lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccc(C)cc2[nH]1)C(F)(F)F
InChIKey: JZFUUMIFIPVITG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of tetramethylrhodamine-labeled Dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 423.45, ALogP 5.83, HBA 2, HBD 2, PSA 45.25, QED 0.49
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccc(C(F)(F)F)cc2[nH]1)C(F)(F)F
InChIKey: NIJXJFCGNYEYSG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of tetramethylrhodamine-labeled Dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 477.42, ALogP 6.54, HBA 2, HBD 2, PSA 45.25, QED 0.4
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccc(C#N)cc2[nH]1)C(F)(F)F
InChIKey: KJUOEYJRZUJJLM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of tetramethylrhodamine-labeled Dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 434.43, ALogP 5.39, HBA 3, HBD 2, PSA 69.04, QED 0.51
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ccccc2[nH]1)C(F)(F)F)c1cccc2c1OCC2
InChIKey: NNTHLQVZGURUAX-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of tetramethylrhodamine-labeled Dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 403.44, ALogP 5.31, HBA 2, HBD 2, PSA 45.25, QED 0.61
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ccccc2[nH]1)C(F)(F)F)c1cc(F)cc2c1OCC2
InChIKey: UUIWYLMDKKQBJQ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of tetramethylrhodamine-labeled Dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 421.43, ALogP 5.45, HBA 2, HBD 2, PSA 45.25, QED 0.54
Compound (SMILES): Cc1cc2c(c(C(C)(C)CC(O)(Cc3cc4ccccc4[nH]3)C(F)(F)F)c1)OCC2
InChIKey: USMFOMVHIKQVEN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of tetramethylrhodamine-labeled Dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 417.47, ALogP 5.62, HBA 2, HBD 2, PSA 45.25, QED 0.57
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ccccc2[nH]1)C(F)(F)F)c1cc(Br)cc2c1OCC2
InChIKey: PKGWJFNRGGGBJB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of tetramethylrhodamine-labeled Dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 482.34, ALogP 6.07, HBA 2, HBD 2, PSA 45.25, QED 0.46
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ccccc2[nH]1)C(F)(F)F)c1cc(C#N)cc2c1OCC2
InChIKey: QOZZBCZFOZCNQK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of tetramethylrhodamine-labeled Dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 428.45, ALogP 5.18, HBA 3, HBD 2, PSA 69.04, QED 0.59
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ccccc2[nH]1)C(F)(F)F)c1cc(S(C)(=O)=O)cc2c1OCC2
InChIKey: MTJXQXWQRBOMIO-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of tetramethylrhodamine-labeled Dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 481.54, ALogP 4.71, HBA 4, HBD 2, PSA 79.39, QED 0.53
Compound (SMILES): CC(C)(CC(O)(Cc1cc2cc(C#N)ccc2[nH]1)C(F)(F)F)c1cc(S(C)(=O)=O)cc2c1OCC2
InChIKey: PTSVXOMDYDMATJ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human HeLa cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 506.55, ALogP 4.58, HBA 5, HBD 2, PSA 103.18, QED 0.51
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ccc(C#N)cc2[nH]1)C(F)(F)F)c1cc(S(C)(=O)=O)cc2c1OCC2
InChIKey: QTOKABCAHAKYAS-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human HeLa cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 506.55, ALogP 4.58, HBA 5, HBD 2, PSA 103.18, QED 0.51
Compound (SMILES): CC(C)(C[C@](O)(Cc1cc2ccc(C#N)cc2[nH]1)C(F)(F)F)c1cc(S(C)(=O)=O)cc2c1OCC2
InChIKey: QTOKABCAHAKYAS-XMMPIXPASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of tetramethylrhodamine-labeled Dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 506.55, ALogP 4.58, HBA 5, HBD 2, PSA 103.18, QED 0.51
Compound (SMILES): CC(C)(C[C@@](O)(Cc1cc2ccc(C#N)cc2[nH]1)C(F)(F)F)c1cc(S(C)(=O)=O)cc2c1OCC2
InChIKey: QTOKABCAHAKYAS-DEOSSOPVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human HeLa cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 506.55, ALogP 4.58, HBA 5, HBD 2, PSA 103.18, QED 0.51
Compound (SMILES): CCCCCCCCC(=O)N[C@@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2
InChIKey: JMNXWOFCUJJYEO-GBXCKJPGSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS activity in human A549 cells assessed as amount of GM1 on the cell membrane after 72 hrs by FL-CTB-based fluorescent microscopy
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 418.58, ALogP 3.82, HBA 5, HBD 2, PSA 71.03, QED 0.51
Compound (SMILES): CCCCCCCC(=O)N[C@@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2
InChIKey: FJZZPCZKBUKGGU-WMZHIEFXSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS activity in human A549 cells assessed as amount of GM1 on the cell membrane after 72 hrs by FL-CTB-based fluorescent microscopy
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 404.55, ALogP 3.43, HBA 5, HBD 2, PSA 71.03, QED 0.55
Compound (SMILES): CN1CCN(C(=O)[C@@H](COCc2ccccc2)NC(=O)c2cccnc2Oc2ccc(Cl)cc2)CC1
InChIKey: REOREADHBOUIHF-XMMPIXPASA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS assessed as amount of UDP-glucose consumed during enzyme-catalyzed reaction
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 509.01, ALogP 3.62, HBA 6, HBD 1, PSA 84, QED 0.48
Compound (SMILES): CN1CCN(C(=O)[C@H](COCc2ccccc2)NC(=O)c2cccnc2Oc2ccc(Cl)cc2)CC1
InChIKey: REOREADHBOUIHF-DEOSSOPVSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS assessed as amount of UDP-glucose consumed during enzyme-catalyzed reaction
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 509.01, ALogP 3.62, HBA 6, HBD 1, PSA 84, QED 0.48
Compound (SMILES): Cc1ccc(Oc2ncccc2C(=O)N[C@H](COCc2ccccc2)C(=O)N2CCN(C)CC2)cc1
InChIKey: QNOFLVHYIOBAQN-RUZDIDTESA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS assessed as amount of UDP-glucose consumed during enzyme-catalyzed reaction
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 488.59, ALogP 3.27, HBA 6, HBD 1, PSA 84, QED 0.5
Compound (SMILES): CN1CCN(C(=O)[C@@H](COCc2ccccc2)NC(=O)c2cccnc2Oc2ccccc2)CC1
InChIKey: GXXSHKHQFSWSMP-XMMPIXPASA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS assessed as amount of UDP-glucose consumed during enzyme-catalyzed reaction
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 474.56, ALogP 2.96, HBA 6, HBD 1, PSA 84, QED 0.51
Compound (SMILES): CN1CCN(C(=O)[C@@H](COCc2ccccc2)NC(=O)c2cccnc2Oc2ccc(F)cc2)CC1
InChIKey: ZYRYEBMCXDHKEN-XMMPIXPASA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS assessed as amount of UDP-glucose consumed during enzyme-catalyzed reaction
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 492.55, ALogP 3.1, HBA 6, HBD 1, PSA 84, QED 0.49
Compound (SMILES): CN1CCN(C(=O)[C@@H](COCc2ccccc2)NC(=O)c2cccnc2Oc2ccc(F)cc2F)CC1
InChIKey: XBOLBRFOJAJVLG-HSZRJFAPSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS assessed as amount of UDP-glucose consumed during enzyme-catalyzed reaction
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 510.54, ALogP 3.24, HBA 6, HBD 1, PSA 84, QED 0.48
Compound (SMILES): CN1CCN(C(=O)[C@@H](COCc2ccccc2)NC(=O)c2cccnc2Oc2c(Cl)cccc2Cl)CC1
InChIKey: BBWWFAZQLCTCPJ-HSZRJFAPSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS assessed as amount of UDP-glucose consumed during enzyme-catalyzed reaction
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 543.45, ALogP 4.27, HBA 6, HBD 1, PSA 84, QED 0.43
Compound (SMILES): N#Cc1c(O)nc(Sc2ccccc2Cl)c2c1CCCC2
InChIKey: LAMKXQNYFVTWQP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 316.81, ALogP 4.34, HBA 4, HBD 1, PSA 56.91, QED 0.89
Compound (SMILES): N#Cc1c(O)nc(SCc2c(Cl)cccc2Cl)c2c1CCCC2
InChIKey: DOPIZSIRENHKND-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 365.29, ALogP 5.14, HBA 4, HBD 1, PSA 56.91, QED 0.77
Compound (SMILES): N#Cc1ccc(F)c(CSc2nc(O)c(C#N)c3c2CCCC3)c1
InChIKey: YETIMEVRFCETGU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 339.4, ALogP 3.84, HBA 5, HBD 1, PSA 80.7, QED 0.86
Compound (SMILES): Oc1cc2c(c(SCc3ccccc3Cl)n1)CCCC2
InChIKey: HCJIXIBNRWUUJA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 9247 nM (pChEMBL 5.03000020980835)
Descriptors: MW 305.83, ALogP 4.61, HBA 3, HBD 1, PSA 33.12, QED 0.84
Compound (SMILES): Oc1nc(SCc2ccccc2Cl)c2c(c1Br)CCCC2
InChIKey: IJQCBGJGWFOKBS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 2266 nM (pChEMBL 5.639999866485596)
Descriptors: MW 384.73, ALogP 5.37, HBA 3, HBD 1, PSA 33.12, QED 0.72
Compound (SMILES): N#Cc1ccc(-c2c(O)nc(SCc3ccccc3Cl)c3c2CCCC3)cc1
InChIKey: DAMWGBLZZMYCFG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 3831 nM (pChEMBL 5.420000076293945)
Descriptors: MW 406.94, ALogP 6.15, HBA 4, HBD 1, PSA 56.91, QED 0.53
Compound (SMILES): NC(=O)c1c(O)nc(SCc2ccccc2Cl)c2c1CCCC2
InChIKey: MOQXWUBCCUELGK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation plate reader
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 348.86, ALogP 3.71, HBA 4, HBD 2, PSA 76.21, QED 0.83
Compound (SMILES): N#Cc1c(O)nc(S(=O)(=O)Cc2ccccc2Cl)c2c1CCCC2
InChIKey: VJDYHFDKIPVTTG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 362.84, ALogP 3.16, HBA 5, HBD 1, PSA 91.05, QED 0.9
Compound (SMILES): N#Cc1c(O)nc(SCCc2ccccc2Cl)c2c1CCCC2
InChIKey: SRZQZLKAMNZCQF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 344.87, ALogP 4.53, HBA 4, HBD 1, PSA 56.91, QED 0.83
Compound (SMILES): N#Cc1c(O)nc(OCc2ccccc2Cl)c2c1CCCC2
InChIKey: BSXRDUGIALKIDA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 314.77, ALogP 3.77, HBA 4, HBD 1, PSA 66.14, QED 0.94
Compound (SMILES): N#Cc1c(O)nc(SCC2CCC2)c2c1CCCC2
InChIKey: GJJPSWNSAXLRSW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 274.39, ALogP 3.43, HBA 4, HBD 1, PSA 56.91, QED 0.86
Compound (SMILES): N#Cc1ncccc1CSc1nc(O)c(C#N)c2c1CCCC2
InChIKey: MQKLCGOIUHJKLU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 322.39, ALogP 3.1, HBA 6, HBD 1, PSA 93.59, QED 0.87
Compound (SMILES): N#Cc1c(O)nc(SCc2ccccc2)c2c1-c1ccccc1CC2
InChIKey: QVUNFYOXAPUVEZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 344.44, ALogP 4.72, HBA 4, HBD 1, PSA 56.91, QED 0.7
Compound (SMILES): N#Cc1c(O)nc(SCc2ccccc2Cl)c2c1CCN(Cc1ccccc1)C2
InChIKey: KHGYQLOWLLXUBQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 4348 nM (pChEMBL 5.360000133514404)
Descriptors: MW 421.95, ALogP 5.16, HBA 5, HBD 1, PSA 60.15, QED 0.58
Compound (SMILES): N#Cc1c(O)nc(SCc2ccccc2Cl)c2c1CCOC2
InChIKey: CVNXVCQYNMDAAW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 332.81, ALogP 3.68, HBA 5, HBD 1, PSA 66.14, QED 0.87
Compound (SMILES): N#Cc1ncccc1CSc1nc(O)c(C#N)c2c1COCC2
InChIKey: RMZOHPFYZBRDJW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of 11beta-HSD1 in mouse 3T3L1 cells
Measurement: IC50 = 3966 nM (pChEMBL 5.400000095367432)
Descriptors: MW 324.37, ALogP 2.29, HBA 7, HBD 1, PSA 102.82, QED 0.86
Compound (SMILES): N#Cc1c(O)nc(SCc2ccccc2Cl)c2ccccc12
InChIKey: FDURBUWDAYHPDW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 326.81, ALogP 4.76, HBA 4, HBD 1, PSA 56.91, QED 0.71
Compound (SMILES): N#Cc1c(O)nc(SCc2ccccc2Cl)c2cccc(F)c12
InChIKey: FZQXVIQWSCXTBS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 344.8, ALogP 4.9, HBA 4, HBD 1, PSA 56.91, QED 0.69
Compound (SMILES): N#Cc1c(O)nc(SCc2ccccc2Cl)c2c(F)cccc12
InChIKey: YSGNFTXIVMBIJM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 344.8, ALogP 4.9, HBA 4, HBD 1, PSA 56.91, QED 0.69
Compound (SMILES): N#Cc1c(O)nc(SCc2ccccc2Cl)c2ccc(F)cc12
InChIKey: RXZAGMRNNCOIIA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 344.8, ALogP 4.9, HBA 4, HBD 1, PSA 56.91, QED 0.69
Compound (SMILES): N#Cc1ccc2c(C#N)c(O)nc(SCc3ccccc3Cl)c2c1
InChIKey: JAFCYOKWJJQJKE-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 351.82, ALogP 4.63, HBA 5, HBD 1, PSA 80.7, QED 0.7
Compound (SMILES): N#Cc1c(O)nc(SCc2ccccc2Cl)c2cc(F)ccc12
InChIKey: LPSNGTFNXPFJKQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of 11beta-HSD1 in mouse 3T3L1 cells
Measurement: IC50 = 2254 nM (pChEMBL 5.650000095367432)
Descriptors: MW 344.8, ALogP 4.9, HBA 4, HBD 1, PSA 56.91, QED 0.69
Compound (SMILES): N#Cc1ncccc1CSc1nc(O)c(C#N)c2ccc(F)cc12
InChIKey: XRFIQEZBPKKEID-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 336.35, ALogP 3.51, HBA 6, HBD 1, PSA 93.59, QED 0.74
Compound (SMILES): N#Cc1c(O)nc(OCc2ccccc2Cl)c2cc(F)ccc12
InChIKey: VCXNKDDYPCFDPR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of 11beta-HSD1 in mouse 3T3L1 cells
Measurement: IC50 = 2162 nM (pChEMBL 5.670000076293945)
Descriptors: MW 328.73, ALogP 4.18, HBA 4, HBD 1, PSA 66.14, QED 0.78
Compound (SMILES): CSc1ccc2c(c1)[C@H](C)N(C(=O)c1ccc(Cl)cc1)[C@H](C)CO2
InChIKey: MBARCLLTOAMSJY-OLZOCXBDSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 361.89, ALogP 5.05, HBA 3, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): C[C@@H]1COc2ccc(C#N)cc2[C@H](C)N1C(=O)c1ccc(Cl)cc1
InChIKey: VZTZUKGKZZSSEM-OLZOCXBDSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 340.81, ALogP 4.2, HBA 3, HBD 0, PSA 53.33, QED 0.78
Compound (SMILES): C[C@@H]1COc2ccc(S(C)(=O)=O)cc2[C@H](C)N1C(=O)c1ccc(Cl)cc1
InChIKey: WDNOXFOPSMQZAW-OLZOCXBDSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 393.89, ALogP 3.73, HBA 4, HBD 0, PSA 63.68, QED 0.78
Compound (SMILES): C[C@@H]1COc2ccc(F)cc2[C@H](C)N1C(=O)c1ccc(Cl)cc1
InChIKey: PARSKAKHCPQSNI-NEPJUHHUSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 333.79, ALogP 4.46, HBA 2, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): C[C@@H]1COc2ccc(Cl)cc2[C@H](C)N1C(=O)c1ccc(Cl)cc1
InChIKey: JNYTYLPKKZORKE-NEPJUHHUSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 350.25, ALogP 4.98, HBA 2, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): C[C@@H]1COc2ccc(Br)cc2[C@H](C)N1C(=O)c1ccc(Cl)cc1
InChIKey: IPCIOQODULLXHM-NEPJUHHUSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 394.7, ALogP 5.09, HBA 2, HBD 0, PSA 29.54, QED 0.67
Compound (SMILES): C[C@@H]1COc2ccc(C(F)(F)F)cc2[C@H](C)N1C(=O)c1ccc(Cl)cc1
InChIKey: JHNBWFXMUOMHMH-NEPJUHHUSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 383.8, ALogP 5.34, HBA 2, HBD 0, PSA 29.54, QED 0.66
Compound (SMILES): C[C@@H]1COc2ccc(OC(F)(F)F)cc2[C@H](C)N1C(=O)c1ccc(Cl)cc1
InChIKey: ZJGXKDOWNYGOPT-NEPJUHHUSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 399.8, ALogP 5.22, HBA 3, HBD 0, PSA 38.77, QED 0.69
Compound (SMILES): C[C@@H]1COc2ccc(OC(F)F)cc2[C@H](C)N1C(=O)c1ccc(Cl)cc1
InChIKey: FPYLBKFNXBOCNV-NEPJUHHUSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 381.81, ALogP 4.93, HBA 3, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): CN1CCN(C(=O)[C@@H](COCc2ccccc2)NC(=O)c2cccnc2Oc2cccc(N(C)C)c2)CC1
InChIKey: LALUAKJSHMCDSN-AREMUKBSSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS assessed as amount of UDP-glucose consumed during enzyme-catalyzed reaction
Measurement: IC50 = 1075 nM (pChEMBL 5.96999979019165)
Descriptors: MW 517.63, ALogP 3.03, HBA 7, HBD 1, PSA 87.24, QED 0.44
Compound (SMILES): Cc1ccc(Oc2ncccc2C(=O)N[C@H](COCc2ccccc2)C(=O)N2CCN(C)CC2)cc1C
InChIKey: HRTMPRUBSSPKAJ-AREMUKBSSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS assessed as amount of UDP-glucose consumed during enzyme-catalyzed reaction
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 502.62, ALogP 3.58, HBA 6, HBD 1, PSA 84, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)N[C@H](COCc2ccccc2)C(=O)N2CCN(C)CC2)c(Oc2ccc(Cl)cc2)n1
InChIKey: PPQHJJHSMFMAHE-RUZDIDTESA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS assessed as amount of UDP-glucose consumed during enzyme-catalyzed reaction
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 523.03, ALogP 3.92, HBA 6, HBD 1, PSA 84, QED 0.46
Compound (SMILES): CN1CCN(C(=O)[C@@H](COCc2ccccc2)NC(=O)c2cc(Br)cnc2Oc2ccc(Cl)cc2)CC1
InChIKey: AQULARYXMWMRLY-XMMPIXPASA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS assessed as amount of UDP-glucose consumed during enzyme-catalyzed reaction
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 587.9, ALogP 4.38, HBA 6, HBD 1, PSA 84, QED 0.4
Compound (SMILES): CN1CCN(C(=O)[C@@H](COCc2ccccc2)NC(=O)c2cc(F)cnc2Oc2ccc(Cl)cc2)CC1
InChIKey: TZELTTMKMYHXCR-XMMPIXPASA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS assessed as amount of UDP-glucose consumed during enzyme-catalyzed reaction
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 527, ALogP 3.76, HBA 6, HBD 1, PSA 84, QED 0.46
Compound (SMILES): CN1CCN(C(=O)[C@@H](COCc2ccccc2)NC(=O)c2cc(F)cnc2Oc2ccc(Cl)cc2Cl)CC1
InChIKey: YYFYVPVJVJMRQP-HSZRJFAPSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS assessed as amount of UDP-glucose consumed during enzyme-catalyzed reaction
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 561.44, ALogP 4.41, HBA 6, HBD 1, PSA 84, QED 0.42
Compound (SMILES): CN1CCN(C(=O)[C@@H](COCc2ccccc2)NC(=O)c2cccnc2Oc2ccc(Cl)cc2Cl)CC1
InChIKey: RKYWWELMPHAGKM-HSZRJFAPSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS assessed as amount of UDP-glucose consumed during enzyme-catalyzed reaction
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 543.45, ALogP 4.27, HBA 6, HBD 1, PSA 84, QED 0.43
Compound (SMILES): Cc1cc(Cl)ccc1Oc1ncccc1C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCN(C)CC1
InChIKey: DEJVRMYNHGSXLQ-XMMPIXPASA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS assessed as amount of UDP-glucose consumed during enzyme-catalyzed reaction
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 523.03, ALogP 3.92, HBA 6, HBD 1, PSA 84, QED 0.46
Compound (SMILES): CN1CCN(C(=O)[C@@H](COCc2ccccc2)NC(=O)c2cccnc2Oc2ccc(C(F)(F)F)cc2Cl)CC1
InChIKey: KAZJACRSYJQAEE-HSZRJFAPSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS assessed as amount of UDP-glucose consumed during enzyme-catalyzed reaction
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 577, ALogP 4.64, HBA 6, HBD 1, PSA 84, QED 0.4
Compound (SMILES): CN1CCN(C(=O)[C@@H](COCc2ccc3c(c2)OCCO3)NC(=O)c2cccnc2Oc2ccc(C(F)(F)F)cc2Cl)CC1
InChIKey: VOUTUZMXSRIFMF-HSZRJFAPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as inhibition of oxidative metabolism of testosterone after 45 mins by MS analysis in the presence of 1 mmol NADPH
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 635.04, ALogP 4.41, HBA 8, HBD 1, PSA 102.46, QED 0.37
Compound (SMILES): CN1CCN(C(=O)[C@@H](COCc2ccc(F)cc2)NC(=O)c2cccnc2Oc2ccc(C(F)(F)F)cc2Cl)CC1
InChIKey: UHJLPAVCVVEQGP-HSZRJFAPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as inhibition of oxidative metabolism of testosterone after 45 mins by MS analysis in the presence of 1 mmol NADPH
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 594.99, ALogP 4.77, HBA 6, HBD 1, PSA 84, QED 0.36
Compound (SMILES): Cc1ncc(COC[C@@H](NC(=O)c2cccnc2Oc2ccc(C(F)(F)F)cc2Cl)C(=O)N2CCN(C)CC2)o1
InChIKey: PBCZOAJIAODBER-OAQYLSRUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as inhibition of oxidative metabolism of testosterone after 45 mins by MS analysis in the presence of 1 mmol NADPH
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 581.98, ALogP 3.93, HBA 8, HBD 1, PSA 110.03, QED 0.4
Compound (SMILES): CN1CCN(C(=O)[C@@H](COCc2ccncc2)NC(=O)c2cccnc2Oc2ccc(C(F)(F)F)cc2Cl)CC1
InChIKey: RIMDJKXHMLJROO-JOCHJYFZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as inhibition of oxidative metabolism of testosterone after 45 mins by MS analysis in the presence of 1 mmol NADPH
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 577.99, ALogP 4.03, HBA 7, HBD 1, PSA 96.89, QED 0.41
Compound (SMILES): CN1CCN(C(=O)[C@@H](COCc2ccnc(Cl)c2)NC(=O)c2cccnc2Oc2ccc(C(F)(F)F)cc2Cl)CC1
InChIKey: ACYMETHQFZHOBR-OAQYLSRUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as inhibition of oxidative metabolism of testosterone after 45 mins by MS analysis in the presence of 1 mmol NADPH
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 612.44, ALogP 4.68, HBA 7, HBD 1, PSA 96.89, QED 0.35
Compound (SMILES): CN1CCN(C(=O)[C@@H](COCC(C)(C)C)NC(=O)c2cccnc2Oc2ccc(C(F)(F)F)cc2Cl)CC1
InChIKey: XBXQAGKJALZGRX-HXUWFJFHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as inhibition of oxidative metabolism of testosterone after 45 mins by MS analysis in the presence of 1 mmol NADPH
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 557.01, ALogP 4.48, HBA 6, HBD 1, PSA 84, QED 0.52
Compound (SMILES): CN1CCN(C(=O)[C@@H](COCC2(C)CC2)NC(=O)c2cccnc2Oc2ccc(C(F)(F)F)cc2Cl)CC1
InChIKey: GCNGNRXFHCZYCX-HXUWFJFHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as inhibition of oxidative metabolism of testosterone after 45 mins by MS analysis in the presence of 1 mmol NADPH
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 555, ALogP 4.24, HBA 6, HBD 1, PSA 84, QED 0.5
Compound (SMILES): CN(C)C1CN(C(=O)[C@@H](COCc2ccccc2)NC(=O)c2cccnc2Oc2ccc(C(F)(F)F)cc2Cl)C1
InChIKey: JOTGVMDUCWBJHB-HSZRJFAPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as inhibition of oxidative metabolism of testosterone after 45 mins by MS analysis in the presence of 1 mmol NADPH
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 577, ALogP 4.63, HBA 6, HBD 1, PSA 84, QED 0.38
Compound (SMILES): CN(C)[C@@H]1CCN(C(=O)[C@@H](COCc2ccccc2)NC(=O)c2cccnc2Oc2ccc(C(F)(F)F)cc2Cl)C1
InChIKey: BLWAXJUYAKUVSK-ZJSXRUAMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as inhibition of oxidative metabolism of testosterone after 45 mins by MS analysis in the presence of 1 mmol NADPH
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 591.03, ALogP 5.02, HBA 6, HBD 1, PSA 84, QED 0.36
Compound (SMILES): CN[C@@H]1CCN(C(=O)[C@@H](COCc2ccccc2)NC(=O)c2cccnc2Oc2ccc(C(F)(F)F)cc2Cl)C1
InChIKey: FFOYIXXRNGMCDQ-NFBKMPQASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as inhibition of oxidative metabolism of testosterone after 45 mins by MS analysis in the presence of 1 mmol NADPH
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 577, ALogP 4.68, HBA 6, HBD 2, PSA 92.79, QED 0.36
Compound (SMILES): CN[C@H]1CCN(C(=O)[C@@H](COCc2ccccc2)NC(=O)c2cccnc2Oc2ccc(C(F)(F)F)cc2Cl)C1
InChIKey: FFOYIXXRNGMCDQ-NZQKXSOJSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS assessed as amount of UDP-glucose consumed during enzyme-catalyzed reaction
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 577, ALogP 4.68, HBA 6, HBD 2, PSA 92.79, QED 0.36
Compound (SMILES): O=C(N[C@H](COCc1ccccc1)C(=O)N[C@@H]1CN2CCC1CC2)c1cccnc1Oc1ccc(C(F)(F)F)cc1Cl
InChIKey: CJULAJSWQHZFAG-JWQCQUIFSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS assessed as amount of UDP-glucose consumed during enzyme-catalyzed reaction
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 603.04, ALogP 5.07, HBA 6, HBD 2, PSA 92.79, QED 0.34
Compound (SMILES): O=C(N[C@H](COCc1ccccc1)C(=O)N[C@H]1CN2CCC1CC2)c1cccnc1Oc1ccc(C(F)(F)F)cc1Cl
InChIKey: CJULAJSWQHZFAG-LOSJGSFVSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS assessed as amount of UDP-glucose consumed during enzyme-catalyzed reaction
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 603.04, ALogP 5.07, HBA 6, HBD 2, PSA 92.79, QED 0.34
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NCCCCCCNC(=O)CCCCCN3C[C@H](O)[C@@H](O)[C@@H](O)[C@H]3CO)cccc12
InChIKey: FFECDIPLJGSHMF-MOXFVITDSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00722
Assay: Inhibition of Escherichia coli beta-galactosidase assessed as inhibition of nitrophenolate release by spectrophotometry
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 608.8, ALogP 1.18, HBA 9, HBD 6, PSA 162.67, QED 0.14
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)nc(-n3ccnn3)nc21
InChIKey: RKCTUDMHEOWPDS-VHQAPHLWSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P00813
Assay: Inhibition of adenosine deaminase assessed as conversion of adenosine to inosine
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 348.32, ALogP -2.01, HBA 12, HBD 4, PSA 170.25, QED 0.41
Compound (SMILES): O=C1CC(c2ccccc2)=NCC2(CN3CCC2CC3)N1
InChIKey: YPFTZHTUKZACNQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]-methyllycaconitine from alpha7 nAChR in rat hippocampal membranes after 2 hrs by liquid scintillation counting
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 283.38, ALogP 1.46, HBA 3, HBD 1, PSA 44.7, QED 0.85
Compound (SMILES): COc1ccccc1C1=NCC2(CN3CCC2CC3)NC(=O)C1
InChIKey: GYVKBUHJDSHRBT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]-methyllycaconitine from alpha7 nAChR in rat hippocampal membranes after 2 hrs by liquid scintillation counting
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 313.4, ALogP 1.47, HBA 4, HBD 1, PSA 53.93, QED 0.9
Compound (SMILES): COc1cccc(C2=NCC3(CN4CCC3CC4)NC(=O)C2)c1
InChIKey: CTYDDAZQQQDQKL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]-methyllycaconitine from alpha7 nAChR in rat hippocampal membranes after 2 hrs by liquid scintillation counting
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 313.4, ALogP 1.47, HBA 4, HBD 1, PSA 53.93, QED 0.9
Compound (SMILES): COc1ccc(C2=NCC3(CN4CCC3CC4)NC(=O)C2)cc1
InChIKey: ILFNKEIOUVWEAX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]-methyllycaconitine from alpha7 nAChR in rat hippocampal membranes after 2 hrs by liquid scintillation counting
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 313.4, ALogP 1.47, HBA 4, HBD 1, PSA 53.93, QED 0.9
Compound (SMILES): O=C1CC(c2ccc(Br)s2)=NCC2(CN3CCC2CC3)N1
InChIKey: PPXIWRXFOATFAB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]-methyllycaconitine from alpha7 nAChR in rat hippocampal membranes after 2 hrs by liquid scintillation counting
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 368.3, ALogP 2.28, HBA 4, HBD 1, PSA 44.7, QED 0.83
Compound (SMILES): O=C1CC(c2cccs2)=NCC2(CN3CCC2CC3)N1
InChIKey: SEBTWINJQGHHDX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]-methyllycaconitine from alpha7 nAChR in rat hippocampal membranes after 2 hrs by liquid scintillation counting
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 289.4, ALogP 1.52, HBA 4, HBD 1, PSA 44.7, QED 0.85
Compound (SMILES): O=C1CC(c2ccco2)=NCC2(CN3CCC2CC3)N1
InChIKey: NIJDHDUJVYHKDB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]-methyllycaconitine from alpha7 nAChR in rat hippocampal membranes after 2 hrs by liquid scintillation counting
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 273.34, ALogP 1.05, HBA 4, HBD 1, PSA 57.84, QED 0.83
Compound (SMILES): Oc1c(C2=NC3(CN2)CN2CCC3CC2)oc2ccccc12
InChIKey: NXFRBVAXFVTZIA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]-methyllycaconitine from alpha7 nAChR in rat hippocampal membranes after 2 hrs by liquid scintillation counting
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 297.36, ALogP 1.95, HBA 5, HBD 2, PSA 61, QED 0.84
Compound (SMILES): Nc1c(C2=NC3(CN2)CN2CCC3CC2)oc2ccccc12
InChIKey: DRTIPJHGTWRGMH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]-methyllycaconitine from alpha7 nAChR in rat hippocampal membranes after 2 hrs by liquid scintillation counting
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 296.37, ALogP 1.83, HBA 5, HBD 2, PSA 66.79, QED 0.84
Compound (SMILES): Oc1ccccc1C1=NC2(CN1)CN1CCC2CC1
InChIKey: JEAQOFBNFMRPGB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]-methyllycaconitine from alpha7 nAChR in rat hippocampal membranes after 2 hrs by liquid scintillation counting
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 257.34, ALogP 1.21, HBA 4, HBD 2, PSA 47.86, QED 0.79
Compound (SMILES): CN(CCCNCc1ccc2c(c1)OCO2)c1nc(-n2ccnc2)ns1
InChIKey: ZJFFPGMGWOEQLF-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 372.45, ALogP 2.07, HBA 9, HBD 1, PSA 77.33, QED 0.61
Compound (SMILES): Cc1cc(N(C)CCCNCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIKey: IVHAGMRDRJGBEY-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 380.45, ALogP 2.32, HBA 8, HBD 1, PSA 77.33, QED 0.6
Compound (SMILES): Cc1cc(N(C)CCCNCc2ccc3c(c2)OCO3)nc(-n2cccc2)n1
InChIKey: GQVBAFZCZHYQOM-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.46, ALogP 2.92, HBA 7, HBD 1, PSA 64.44, QED 0.61
Compound (SMILES): CN(CCCNCc1ccccc1)c1nc(-n2ccnc2)ns1
InChIKey: BPGNDAYVHOVZHS-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in human HEK293 cells assessed as nitrite accumulation after 18 hrs by 2,3-diaminonapthalene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.45, ALogP 2.34, HBA 7, HBD 1, PSA 58.87, QED 0.64
Compound (SMILES): CN(CCCNCc1ccc2c(c1)OCCO2)c1nc(-n2ccnc2)ns1
InChIKey: OSDFDGCLGFLARV-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in human HEK293 cells assessed as nitrite accumulation after 18 hrs by 2,3-diaminonapthalene assay
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 386.48, ALogP 2.11, HBA 9, HBD 1, PSA 77.33, QED 0.59
Compound (SMILES): COc1ccc(CNCCCN(C)c2nc(-n3ccnc3)ns2)cc1
InChIKey: IPAFVGMSAVVXAZ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in human HEK293 cells assessed as nitrite accumulation after 18 hrs by 2,3-diaminonapthalene assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 358.47, ALogP 2.35, HBA 8, HBD 1, PSA 68.1, QED 0.59
Compound (SMILES): COc1ccc(CNCCCN(C)c2nc(-n3ccnc3)ns2)cc1OC
InChIKey: MUGNXLVOYHPYEX-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in human HEK293 cells assessed as nitrite accumulation after 18 hrs by 2,3-diaminonapthalene assay
Measurement: EC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 388.5, ALogP 2.36, HBA 9, HBD 1, PSA 77.33, QED 0.53
Compound (SMILES): CN(CCCNCc1ccc(F)c(F)c1)c1nc(-n2ccnc2)ns1
InChIKey: RYKMTOYFGWGGEU-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in human HEK293 cells assessed as nitrite accumulation after 18 hrs by 2,3-diaminonapthalene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.43, ALogP 2.62, HBA 7, HBD 1, PSA 58.87, QED 0.62
Compound (SMILES): CN(CCCNCc1ccncc1)c1nc(-n2ccnc2)ns1
InChIKey: GKKNNKOODGDUOJ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in human HEK293 cells assessed as nitrite accumulation after 18 hrs by 2,3-diaminonapthalene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.43, ALogP 1.73, HBA 8, HBD 1, PSA 71.76, QED 0.63
Compound (SMILES): CN(CCCNCc1ccc2[nH]ccc2c1)c1nc(-n2ccnc2)ns1
InChIKey: FFTZPULGKVUJFQ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in human HEK293 cells assessed as nitrite accumulation after 18 hrs by 2,3-diaminonapthalene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.48, ALogP 2.82, HBA 7, HBD 2, PSA 74.66, QED 0.47
Compound (SMILES): CN(CCCNC(=O)c1ccc2c(c1)OCO2)c1nc(-n2ccnc2)ns1
InChIKey: KCGXTKSYTUDQLC-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in human HEK293 cells assessed as nitrite accumulation after 18 hrs by 2,3-diaminonapthalene assay
Measurement: EC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 386.44, ALogP 1.71, HBA 9, HBD 1, PSA 94.4, QED 0.62
Compound (SMILES): CN(CCCNCc1ccc2c(c1)OC(F)(F)O2)c1nc(-n2ccnc2)ns1
InChIKey: SGZMDSMKQSIAGG-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in human HEK293 cells assessed as nitrite accumulation after 18 hrs by 2,3-diaminonapthalene assay
Measurement: EC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 408.43, ALogP 2.66, HBA 9, HBD 1, PSA 77.33, QED 0.57
Compound (SMILES): CN(CCCNCCc1ccc2c(c1)OCO2)c1nc(-n2ccnc2)ns1
InChIKey: JSASQCYGFSWXTP-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in human HEK293 cells assessed as nitrite accumulation after 18 hrs by 2,3-diaminonapthalene assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 386.48, ALogP 2.11, HBA 9, HBD 1, PSA 77.33, QED 0.56
Compound (SMILES): Cc1cc(C(C)NCCN(C)Cc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIKey: KTUFQAOQDMNSOU-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in human HEK293 cells assessed as nitrite accumulation after 18 hrs by 2,3-diaminonapthalene assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 394.48, ALogP 2.48, HBA 8, HBD 1, PSA 77.33, QED 0.63
Compound (SMILES): C#CCN(CCF)[C@H](C)Cc1ccccc1
InChIKey: ZKSBNFGJRLFTMX-CYBMUJFWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect cells assessed as inhibition of kynuramine oxidation after 30 mins by fluorescence assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 219.3, ALogP 2.52, HBA 1, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): C#CCN(C)[C@H](C)[C@H](F)c1ccccc1
InChIKey: LUGLODFDTPSDMS-YPMHNXCESA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect cells assessed as inhibition of kynuramine oxidation after 30 mins by fluorescence assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 205.28, ALogP 2.65, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): C#CCN(C)[C@H](CF)Cc1ccccc1
InChIKey: FPPVPPCQNSSPGJ-ZDUSSCGKSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect cells assessed as inhibition of kynuramine oxidation after 30 mins by fluorescence assay
Measurement: IC50 = 170.5 nM (pChEMBL 6.769999980926514)
Descriptors: MW 205.28, ALogP 2.13, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCOC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: UUPIIGACQRBPPF-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at OX2R expressed in dihydrofolate reductase deficient CHO cells assessed as inhibition of orexin A-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 410.5, ALogP 2.65, HBA 6, HBD 0, PSA 75.63, QED 0.66
Compound (SMILES): O=C(Nc1ccccc1)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccccc1
InChIKey: PSNAGDYUZGSURB-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at OX2R expressed in dihydrofolate reductase deficient CHO cells assessed as inhibition of orexin A-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 401.49, ALogP 2.73, HBA 4, HBD 1, PSA 78.95, QED 0.86
Compound (SMILES): O=C(Nc1ccccc1)N1CCC2(OCCN2S(=O)(=O)c2ccccc2)C(F)(F)C1
InChIKey: APTFLOPURRQKRQ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at OX2R expressed in dihydrofolate reductase deficient CHO cells assessed as inhibition of orexin A-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 437.47, ALogP 2.98, HBA 4, HBD 1, PSA 78.95, QED 0.8
Compound (SMILES): COc1cccc(S(=O)(=O)N2CCOC23CCN(C(=O)Nc2ccccc2)CC3F)c1
InChIKey: FIUPMMAMNDLSNH-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at OX2R expressed in dihydrofolate reductase deficient CHO cells assessed as inhibition of orexin A-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 449.5, ALogP 2.69, HBA 5, HBD 1, PSA 88.18, QED 0.78
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)Nc2ccccc2)CC3F)cc1
InChIKey: BPXDRPKLRNEUEM-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at OX2R expressed in dihydrofolate reductase deficient CHO cells assessed as inhibition of orexin A-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 449.5, ALogP 2.69, HBA 5, HBD 1, PSA 88.18, QED 0.78
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)Nc2ccccc2)CC3F)cc1OC
InChIKey: MITAEJMHOIHGTB-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at OX2R expressed in dihydrofolate reductase deficient CHO cells assessed as inhibition of orexin A-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 479.53, ALogP 2.7, HBA 6, HBD 1, PSA 97.41, QED 0.71