD 0, PSA 65.26, QED 0.5
Compound (SMILES): O=[N+]([O-])c1ccc(-c2ccncc2)c(OCCCc2ccccc2)c1
InChIKey: IGXKTKWIRHTBJG-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster fibroblast using 100 nM [3H]-11-deoxycorticosterone as substrate after 25 mins by HPLC analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 334.38, ALogP 4.67, HBA 4, HBD 0, PSA 65.26, QED 0.36
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cccnc2)cc1OCCc1ccccc1
InChIKey: WNYPYRALTLDIFT-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster fibroblast using 100 nM [3H]-11-deoxycorticosterone as substrate after 25 mins by HPLC analysis
Measurement: IC50 = 508 nM (pChEMBL 6.289999961853027)
Descriptors: MW 320.35, ALogP 4.28, HBA 4, HBD 0, PSA 65.26, QED 0.5
Compound (SMILES): O=[N+]([O-])c1ccc(-c2ccncc2)cc1OCCc1ccccc1
InChIKey: BSKQBAFMRGGMAL-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster fibroblast using 100 nM [3H]-11-deoxycorticosterone as substrate after 25 mins by HPLC analysis
Measurement: IC50 = 1201 nM (pChEMBL 5.920000076293945)
Descriptors: MW 320.35, ALogP 4.28, HBA 4, HBD 0, PSA 65.26, QED 0.5
Compound (SMILES): Fc1ccc(-c2cccnc2)c(OCCc2ccccc2)c1
InChIKey: UFNCAXFWTSDYDN-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster fibroblast using 100 nM [3H]-11-deoxycorticosterone as substrate after 25 mins by HPLC analysis
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 293.34, ALogP 4.51, HBA 2, HBD 0, PSA 22.12, QED 0.69
Compound (SMILES): Fc1ccc(-c2ccncc2)c(OCCc2ccccc2)c1
InChIKey: KDRBDEJFXQUCNW-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster fibroblast using 100 nM [3H]-11-deoxycorticosterone as substrate after 25 mins by HPLC analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 293.34, ALogP 4.51, HBA 2, HBD 0, PSA 22.12, QED 0.69
Compound (SMILES): COc1ccc(-c2cccnc2)c(OCCc2ccccc2)c1
InChIKey: ZGADYBFBSDJLHH-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster fibroblast using 100 nM [3H]-11-deoxycorticosterone as substrate after 25 mins by HPLC analysis
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 305.38, ALogP 4.38, HBA 3, HBD 0, PSA 31.35, QED 0.68
Compound (SMILES): COc1ccc(-c2ccncc2)c(OCCc2ccccc2)c1
InChIKey: SVMXAWVURNZAHB-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster fibroblast using 100 nM [3H]-11-deoxycorticosterone as substrate after 25 mins by HPLC analysis
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 305.38, ALogP 4.38, HBA 3, HBD 0, PSA 31.35, QED 0.68
Compound (SMILES): FC(F)(F)c1ccc(-c2cccnc2)c(OCCc2ccccc2)c1
InChIKey: PBAJHLVQKDGFHP-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster fibroblast using 100 nM [3H]-11-deoxycorticosterone as substrate after 25 mins by HPLC analysis
Measurement: IC50 = 812 nM (pChEMBL 6.090000152587891)
Descriptors: MW 343.35, ALogP 5.39, HBA 2, HBD 0, PSA 22.12, QED 0.62
Compound (SMILES): FC(F)(F)c1ccc(-c2ccncc2)c(OCCc2ccccc2)c1
InChIKey: MZWHNGPXADHQGB-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster fibroblast using 100 nM [3H]-11-deoxycorticosterone as substrate after 25 mins by HPLC analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 343.35, ALogP 5.39, HBA 2, HBD 0, PSA 22.12, QED 0.62
Compound (SMILES): N#Cc1ccc(-c2cccnc2)c(OCCc2ccccc2)c1
InChIKey: TYMOGYMPNZWWKQ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster fibroblast using 100 nM [3H]-11-deoxycorticosterone as substrate after 25 mins by HPLC analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 300.36, ALogP 4.24, HBA 3, HBD 0, PSA 45.91, QED 0.71
Compound (SMILES): N#Cc1ccc(-c2ccncc2)c(OCCc2ccccc2)c1
InChIKey: FGLQOZQIGZKPTR-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster fibroblast using 100 nM [3H]-11-deoxycorticosterone as substrate after 25 mins by HPLC analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 300.36, ALogP 4.24, HBA 3, HBD 0, PSA 45.91, QED 0.71
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cccnc2)c(OCCc2ccccc2)c1
InChIKey: IZOOABMVTBSYHI-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster fibroblast using 100 nM [3H]-11-deoxycorticosterone as substrate after 25 mins by HPLC analysis
Measurement: IC50 = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 346.43, ALogP 4.07, HBA 3, HBD 0, PSA 42.43, QED 0.68
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccncc2)c(OCCc2ccccc2)c1
InChIKey: UVSYNNQAYNBHMR-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster fibroblast using 100 nM [3H]-11-deoxycorticosterone as substrate after 25 mins by HPLC analysis
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 346.43, ALogP 4.07, HBA 3, HBD 0, PSA 42.43, QED 0.68
Compound (SMILES): c1ccc(CCOc2cccnc2-c2cccnc2)cc1
InChIKey: OLGGYQLENPSHPL-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster fibroblast using 100 nM [3H]-11-deoxycorticosterone as substrate after 25 mins by HPLC analysis
Measurement: IC50 = 1665 nM (pChEMBL 5.78000020980835)
Descriptors: MW 276.34, ALogP 3.77, HBA 3, HBD 0, PSA 35.01, QED 0.71
Compound (SMILES): c1ccc(CCOc2cccnc2-c2ccncc2)cc1
InChIKey: NBWUYSDPFJRKEY-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster fibroblast using 100 nM [3H]-11-deoxycorticosterone as substrate after 25 mins by HPLC analysis
Measurement: IC50 = 2665 nM (pChEMBL 5.570000171661377)
Descriptors: MW 276.34, ALogP 3.77, HBA 3, HBD 0, PSA 35.01, QED 0.71
Compound (SMILES): O=[N+]([O-])c1ccc(Cc2cccnc2)c(OCCc2ccccc2)c1
InChIKey: BFRUEBOGSICGKZ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster fibroblast using 100 nM [3H]-11-deoxycorticosterone as substrate after 25 mins by HPLC analysis
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 334.38, ALogP 4.2, HBA 4, HBD 0, PSA 65.26, QED 0.48
Compound (SMILES): O=[N+]([O-])c1ccc(Cc2ccncc2)c(OCCc2ccccc2)c1
InChIKey: KEFDYWRWIBRFTC-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster fibroblast using 100 nM [3H]-11-deoxycorticosterone as substrate after 25 mins by HPLC analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 334.38, ALogP 4.2, HBA 4, HBD 0, PSA 65.26, QED 0.48
Compound (SMILES): COc1ccc(C(=O)N2N=C(c3ccc(OC)c4c3OC(C)(C)C=C4)CC2c2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: HEFMQTWEOZTUSL-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in LPS-stimulated mouse RAW264.7 cells using L-Arginine substrate incubated for 2 hrs by fluorescence spectrometry
Measurement: IC50 = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 558.63, ALogP 5.91, HBA 8, HBD 0, PSA 88.05, QED 0.34
Compound (SMILES): COc1ccc(C2=NN(C(C)=O)C(c3cc(OC)c(OC)c(OC)c3)C2)c2c1C=CC(C)(C)O2
InChIKey: MANCAFDOUMMNQJ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in LPS-stimulated mouse RAW264.7 cells using L-Arginine substrate incubated for 2 hrs by fluorescence spectrometry
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 466.53, ALogP 4.6, HBA 7, HBD 0, PSA 78.82, QED 0.62
Compound (SMILES): COc1ccc(C2=NN(C(=O)CCl)C(c3cc(OC)c(OC)c(OC)c3)C2)c2c1C=CC(C)(C)O2
InChIKey: QGQNHCCPPAFOPF-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in LPS-stimulated mouse RAW264.7 cells using L-Arginine substrate incubated for 2 hrs by fluorescence spectrometry
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 500.98, ALogP 4.82, HBA 7, HBD 0, PSA 78.82, QED 0.51
Compound (SMILES): O=c1[nH]nc2c3c(cccc13)N=C(c1ccccc1)N2
InChIKey: DXFSHLOHUNDMJX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 262.27, ALogP 2.43, HBA 4, HBD 2, PSA 70.14, QED 0.71
Compound (SMILES): Cc1ccc(C2=Nc3cccc4c(=O)[nH]nc(c34)N2)cc1
InChIKey: PHDOILWGNAVLBO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 276.3, ALogP 2.74, HBA 4, HBD 2, PSA 70.14, QED 0.72
Compound (SMILES): C[C@H]1c2cccc(CC(C)(C)O)c2C[C@H](CO)N1C(=O)Cc1c(Cl)cccc1Cl
InChIKey: QBKZBAUOKUPKIJ-GOEBONIOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Positive allosteric modulator activity at human D1 receptor stably expressed in HEK293 cells assessed as potentiation of EC20 dopamine-induced cAMP accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 436.38, ALogP 4.36, HBA 3, HBD 2, PSA 60.77, QED 0.73
Compound (SMILES): Cc1cc(-c2cnn3c2C(=O)N(c2ccc(C(F)(F)F)cc2)C[C@@H]3C)ccn1
InChIKey: GOYOLHWWQMGLGG-ZDUSSCGKSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulation of human mGluR2 receptor expressed in CHO cell membranes assessed as inhibition of glutamate responses after 30 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 386.38, ALogP 4.49, HBA 4, HBD 0, PSA 51.02, QED 0.65
Compound (SMILES): CCC1CN(c2ccc(C(F)(F)F)cc2)C(=O)c2c(-c3ccnc(C)c3)cnn21
InChIKey: XUFKUJQJBRITKF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulation of human mGluR2 receptor expressed in CHO cell membranes assessed as inhibition of glutamate responses after 30 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 400.4, ALogP 4.88, HBA 4, HBD 0, PSA 51.02, QED 0.63
Compound (SMILES): C[C@H]1CN(c2ccc(C(F)(F)F)c(Cl)c2)C(=O)c2c(-c3ccnc(C#N)c3)cnn21
InChIKey: KGBDMWFECNYBHH-NSHDSACASA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulation of human mGluR2 receptor expressed in CHO cell membranes assessed as inhibition of glutamate responses after 30 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 6.918 nM (pChEMBL 8.15999984741211)
Descriptors: MW 431.81, ALogP 4.71, HBA 5, HBD 0, PSA 74.81, QED 0.59
Compound (SMILES): Cc1cc(-c2cnn3c2C(=O)N(c2ccc(C(C)O)cc2)C[C@@H]3C)ccn1
InChIKey: FKQDFIOIDWQKRT-MLCCFXAWSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulation of human mGluR2 receptor expressed in CHO cell membranes assessed as inhibition of glutamate responses after 30 mins by [35S]GTPgammaS binding assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 362.43, ALogP 3.53, HBA 5, HBD 1, PSA 71.25, QED 0.77
Compound (SMILES): Cc1cc2ccccc2c(C(C)(C)NC(=O)[C@H]2[C@@H]3CNC[C@@H]32)n1
InChIKey: GSKQCADKMBMWTN-ZSHCYNCHSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [3-125l-Tyr]-somatostatin-(1 -14) from human recombinant somatostatin 1 receptor expressed in CHO cell membranes incubated for 180 mins
Measurement: Ki = 848 nM (pChEMBL 6.070000171661377)
Descriptors: MW 309.41, ALogP 2.36, HBA 3, HBD 2, PSA 54.02, QED 0.91
Compound (SMILES): Cn1nc(C(C)(C)NC(=O)[C@H]2[C@@H]3CNC[C@@H]32)c2ccccc21
InChIKey: HKKUYICHOOHPHK-IMRBUKKESA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [3-125l-Tyr]-somatostatin-(1 -14) from human recombinant somatostatin 1 receptor expressed in CHO cell membranes incubated for 180 mins
Measurement: Ki = 4535 nM (pChEMBL 5.340000152587891)
Descriptors: MW 298.39, ALogP 1.39, HBA 4, HBD 2, PSA 58.95, QED 0.9
Compound (SMILES): CC(C)(NC(=O)[C@H]1[C@@H]2CNC[C@@H]21)c1noc2c(F)cccc12
InChIKey: WAEYURGKDVTCPM-IAZYJMLFSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [3-125l-Tyr]-somatostatin-(1 -14) from human recombinant somatostatin 4 receptor expressed in CHO cell membranes incubated for 180 mins
Measurement: Ki = 46.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 303.34, ALogP 1.78, HBA 4, HBD 2, PSA 67.16, QED 0.91
Compound (SMILES): Cc1nc(C(C)(C)NC(=O)[C@H]2[C@@H]3CNC[C@@H]32)c2ccccc2n1
InChIKey: LQCKJXUIGFQXBA-NHAGDIPZSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [3-125l-Tyr]-somatostatin-(1 -14) from human recombinant somatostatin 4 receptor expressed in CHO cell membranes incubated for 180 mins
Measurement: Ki = 70.3 nM (pChEMBL 7.150000095367432)
Descriptors: MW 310.4, ALogP 1.75, HBA 4, HBD 2, PSA 66.91, QED 0.91
Compound (SMILES): CC[C@@]12C[C@@](C)(O)[C@](O)(c3ccccc3)C[C@H]1CCc1cc(O)ccc12
InChIKey: VWFKACUYWYZVSW-RLLPEYFOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human SW1353 cells assessed as repression of IL-1-induced MMP-13 production after 24 hrs by ELISA
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 352.47, ALogP 4.04, HBA 3, HBD 3, PSA 60.69, QED 0.76
Compound (SMILES): CC[C@@]12C[C@](O)(CC)[C@](O)(c3ccccc3)C[C@H]1CCc1cc(O)ccc12
InChIKey: XPOMWHAEDKURHV-OTUUDDROSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human SW1353 cells assessed as repression of IL-1-induced MMP-13 production after 24 hrs by ELISA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 366.5, ALogP 4.43, HBA 3, HBD 3, PSA 60.69, QED 0.75
Compound (SMILES): C=C[C@@]1(O)C[C@@]2(CC)c3ccc(O)cc3CC[C@@H]2C[C@@]1(O)c1ccccc1
InChIKey: KKYYWFSCEGWMIP-OTUUDDROSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human SW1353 cells assessed as repression of IL-1-induced MMP-13 production after 24 hrs by ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 364.49, ALogP 4.2, HBA 3, HBD 3, PSA 60.69, QED 0.72
Compound (SMILES): CC[C@@]12C[C@](C)(O)[C@](O)(c3ccccc3)C[C@H]1CCc1cc(O)ccc12
InChIKey: VWFKACUYWYZVSW-YJSIEXFISA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human SW1353 cells assessed as repression of IL-1-induced MMP-13 production after 24 hrs by ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 352.47, ALogP 4.04, HBA 3, HBD 3, PSA 60.69, QED 0.76
Compound (SMILES): CC[C@@]12C[C@@](C)(O)[C@](O)(c3ccc(C)cc3)C[C@H]1CCc1cc(O)ccc12
InChIKey: JSEFCPKOHDEAAB-OTUUDDROSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human SW1353 cells assessed as repression of IL-1-induced MMP-13 production after 24 hrs by ELISA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 366.5, ALogP 4.34, HBA 3, HBD 3, PSA 60.69, QED 0.74
Compound (SMILES): CC[C@@]12C[C@@](C)(O)[C@](O)(c3ccccn3)C[C@H]1CCc1cc(O)ccc12
InChIKey: FFQOXLXOLKJRFG-XUFNMVPLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human SW1353 cells assessed as repression of IL-1-induced MMP-13 production after 24 hrs by ELISA
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 353.46, ALogP 3.43, HBA 4, HBD 3, PSA 73.58, QED 0.77
Compound (SMILES): CC[C@@]12C[C@@](C)(O)[C@](O)(c3cccnc3)C[C@H]1CCc1cc(O)ccc12
InChIKey: KDUBEHWLJHNXHQ-XUFNMVPLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human SW1353 cells assessed as repression of IL-1-induced MMP-13 production after 24 hrs by ELISA
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 353.46, ALogP 3.43, HBA 4, HBD 3, PSA 73.58, QED 0.77
Compound (SMILES): CC[C@@]12C[C@@](C)(O)[C@](O)(c3ccncc3)C[C@H]1CCc1cc(O)ccc12
InChIKey: QFASAOKHBCPVQE-BRKWEVRTSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 353.46, ALogP 3.43, HBA 4, HBD 3, PSA 73.58, QED 0.77
Compound (SMILES): CC[C@@]12C[C@@](C)(O)[C@](O)(c3nccs3)C[C@H]1CCc1cc(O)ccc12
InChIKey: JJKRJVYCNAXILF-LMFCIFFHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 359.49, ALogP 3.49, HBA 5, HBD 3, PSA 73.58, QED 0.77
Compound (SMILES): CC[C@@]12C[C@@](C)(O)[C@@](C)(O)C[C@H]1CCc1cc(O)ccc12
InChIKey: KLOVQMUYXAAXQL-BVPBIZIASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 290.4, ALogP 2.9, HBA 3, HBD 3, PSA 60.69, QED 0.75
Compound (SMILES): CC[C@@]12C[C@@](C)(O)[C@](O)(CC)C[C@H]1CCc1cc(O)ccc12
InChIKey: ONEZONATCLFMDO-AXUOBQJMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 304.43, ALogP 3.29, HBA 3, HBD 3, PSA 60.69, QED 0.79
Compound (SMILES): CCC[C@]1(O)C[C@H]2CCc3cc(O)ccc3[C@]2(CC)C[C@@]1(C)O
InChIKey: ILTWJEHUPGGRJY-XLNTUCKNSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
Measurement: IC50 = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 318.46, ALogP 3.68, HBA 3, HBD 3, PSA 60.69, QED 0.8
Compound (SMILES): C=CC[C@]1(O)C[C@H]2CCc3cc(O)ccc3[C@]2(CC)C[C@@]1(C)O
InChIKey: LICOXDHXTVWUKR-XLNTUCKNSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
Measurement: IC50 = 35.4 nM (pChEMBL 7.449999809265137)
Descriptors: MW 316.44, ALogP 3.45, HBA 3, HBD 3, PSA 60.69, QED 0.75
Compound (SMILES): C=C[C@]1(O)C[C@H]2CCc3cc(O)ccc3[C@]2(CC)C[C@@]1(C)O
InChIKey: WWOOXNVZXULGBI-AXUOBQJMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 302.41, ALogP 3.06, HBA 3, HBD 3, PSA 60.69, QED 0.74
Compound (SMILES): C/C=C/[C@]1(O)C[C@H]2CCc3cc(O)ccc3[C@]2(CC)C[C@@]1(C)O
InChIKey: JMEHAGWFVONUHH-IPKWIYIUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 316.44, ALogP 3.45, HBA 3, HBD 3, PSA 60.69, QED 0.73
Compound (SMILES): CC#C[C@]1(O)C[C@H]2CCc3cc(O)ccc3[C@]2(CC)C[C@@]1(C)O
InChIKey: OHSVDENSKJRCTF-XLNTUCKNSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 314.43, ALogP 2.9, HBA 3, HBD 3, PSA 60.69, QED 0.7
Compound (SMILES): CC[C@@]12C[C@@](C)(O)[C@](O)(c3ccccc3)C[C@H]1CC(=O)c1cc(O)ccc12
InChIKey: WJONSVSPXOEVBZ-HKDUHGGJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 366.46, ALogP 3.68, HBA 4, HBD 3, PSA 77.76, QED 0.76
Compound (SMILES): CC[C@@]12C[C@@](C)(O)[C@](O)(c3ccccc3)C[C@H]1CC(O)c1cc(O)ccc12
InChIKey: TVWNDZCYNFGPAB-LHYCHRTQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 368.47, ALogP 3.53, HBA 4, HBD 4, PSA 80.92, QED 0.65
Compound (SMILES): CC[C@@]12C[C@@](C)(O)[C@](O)(c3ccccc3)C[C@H]1C=Cc1cc(O)ccc12
InChIKey: IRIIUDZNMALVTI-RLLPEYFOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 350.46, ALogP 4.12, HBA 3, HBD 3, PSA 60.69, QED 0.76
Compound (SMILES): CC[C@@]12C[C@@](C)(O)[C@](O)(c3ccccc3)C[C@H]1C=C(C)c1cc(O)ccc12
InChIKey: SYEXEROQLLTYNG-RKNIQEAPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 364.49, ALogP 4.51, HBA 3, HBD 3, PSA 60.69, QED 0.73
Compound (SMILES): CC[C@@]12C[C@@](C)(O)[C@](O)(c3ccccc3)C[C@H]1CC(=O)c1cc(OC(=O)c3ccccc3)ccc12
InChIKey: WVIFMGUBKMMSRJ-TXDQJMHASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 470.57, ALogP 5.19, HBA 5, HBD 2, PSA 83.83, QED 0.41
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3(c4cc(F)ccc4Cl)CCC3)C(F)(F)F)cc12
InChIKey: PDEYZVGOCYDQJF-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 498.86, ALogP 5.03, HBA 5, HBD 2, PSA 92.43, QED 0.48
Compound (SMILES): CCOC(=O)CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
InChIKey: DCANVTYBPWSTEA-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 540.45, ALogP 6.31, HBA 6, HBD 0, PSA 71.97, QED 0.31
Compound (SMILES): O=C(O)CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
InChIKey: DNPASMRSCZTSNY-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 512.39, ALogP 5.83, HBA 5, HBD 1, PSA 82.97, QED 0.43
Compound (SMILES): CCOC(=O)CNC(=O)CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
InChIKey: FJUDTUNRZFLVMO-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 597.5, ALogP 5.42, HBA 7, HBD 1, PSA 101.07, QED 0.31
Compound (SMILES): CCOC(=O)CCNC(=O)CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
InChIKey: IIZAIMAUDSHALP-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 611.53, ALogP 5.81, HBA 7, HBD 1, PSA 101.07, QED 0.27
Compound (SMILES): CCOC(=O)CN(C)C(=O)CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
InChIKey: RXGLNLGKRTXXRW-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 611.53, ALogP 5.76, HBA 7, HBD 0, PSA 92.28, QED 0.27
Compound (SMILES): O=C(O)CNC(=O)CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
InChIKey: SQYFPTDVJFLIMT-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 569.45, ALogP 4.94, HBA 6, HBD 2, PSA 112.07, QED 0.38
Compound (SMILES): O=C(O)CCNC(=O)CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
InChIKey: SFKDOFIRXNPMLB-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 583.47, ALogP 5.33, HBA 6, HBD 2, PSA 112.07, QED 0.33
Compound (SMILES): CN(CC(=O)O)C(=O)CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
InChIKey: MOFOOYBSMHSAHK-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 583.47, ALogP 5.29, HBA 6, HBD 1, PSA 103.28, QED 0.37
Compound (SMILES): O=C(CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl)NCCOCCOCCOCCNC(=O)CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
InChIKey: MFMRXWDCIXCIMX-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 1181.01
Compound (SMILES): O=C(CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl)NCCOCCOCCOCCOCCOCCOCCNC(=O)CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
InChIKey: DUCLZGWXZLMMTP-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 1313.17
Compound (SMILES): O=C(CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl)NCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
InChIKey: LKFQNWRJVVYLHV-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 1401.28
Compound (SMILES): O=C(c1ccccc1)C1C(=O)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)C1=O
InChIKey: ILBMLQVDTUJJKC-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Binding affinity to human recombinant P300 catalytic domain by SPR analysis
Measurement: Kd = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 412.45, ALogP 3.68, HBA 4, HBD 0, PSA 74.76, QED 0.46
Compound (SMILES): CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(Oc4ccc5c(c4)CC(=O)N5)c3)cc2C(F)(F)F)CC1
InChIKey: AOZPVMOOEJAZGK-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of human DDR1 in doxycycline-stimulated human U2OS cells assessed as inhibition of collagen-1-induced autophosphorylation incubated for 1 hr
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 552.6, ALogP 5.69, HBA 5, HBD 2, PSA 73.91, QED 0.39
Compound (SMILES): O=C1C(Cc2ccccc2)C(=O)N(Cc2ccccc2)C(=O)N1Cc1ccccc1
InChIKey: SFFBIIMMBIRGKT-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Binding affinity to human recombinant P300 catalytic domain by SPR analysis
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 398.46, ALogP 4.04, HBA 3, HBD 0, PSA 57.69, QED 0.59
Compound (SMILES): O=C1C(=Cc2ccc(O)cc2)C(=O)N(Cc2ccccc2)C(=O)N1Cc1ccccc1
InChIKey: UKSHIYSCOTVTNF-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of P300 (unknown origin) using histone H3/[acetyl-3H]-acetyl coenzyme A as substrate
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 412.45, ALogP 3.97, HBA 4, HBD 1, PSA 77.92, QED 0.51
Compound (SMILES): O=C1C(=Cc2ccc(O)c(O)c2)C(=O)N(Cc2ccccc2)C(=O)N1Cc1ccccc1
InChIKey: DQICKYNJIOXFEC-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of P300 (unknown origin) using histone H3/[acetyl-3H]-acetyl coenzyme A as substrate
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 428.44, ALogP 3.67, HBA 5, HBD 2, PSA 98.15, QED 0.37
Compound (SMILES): COc1ccc(C=C2C(=O)N(Cc3ccccc3)C(=O)N(Cc3ccccc3)C2=O)cc1O
InChIKey: HHRCOABDJJBRDM-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of P300 (unknown origin) using histone H3/[acetyl-3H]-acetyl coenzyme A as substrate
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 442.47, ALogP 3.98, HBA 5, HBD 1, PSA 87.15, QED 0.46
Compound (SMILES): COc1cc(C=C2C(=O)N(Cc3ccccc3)C(=O)N(Cc3ccccc3)C2=O)ccc1O
InChIKey: JOMXCPXAQPWTEV-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of P300 (unknown origin) using histone H3/[acetyl-3H]-acetyl coenzyme A as substrate
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 442.47, ALogP 3.98, HBA 5, HBD 1, PSA 87.15, QED 0.46
Compound (SMILES): COc1ccc(C=C2C(=O)N(Cc3ccccc3)C(=O)N(Cc3ccccc3)C2=O)cc1OC
InChIKey: UDTBYTKDBAJLNK-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of P300 (unknown origin) using histone H3/[acetyl-3H]-acetyl coenzyme A as substrate
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 456.5, ALogP 4.28, HBA 5, HBD 0, PSA 76.15, QED 0.39
Compound (SMILES): COc1ccc(C=C2C(=O)N(Cc3ccccc3)C(=O)N(Cc3ccccc3)C2=O)cc1
InChIKey: KNMCTAJBZVTFNI-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of P300 (unknown origin) using histone H3/[acetyl-3H]-acetyl coenzyme A as substrate
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 426.47, ALogP 4.27, HBA 4, HBD 0, PSA 66.92, QED 0.44
Compound (SMILES): CC(C)CN1C(=O)C(=Cc2ccc(O)cc2)C(=O)N(CC(C)C)C1=O
InChIKey: HJQUBZLZMYZANN-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of P300 (unknown origin) using histone H3/[acetyl-3H]-acetyl coenzyme A as substrate
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 344.41, ALogP 2.88, HBA 4, HBD 1, PSA 77.92, QED 0.66
Compound (SMILES): CC(C)CN1C(=O)C(=Cc2ccc(O)c(O)c2)C(=O)N(CC(C)C)C1=O
InChIKey: OIIBOVLQLKUWKP-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of P300 (unknown origin) using histone H3/[acetyl-3H]-acetyl coenzyme A as substrate
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 360.41, ALogP 2.58, HBA 5, HBD 2, PSA 98.15, QED 0.48
Compound (SMILES): COc1ccc(C=C2C(=O)N(CC(C)C)C(=O)N(CC(C)C)C2=O)cc1O
InChIKey: FQEALGMVZIVVRV-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of P300 (unknown origin) using histone H3/[acetyl-3H]-acetyl coenzyme A as substrate
Measurement: IC50 = 31400 nM (pChEMBL 4.5)
Descriptors: MW 374.44, ALogP 2.89, HBA 5, HBD 1, PSA 87.15, QED 0.61
Compound (SMILES): COc1cc(C=C2C(=O)N(CC(C)C)C(=O)N(CC(C)C)C2=O)ccc1O
InChIKey: HPDNPZWCOOOGAP-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of P300 (unknown origin) using histone H3/[acetyl-3H]-acetyl coenzyme A as substrate
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 374.44, ALogP 2.89, HBA 5, HBD 1, PSA 87.15, QED 0.61
Compound (SMILES): C=CCN1C(=O)C(=Cc2ccc(O)c(OC)c2)C(=O)N(CC=C)C1=O
InChIKey: AMQOGZWODIWPDY-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of P300 (unknown origin) using histone H3/[acetyl-3H]-acetyl coenzyme A as substrate
Measurement: IC50 = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 342.35, ALogP 1.95, HBA 5, HBD 1, PSA 87.15, QED 0.48
Compound (SMILES): CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\Cc1ccc(Cc2cc(C)c(C)cc2[N+](=O)[O-])o1
InChIKey: AYQYIBVVCJFCAE-KSEXSDGBSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of P300 (unknown origin) using histone H3/[acetyl-3H]-acetyl coenzyme A as substrate
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 473.49, ALogP 4.99, HBA 6, HBD 1, PSA 126.25, QED 0.29
Compound (SMILES): Cc1cc(O)cc(C)c1C=C1C(=O)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)C1=O
InChIKey: LUGQBJDYUPNAQQ-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant P300 (unknown origin)
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 440.5, ALogP 4.58, HBA 4, HBD 1, PSA 77.92, QED 0.47
Compound (SMILES): CN1CCN(c2ccc(Nc3cc(-c4c[nH]c5ccccc45)ncn3)cc2)CC1
InChIKey: BMFODXAZKLMRNP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant Dyrk1B (unknown origin) using FITC-Asp-His-Thr-Gly-Phe-Leu-Thr-Glu-Tyr-Val-Ala-Thr-Arg-NH2 as substrate after 60 mins
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 384.49, ALogP 4.12, HBA 5, HBD 2, PSA 60.08, QED 0.55
Compound (SMILES): CN1CCN(c2ccc(Nc3cc(-c4c[nH]c5cnccc45)ncn3)cc2)CC1
InChIKey: MGLSXXJUCASPKK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant Dyrk1B (unknown origin) using FITC-Asp-His-Thr-Gly-Phe-Leu-Thr-Glu-Tyr-Val-Ala-Thr-Arg-NH2 as substrate after 60 mins
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 385.48, ALogP 3.52, HBA 6, HBD 2, PSA 72.97, QED 0.56
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1cc(-c2c[nH]c3cnccc23)ncn1
InChIKey: GZCPTOJBBPEFMY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant Dyrk1B (unknown origin) using FITC-Asp-His-Thr-Gly-Phe-Leu-Thr-Glu-Tyr-Val-Ala-Thr-Arg-NH2 as substrate after 60 mins
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 415.5, ALogP 3.52, HBA 7, HBD 2, PSA 82.2, QED 0.52
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1cc(-c2c[nH]c3cnccc23)ncn1
InChIKey: OEMURATYWKELKJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant Dyrk1B (unknown origin) using FITC-Asp-His-Thr-Gly-Phe-Leu-Thr-Glu-Tyr-Val-Ala-Thr-Arg-NH2 as substrate after 60 mins
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 443.51, ALogP 3.44, HBA 7, HBD 2, PSA 99.27, QED 0.49
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1cc(-c2cn(C)c3cnccc23)ncn1
InChIKey: FAJUKMUPSMAZEK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant Dyrk1B (unknown origin) using FITC-Asp-His-Thr-Gly-Phe-Leu-Thr-Glu-Tyr-Val-Ala-Thr-Arg-NH2 as substrate after 60 mins
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 457.54, ALogP 3.45, HBA 8, HBD 1, PSA 88.41, QED 0.49
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1nccc(-c2c[nH]c3cnccc23)n1
InChIKey: KSIRCFGDZWDBAM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant Dyrk1B (unknown origin) using FITC-Asp-His-Thr-Gly-Phe-Leu-Thr-Glu-Tyr-Val-Ala-Thr-Arg-NH2 as substrate after 60 mins
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 443.51, ALogP 3.44, HBA 7, HBD 2, PSA 99.27, QED 0.49