lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ccccc1Nc1ccc2c(=O)c3ccccc3ccc2c1
InChIKey: OKQMZXDGFJIXER-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha
Measurement: IC50 = 1056 nM (pChEMBL 5.980000019073486)
Descriptors: MW 312.37, ALogP 4.68, HBA 3, HBD 2, PSA 55.12, QED 0.53
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4coc(CN5CCN(C)CC5)c4)ccc23)c(Cl)cc1Cl
InChIKey: MEBNSJCLFXPYII-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 522.44, ALogP 6.17, HBA 7, HBD 1, PSA 77.56, QED 0.32
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCN(C)CC5)o4)ccc23)c(Cl)cc1Cl
InChIKey: OFEUTPUQWISIIW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 522.44, ALogP 6.17, HBA 7, HBD 1, PSA 77.56, QED 0.32
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(CN1C[C@@H](C)O[C@@H](C)C1)C(F)(F)F
InChIKey: YRAUBPBLFNFPPH-FSWDVZBNSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of tetramethylrhodamine labeled dexamethasone binding to GR by FP assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 407.45, ALogP 3.9, HBA 4, HBD 1, PSA 41.93, QED 0.73
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cn1cc(C)c(=O)c(C)c1)C(F)(F)F
InChIKey: JTIJBQLFJJJIJO-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of tetramethylrhodamine labeled dexamethasone binding to GR by FP assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 415.43, ALogP 4.27, HBA 4, HBD 1, PSA 51.46, QED 0.72
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4coc(CN5CCN(C)CC5)c4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: ANUHLKPVOXDYSK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 552.46, ALogP 6.18, HBA 8, HBD 1, PSA 86.79, QED 0.29
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cn1cc(C)nc1C)C(F)(F)F
InChIKey: DUKSLEMXBDETTE-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of tetramethylrhodamine labeled dexamethasone binding to GR by FP assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 388.41, ALogP 4.31, HBA 4, HBD 1, PSA 47.28, QED 0.75
Compound (SMILES): CC(C)(CC(O)(Cn1ccc(=O)c2ccccc21)C(F)(F)F)c1cccc2c1OCC2
InChIKey: DKFBPHVUBSXDJB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of tetramethylrhodamine labeled dexamethasone binding to GR by FP assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 431.45, ALogP 4.6, HBA 4, HBD 1, PSA 51.46, QED 0.64
Compound (SMILES): Cc1cn(CC(O)(CC(C)(C)c2cccc3c2OCC3)C(F)(F)F)cc(C)c1=O
InChIKey: IHRJBJXTYVYEES-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of tetramethylrhodamine labeled dexamethasone binding to GR by FP assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 409.45, ALogP 4.06, HBA 4, HBD 1, PSA 51.46, QED 0.81
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCN(C)CC5)o4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: OUFLVWPNIHUMMF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 552.46, ALogP 6.18, HBA 8, HBD 1, PSA 86.79, QED 0.29
Compound (SMILES): CN1CCN(Cc2cc(-c3ccc4c(Nc5ccc(Cl)cc5Cl)c(C#N)cnc4c3)co2)CC1
InChIKey: YMADISCUXMSNIF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 492.41, ALogP 6.16, HBA 6, HBD 1, PSA 68.33, QED 0.36
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(CN1CCOc2ccccc21)C(F)(F)F
InChIKey: IDCRMONFSJJBMN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of tetramethylrhodamine labeled dexamethasone binding to GR by FP assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 427.44, ALogP 4.69, HBA 4, HBD 1, PSA 41.93, QED 0.68
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(CN1CCC(=O)c2ccccc21)C(F)(F)F
InChIKey: VQMSYLLYQOARPD-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of tetramethylrhodamine labeled dexamethasone binding to GR by FP assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 439.45, ALogP 4.89, HBA 4, HBD 1, PSA 49.77, QED 0.65
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cn1ccc(=O)c2cnccc21)C(F)(F)F
InChIKey: ZLZFWACGUPOOEK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of tetramethylrhodamine labeled dexamethasone binding to GR by FP assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 422.42, ALogP 4.51, HBA 4, HBD 1, PSA 55.12, QED 0.62
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cn1cc(C)c(=O)c(C)c1)C(F)(F)F
InChIKey: OBZMHQXKWXOZEI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of tetramethylrhodamine labeled dexamethasone binding to GR by FP assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 399.43, ALogP 4.57, HBA 3, HBD 1, PSA 42.23, QED 0.75
Compound (SMILES): CC[C@H](N)C(=O)N[C@H]1CCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: XWYMWLGPGRAJLM-MLCQCVOFSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP BIR3 domain expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 462.59, ALogP 2.66, HBA 4, HBD 3, PSA 104.53, QED 0.59
Compound (SMILES): CC[C@H](NC)C(=O)N[C@H]1CCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: UKNQPDHAXSCGKL-ZJZGAYNASA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to recombinant XIAP BIR3 by FP assay
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 476.62, ALogP 2.92, HBA 4, HBD 3, PSA 90.54, QED 0.55
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3ccc(-c4coc(CN5CCN(C)CC5)c4)cc23)c(Cl)cc1Cl
InChIKey: VSCIYMHHGNMWPE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 522.44, ALogP 6.17, HBA 7, HBD 1, PSA 77.56, QED 0.32
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4coc(CN5CCOCC5)c4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: UOCJWOPVMGCOOS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 539.42, ALogP 6.27, HBA 8, HBD 1, PSA 92.78, QED 0.29
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(CN1CCCc2ccccc21)C(F)(F)F
InChIKey: XJFMATJFYVPYBR-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of tetramethylrhodamine labeled RU486 binding to PR by FP assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 425.47, ALogP 5.25, HBA 3, HBD 1, PSA 32.7, QED 0.64
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cn1cnc2ccccc21)C(F)(F)F
InChIKey: JJSZJRHRVRGDNH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of tetramethylrhodamine labeled dexamethasone binding to GR by FP assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 410.41, ALogP 4.85, HBA 4, HBD 1, PSA 47.28, QED 0.59
Compound (SMILES): Nc1ccccc1Nc1ccc2c(c1)SCc1ccccc1C2=O
InChIKey: BQFNGXVUGWVPQK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 332.43, ALogP 4.85, HBA 4, HBD 2, PSA 55.12, QED 0.66
Compound (SMILES): O=C1c2ccccc2COc2cc(Nc3ccc(F)cc3F)ccc21
InChIKey: JELAHDQPMBHMAI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in human whole blood assessed as inhibition of LPS-induced TNFalpha release by ELISA
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 337.32, ALogP 4.83, HBA 3, HBD 1, PSA 38.33, QED 0.73
Compound (SMILES): CC[C@@H](C(=O)N[C@H]1CCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O)N(C)C
InChIKey: CKOYRIROPKBZLR-QORCZRPOSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to recombinant XIAP BIR3 by FP assay
Measurement: Ki = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 490.65, ALogP 3.26, HBA 4, HBD 2, PSA 81.75, QED 0.6
Compound (SMILES): C[C@H](O)C(=O)N[C@H]1CCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: BWLUJLRDIKFWLK-MQGJPIDWSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to recombinant XIAP BIR3 by FP assay
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 449.55, ALogP 2.3, HBA 4, HBD 3, PSA 98.74, QED 0.63
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4coc(CN(C)C)c4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: XHRFFDAZHQMDPM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 497.38, ALogP 6.5, HBA 7, HBD 1, PSA 83.55, QED 0.31
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cn1cnc(=O)c2ccccc21)C(F)(F)F
InChIKey: UBLZPYJRNVSHFM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of tetramethylrhodamine labeled dexamethasone binding to GR by FP assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 438.42, ALogP 4.21, HBA 5, HBD 1, PSA 64.35, QED 0.59
Compound (SMILES): O=C1c2ccccc2COc2cc(Nc3ccc(Cl)cc3Cl)ccc21
InChIKey: NKFLZOCCIOWWMB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha
Measurement: IC50 = 3021 nM (pChEMBL 5.519999980926514)
Descriptors: MW 370.24, ALogP 5.86, HBA 3, HBD 1, PSA 38.33, QED 0.61
Compound (SMILES): O=C1c2ccccc2COc2cc(Nc3ccc(Br)cc3Br)ccc21
InChIKey: HKOINQDOCFZCDK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 459.14, ALogP 6.08, HBA 3, HBD 1, PSA 38.33, QED 0.51
Compound (SMILES): CCCCCCCCCCCCC/C=C1\C(=O)O[C@@](C)(OC)[C@@H]1O
InChIKey: YLCXJNOKPGBEPM-NBVPMNRZSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase in human neonatal foreskin epidermal melanocyte cells using L-tyrosine and L-DOPA as substrate preincubated for 2 days followed by cell lysis and subsequent substrate addition and measured after 3 hr by spectrophotometric method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 340.5, ALogP 4.89, HBA 4, HBD 1, PSA 55.76, QED 0.29
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cn1ccc(=O)c2ncccc21)C(F)(F)F
InChIKey: AKVKAFLTKMIROA-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of tetramethylrhodamine labeled dexamethasone binding to GR by FP assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 438.42, ALogP 4.21, HBA 5, HBD 1, PSA 64.35, QED 0.59
Compound (SMILES): Nc1ccccc1Nc1ccc2c(c1)OCc1ccccc1C2=O
InChIKey: OGGQAJXJSKXUJD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 316.36, ALogP 4.14, HBA 4, HBD 2, PSA 64.35, QED 0.7
Compound (SMILES): Nc1ccc(Nc2ccc3c(c2)OCc2ccccc2C3=O)cc1
InChIKey: CYSVAWNOUBFRDJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 316.36, ALogP 4.14, HBA 4, HBD 2, PSA 64.35, QED 0.7
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cn1ccc(=O)c2cnccc21)C(F)(F)F
InChIKey: QHSJNOYFBNQNIZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of tetramethylrhodamine labeled dexamethasone binding to GR by FP assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 438.42, ALogP 4.21, HBA 5, HBD 1, PSA 64.35, QED 0.59
Compound (SMILES): CC(C)(CC(O)(Cn1ccc(=O)c2ccccc21)C(F)(F)F)c1ccccc1
InChIKey: LCTFQUGGLDHXTH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of tetramethylrhodamine labeled dexamethasone binding to GR by FP assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 389.42, ALogP 4.66, HBA 3, HBD 1, PSA 42.23, QED 0.69
Compound (SMILES): CC(C)(CC(O)(Cn1ccc(=O)c2ccccc21)C(F)(F)F)c1ccccc1O
InChIKey: KJOQLFMPAVEWLJ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of tetramethylrhodamine labeled dexamethasone binding to GR by FP assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 405.42, ALogP 4.37, HBA 4, HBD 2, PSA 62.46, QED 0.66
Compound (SMILES): Cc1ccccc1C(C)(C)CC(O)(Cn1ccc(=O)c2ccccc21)C(F)(F)F
InChIKey: ZREYWBOITVVPOZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of tetramethylrhodamine labeled dexamethasone binding to GR by FP assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 403.44, ALogP 4.97, HBA 3, HBD 1, PSA 42.23, QED 0.65
Compound (SMILES): CCn1c(-c2nonc2N)nc2cnc(Oc3ccccc3)cc21
InChIKey: LTDQKANNSLPXRR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human ROCK1 in Sf9 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 322.33, ALogP 2.88, HBA 8, HBD 1, PSA 104.88, QED 0.62
Compound (SMILES): CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(NC(C)=O)c3)cc21
InChIKey: VJPWSTNYMQCQAS-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human ROCK1 in Sf9 cells
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 379.38, ALogP 2.83, HBA 9, HBD 2, PSA 133.98, QED 0.54
Compound (SMILES): CCn1c(-c2nonc2N)nc2cnc(Oc3ccc(NC(C)=O)cc3)cc21
InChIKey: ATSYBENRLDATJK-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human ROCK1 in Sf9 cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 379.38, ALogP 2.83, HBA 9, HBD 2, PSA 133.98, QED 0.54
Compound (SMILES): CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(C(C)=O)c3)cc21
InChIKey: URWYCZGOQGNVTP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human ROCK1 in Sf9 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 364.37, ALogP 3.08, HBA 9, HBD 1, PSA 121.95, QED 0.54
Compound (SMILES): CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(S(C)(=O)=O)c3)cc21
InChIKey: VIAPJVVBYJBPKJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human ROCK1 in Sf9 cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 400.42, ALogP 2.28, HBA 10, HBD 1, PSA 139.02, QED 0.53
Compound (SMILES): CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(N)c3)cc21
InChIKey: JKABLSMROTXCMJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human ROCK1 in Sf9 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 337.34, ALogP 2.46, HBA 9, HBD 2, PSA 130.9, QED 0.54
Compound (SMILES): CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(NC(=O)c4ccccc4)c3)cc21
InChIKey: FQFROAXLLJKTJG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human ROCK1 in Sf9 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 441.45, ALogP 4.13, HBA 9, HBD 2, PSA 133.98, QED 0.4
Compound (SMILES): CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(NC(=O)c4ccc(N(C)C)cc4)c3)cc21
InChIKey: KODFUVBIVXFWPF-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human ROCK1 in Sf9 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 484.52, ALogP 4.19, HBA 10, HBD 2, PSA 137.22, QED 0.35
Compound (SMILES): CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)c3)cc21
InChIKey: YOVNFNXUCOWYSG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant N-terminal his-tagged ROCK1 (3-543) expressed in baculovirus infected Sf9 cells using Biotin-Ahx-AKRRLSSLRA-CONH2 substrate and [gamma-33P]ATP after 90 mins by scintillation proximity assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 570.61, ALogP 3.84, HBA 12, HBD 2, PSA 155.68, QED 0.25
Compound (SMILES): O=C(CS)Cc1c[nH]c2ccc(Br)cc12
InChIKey: ADMHKTPSKNRFQM-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of PDF1B
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 284.18, ALogP 2.97, HBA 2, HBD 2, PSA 32.86, QED 0.83
Compound (SMILES): O=C(CNO)Cc1c[nH]c2ccccc12
InChIKey: DBEWRTXOXGRYDX-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of PDF1B
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 204.23, ALogP 1.26, HBA 3, HBD 3, PSA 65.12, QED 0.66
Compound (SMILES): O=C(CNO)Cc1c[nH]c2ccc(Br)cc12
InChIKey: NCQVYDGJNIWPOA-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of PDF1B
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 283.12, ALogP 2.02, HBA 3, HBD 3, PSA 65.12, QED 0.75
Compound (SMILES): CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(NC(=O)c4ccc(N5CCOCC5)cc4)c3)cc21
InChIKey: RVNULYPXBDRAQO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human ROCK1 in Sf9 cells
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 526.56, ALogP 3.96, HBA 11, HBD 2, PSA 146.45, QED 0.32
Compound (SMILES): O=C(CNO)Cc1cn(C(=O)OCc2ccccc2)c2ccc(Br)cc12
InChIKey: CAIPZMOYYGITFD-UHFFFAOYSA-N
Target: Peptide deformylase 1A, chloroplastic/mitochondrial (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9FV53
Assay: Inhibition of Arabidopsis thaliana mitochondrial PDF1A
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 417.26, ALogP 3.68, HBA 6, HBD 2, PSA 80.56, QED 0.6
Compound (SMILES): O=C(CNO)Cc1c[nH]c2cccc(F)c12
InChIKey: REUACIOZIJJQOZ-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of PDF1B
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 222.22, ALogP 1.4, HBA 3, HBD 3, PSA 65.12, QED 0.68
Compound (SMILES): O=C(CNO)Cc1c[nH]c2ccc(F)cc12
InChIKey: XSFNIWNHPMICGL-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of PDF1B
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 222.22, ALogP 1.4, HBA 3, HBD 3, PSA 65.12, QED 0.68
Compound (SMILES): O=C(CNO)Cc1c[nH]c2ccc(Cl)cc12
InChIKey: MYXKSLVPRCMZIE-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of PDF1B
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 238.67, ALogP 1.91, HBA 3, HBD 3, PSA 65.12, QED 0.71
Compound (SMILES): COc1ccc2[nH]cc(CC(=O)CNO)c2c1
InChIKey: REWNUTHMXVDHFP-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of PDF1B
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 234.25, ALogP 1.27, HBA 4, HBD 3, PSA 74.35, QED 0.68
Compound (SMILES): O=C(CNO)Cc1c[nH]c2cc(Br)ccc12
InChIKey: AAWJIJMPSSIGCQ-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of PDF1B
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 283.12, ALogP 2.02, HBA 3, HBD 3, PSA 65.12, QED 0.75
Compound (SMILES): Cc1[nH]c2ccc(Br)cc2c1CC(=O)CNO
InChIKey: BLYBKYKSLNPVPG-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of PDF1B
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 297.15, ALogP 2.33, HBA 3, HBD 3, PSA 65.12, QED 0.76
Compound (SMILES): Cc1[nH]c2ccc(Br)cc2c1CNO
InChIKey: NTINDDSHAQNFFA-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of PDF1B
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 255.12, ALogP 2.72, HBA 2, HBD 3, PSA 48.05, QED 0.72
Compound (SMILES): Cc1c(CNO)c2cc(Br)ccc2n1S(=O)(=O)c1ccccc1
InChIKey: COOAHIHXYGMJJU-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of PDF1B
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 395.28, ALogP 3.43, HBA 5, HBD 2, PSA 71.33, QED 0.66
Compound (SMILES): Cc1c(CN(O)C=O)c2cc(Br)ccc2n1S(=O)(=O)c1ccccc1
InChIKey: UPUODVIDQQFXIE-UHFFFAOYSA-N
Target: Peptide deformylase 1A, chloroplastic/mitochondrial (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9FV53
Assay: Inhibition of Arabidopsis thaliana mitochondrial PDF1A
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 423.29, ALogP 3.3, HBA 5, HBD 1, PSA 79.61, QED 0.39
Compound (SMILES): CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(NC(=O)c4ccc(CN)cc4)c3)cc21
InChIKey: GEUNAFQIZOWNSN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human ROCK1 in Sf9 cells
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 470.49, ALogP 3.59, HBA 10, HBD 3, PSA 160, QED 0.32
Compound (SMILES): CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(NC(=O)c4ccc(CN(C)C)cc4)c3)cc21
InChIKey: JMQZNOXDUCVFRY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human ROCK1 in Sf9 cells
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 498.55, ALogP 4.19, HBA 10, HBD 2, PSA 137.22, QED 0.32
Compound (SMILES): CC(C)(C)OC(=O)NC(CNO)Cc1ccccc1
InChIKey: PFLBOHOLVSXWMC-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of PDF1B
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 266.34, ALogP 2.1, HBA 4, HBD 3, PSA 70.59, QED 0.71
Compound (SMILES): CC(C)(C)OC(=O)NC(Cc1ccccc1)CN(O)C=O
InChIKey: WLOCWKYZMRXKHU-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of PDF1B
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 294.35, ALogP 1.97, HBA 4, HBD 2, PSA 78.87, QED 0.48
Compound (SMILES): N#Cc1c(N)nc(SCC(N)=O)c(C#N)c1-c1ccco1
InChIKey: ARCZLNANDQWPNO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human A2B expressed in CHO cells assessed as stimulation of cAMP production by alphascreen assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 299.32, ALogP 1.24, HBA 7, HBD 2, PSA 142.72, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)NC(CC(=O)NO)Cc1ccccc1
InChIKey: AAPJLBRICCNLJH-UHFFFAOYSA-N
Target: Peptide deformylase 1A, chloroplastic/mitochondrial (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9FV53
Assay: Inhibition of Arabidopsis thaliana mitochondrial PDF1A
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 294.35, ALogP 2.02, HBA 4, HBD 3, PSA 87.66, QED 0.57
Compound (SMILES): CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(NC(=O)c4ccc(CN5CCOCC5)cc4)c3)cc21
InChIKey: KVIMVKMFYDMNIY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human ROCK1 in Sf9 cells
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 540.58, ALogP 3.96, HBA 11, HBD 2, PSA 146.45, QED 0.3
Compound (SMILES): O=C(CCCN1C[C@H](CO)[C@@H](O)[C@H](O)C1)NC12CC3CC(CC(C3)C1)C2
InChIKey: SOTQIIBUGHONKZ-WEUZRQAKSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of glucocerebrosidase
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 366.5, ALogP 0.5, HBA 5, HBD 4, PSA 93.03, QED 0.55
Compound (SMILES): CCCn1c(=O)c2[nH]c(C3CCCC3)nc2n(CCC)c1=O
InChIKey: FFBDFADSZUINTG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CPX from Adenosine A1 receptor of bovine brain cerebral cortex membranes
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 304.39, ALogP 2.36, HBA 5, HBD 1, PSA 72.68, QED 0.92
Compound (SMILES): CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(NC(=O)c4ccc(OCCN(C)C)cc4)c3)cc21
InChIKey: NWBWONVMLBVLGB-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human ROCK1 in Sf9 cells
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 528.57, ALogP 4.07, HBA 11, HBD 2, PSA 146.45, QED 0.27
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)cc2)NC(=O)N1
InChIKey: HEAIGWIZTYAQTC-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of full length C-terminal hexahistidine tagged GRK2 (unknown origin) S670A mutant expressed in High Five cells using Bac to Bac insect cell expression system using tubulin as substrate by SDS-PAGE method
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 365.37, ALogP 2.97, HBA 3, HBD 4, PSA 98.91, QED 0.57
Compound (SMILES): O=C(CCCCN1C[C@H](CO)[C@@H](O)[C@H](O)C1)NC12CC3CC(CC(C3)C1)C2
InChIKey: LYKNIHQMNRSKTH-JNEOLXESSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of glucocerebrosidase
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 380.53, ALogP 0.89, HBA 5, HBD 4, PSA 93.03, QED 0.49
Compound (SMILES): O=C(CCCCCN1C[C@H](CO)[C@@H](O)[C@H](O)C1)NC12CC3CC(CC(C3)C1)C2
InChIKey: LQTZUNLDYXOQAC-FEXWWOSASA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of glucocerebrosidase
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 394.56, ALogP 1.28, HBA 5, HBD 4, PSA 93.03, QED 0.47
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)cc2)CC(=O)N1
InChIKey: XLCGNRUTBJTNGH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1 expressed in Sf9 cells at 10 mM
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 364.38, ALogP 3.22, HBA 3, HBD 3, PSA 86.88, QED 0.67
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(C(F)(F)F)cc2)CC(=O)N1
InChIKey: PDSGDBHQLRAVID-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1 expressed in Sf9 cells at 10 mM
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 414.39, ALogP 4.1, HBA 3, HBD 3, PSA 86.88, QED 0.6
Compound (SMILES): N#Cc1cccnc1N1CCN(CC(=O)NC2C3CC4CC(C3)CC2C4)CC1
InChIKey: LTTIAASWMSZBDG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli by SPA
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 379.51, ALogP 2.02, HBA 5, HBD 1, PSA 72.26, QED 0.87
Compound (SMILES): O=C(CN1CCN(c2ccc(Cl)cc2)CC1)NC1C2CC3CC(C2)CC1C3
InChIKey: DCNCPYLJHYTVBO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli by SPA
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 387.95, ALogP 3.4, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(Cl)c(Cl)c2)CC(=O)N1
InChIKey: RHTXWIKPNGROHZ-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Bos taurus
UniProt: P43249
Assay: Inhibition of bovine GRK5 assessed as decrease in phosphorylation of tubulin after 5 mins by SDS-PAGE analysis
Measurement: IC50 = 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 415.28, ALogP 4.39, HBA 3, HBD 3, PSA 86.88, QED 0.59
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc3ccccc3c2)CC(=O)N1
InChIKey: ODLNBFNBEPOFNC-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Bos taurus
UniProt: P43249
Assay: Inhibition of bovine GRK5 assessed as decrease in phosphorylation of tubulin after 5 mins by SDS-PAGE analysis
Measurement: IC50 = 63100 nM (pChEMBL 4.199999809265137)
Descriptors: MW 396.45, ALogP 4.23, HBA 3, HBD 3, PSA 86.88, QED 0.48
Compound (SMILES): NCCNS(=O)(=O)c1cccc2c(Cl)cccc12
InChIKey: ACIMRXKJKQGBGL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 284.77, ALogP 1.73, HBA 3, HBD 2, PSA 72.19, QED 0.9
Compound (SMILES): O=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)NC1C2CC3CC(C2)CC1C3
InChIKey: VYMYQEBDEJHMBR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli by SPA
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 422.5, ALogP 3.16, HBA 4, HBD 1, PSA 48.47, QED 0.81
Compound (SMILES): O=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)NC1C2CC3CC(C2)CC1(O)C3
InChIKey: HDLZHQFBHVJHLK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli by SPA
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 438.49, ALogP 2.28, HBA 5, HBD 2, PSA 68.7, QED 0.76
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]nc(C)c3c2)C(c2ccc(C(F)(F)F)cc2)CC(=O)N1
InChIKey: HKWUUOHQLQALHL-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1 expressed in Sf9 cells at 10 mM
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 428.41, ALogP 4.41, HBA 3, HBD 3, PSA 86.88, QED 0.58
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2F)C(c2ccc(C(F)(F)F)cc2)CC(=O)N1
InChIKey: JOZIUFZJCBEIGY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1 expressed in Sf9 cells at 10 mM
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 432.38, ALogP 4.24, HBA 3, HBD 3, PSA 86.88, QED 0.54
Compound (SMILES): O=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
InChIKey: PSFYSFYPFBYYCS-VWPUDVFHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli by SPA
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 438.49, ALogP 2.28, HBA 5, HBD 2, PSA 68.7, QED 0.76
Compound (SMILES): O=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)N[C@H]1C2CC3CC1C[C@@](O)(C3)C2
InChIKey: PSFYSFYPFBYYCS-JXJPVIIGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli by SPA
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 438.49, ALogP 2.28, HBA 5, HBD 2, PSA 68.7, QED 0.76
Compound (SMILES): CC1=C(C(=O)Nc2cc3cn[nH]c3cc2F)C(c2ccc(C(F)(F)F)cc2)CC(=O)N1
InChIKey: OLIIUAHHAZEXEX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Affinity Phenotypic Cellular interaction (Western Blot (phosphorylation of MYPT at Thr850 in HEK293 cells)) EUB0000134b ROCK1
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 432.38, ALogP 4.24, HBA 3, HBD 3, PSA 86.88, QED 0.54
Compound (SMILES): CC1=C(C(=O)Nc2cc(Cl)c3[nH]ncc3c2)C(c2ccc(C(F)(F)F)cc2)CC(=O)N1
InChIKey: OYNBTBJATZVIGH-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Bos taurus
UniProt: P43249
Assay: Inhibition of bovine GRK5 assessed as decrease in phosphorylation of tubulin after 5 mins by SDS-PAGE analysis
Measurement: IC50 = 39800 nM (pChEMBL 4.400000095367432)
Descriptors: MW 448.83, ALogP 4.75, HBA 3, HBD 3, PSA 86.88, QED 0.54
Compound (SMILES): CCN(CC)CCSc1nc(N)c(C#N)c(-c2ccccc2Cl)c1C#N
InChIKey: PEYCJJOAHXJXNU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibitory constant aganist human adenosine A1 receptor
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 385.92, ALogP 4.16, HBA 6, HBD 1, PSA 89.73, QED 0.72
Compound (SMILES): O=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)N[C@H]1C2CC3CC1C[C@](F)(C3)C2
InChIKey: RUBWTVFAHWBQIP-VWPUDVFHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli by SPA
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 440.49, ALogP 3.26, HBA 4, HBD 1, PSA 48.47, QED 0.73
Compound (SMILES): O=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)N[C@H]1C2CC3CC1C[C@@](F)(C3)C2
InChIKey: RUBWTVFAHWBQIP-JXJPVIIGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli by SPA
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 440.49, ALogP 3.26, HBA 4, HBD 1, PSA 48.47, QED 0.73
Compound (SMILES): CO[C@]12CC3C[C@](O)(CC(C1)C3NC(=O)C(C)(C)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)C2
InChIKey: USFMKLHCABIQLE-KSWOQKCUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli by SPA
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 496.57, ALogP 2.83, HBA 6, HBD 2, PSA 77.93, QED 0.65
Compound (SMILES): CC(C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: RSIROJJHJFVYIR-AZXBVUDKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli by SPA
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 452.52, ALogP 2.67, HBA 5, HBD 2, PSA 68.7, QED 0.74
Compound (SMILES): CC(C)(C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: QTLNSFMROWVHJU-KOVCZQLCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli by SPA
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 466.55, ALogP 3.06, HBA 5, HBD 2, PSA 68.7, QED 0.71
Compound (SMILES): CO[C@]12CC3CC(C1)[C@@H](NC(=O)C(C)N1CCN(c4ccc(C(F)(F)F)cn4)CC1)C(C3)C2
InChIKey: RHLWLLOOQKGFSE-JVFDUJBCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli by SPA
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 466.55, ALogP 3.32, HBA 5, HBD 1, PSA 57.7, QED 0.72
Compound (SMILES): CC(C(=O)N[C@H]1C2C[C@@]3(O)CC1C[C@@](F)(C2)C3)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: UNJXSHLBIKAOCS-SVYDNSTASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli by SPA
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 470.51, ALogP 2.76, HBA 5, HBD 2, PSA 68.7, QED 0.66
Compound (SMILES): CC(C(=O)N[C@H]1C2C[C@]3(O)CC1C[C@](O)(C2)C3)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: GRTKULGZKVKGDY-SVYDNSTASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli by SPA
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 468.52, ALogP 1.78, HBA 6, HBD 3, PSA 88.93, QED 0.62
Compound (SMILES): CC(C)(C(=O)N[C@H]1C2C[C@]3(O)CC1C[C@](O)(C2)C3)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: GWLIXGZMSITJSQ-PRKLCYHFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli by SPA
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 482.55, ALogP 2.17, HBA 6, HBD 3, PSA 88.93, QED 0.61
Compound (SMILES): CC(C(=O)N[C@H]1C2C[C@]3(O)CC1C[C@](F)(C2)C3)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: UNJXSHLBIKAOCS-RXXJQVMPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli by SPA
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 470.51, ALogP 2.76, HBA 5, HBD 2, PSA 68.7, QED 0.66
Compound (SMILES): O=C(CN1CC[C@H](C(F)(F)F)C1)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
InChIKey: YCPHGDKLMMKHEC-FRWGEJJCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli by SPA
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 346.39, ALogP 1.93, HBA 3, HBD 2, PSA 52.57, QED 0.82
Compound (SMILES): Nc1nc2c(ncn2COCCO)c(=O)[nH]1
InChIKey: MKUXAQIIEYXACX-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WP01
Assay: Binding affinity to Mycobacterium tuberculosis purine nucleoside phosphorylase by spectrophotometric analysis
Measurement: Kd = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 225.21, ALogP -1.33, HBA 7, HBD 3, PSA 119.05, QED 0.55
Compound (SMILES): CCn1c(-c2nonc2N)nc2cnc(OC)cc21
InChIKey: XIIWSNNMSSTCNO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human ROCK1 in Sf9 cells
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 260.26, ALogP 1.09, HBA 8, HBD 1, PSA 104.88, QED 0.75
Compound (SMILES): O=C(O)c1c(O)c(-c2ccccc2)nc2ccccc12
InChIKey: XAPRFLSJBSXESP-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Binding affinity to human PDE10A catalytic domain expressed in Escherichia coli BL21-Gold(DE3) after 15 mins by SPR inhibition in solution assay
Measurement: Kd = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 265.27, ALogP 3.31, HBA 3, HBD 2, PSA 70.42, QED 0.75
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CC[C@@H](O)C[C@H]3[C@H](/C=C/c3ccc(-c4cccc(C(F)(F)F)c4)cn3)[C@H]12
InChIKey: ZHSRVZDAVAHNCD-QNSWIDGTSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 471.52, ALogP 5.76, HBA 4, HBD 1, PSA 59.42, QED 0.58
Compound (SMILES): Cc1cccc(-c2ccc(/C=C/[C@H]3[C@@H]4CCC(F)(F)C[C@H]4C[C@H]4C(=O)O[C@H](C)[C@@H]34)nc2)c1
InChIKey: HORIUOVNWTZAFL-IPEJPRIBSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 437.53, ALogP 6.32, HBA 3, HBD 0, PSA 39.19, QED 0.53
Compound (SMILES): Cc1c(-c2ccc(-c3ccccc3)cc2)nc2ccc(F)cc2c1C(=O)O
InChIKey: WYKKHJQZENLZID-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHOD expressed in Escherichia coli
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 357.38, ALogP 5.71, HBA 2, HBD 1, PSA 50.19, QED 0.51
Compound (SMILES): O=C(O)c1c(O)c(-c2ccc(-c3ccccc3)cc2)nc2ccccc12
InChIKey: LXZMXHPFJHRHAD-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHOD expressed in Escherichia coli
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 341.37, ALogP 4.97, HBA 3, HBD 2, PSA 70.42, QED 0.55
Compound (SMILES): O=C(O)c1c(O)c(-c2ccc(Cl)cc2)nc2c(-c3ccccc3)cccc12
InChIKey: OXHYIGFIYVMDLI-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHOD expressed in Escherichia coli
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 375.81, ALogP 5.63, HBA 3, HBD 2, PSA 70.42, QED 0.49
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CC[C@H](O)C[C@H]3[C@H](/C=C/c3ccc(-c4cccc(C(F)(F)F)c4)cn3)[C@H]12
InChIKey: ZHSRVZDAVAHNCD-XRCRZPBBSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 845 nM (pChEMBL 6.070000171661377)
Descriptors: MW 471.52, ALogP 5.76, HBA 4, HBD 1, PSA 59.42, QED 0.58
Compound (SMILES): Cc1ccc2c(C(=O)O)c(O)c(-c3ccc(Cl)cc3)nc2c1C
InChIKey: BVCMDMYFMGSYTP-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHOD expressed in Escherichia coli
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 327.77, ALogP 4.58, HBA 3, HBD 2, PSA 70.42, QED 0.72
Compound (SMILES): O=C(O)c1c(O)c(-c2ccc(-c3ccc(O)cc3)cc2)nc2ccccc12
InChIKey: QEZUHXPMXMABCD-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHOD expressed in Escherichia coli
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 357.37, ALogP 4.68, HBA 4, HBD 3, PSA 90.65, QED 0.5
Compound (SMILES): O=C(O)c1c(O)c(-c2ccc(Oc3ccccc3)cc2)nc2ccccc12
InChIKey: DOKWWDZGRNLEEJ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHOD expressed in Escherichia coli
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 357.37, ALogP 5.1, HBA 4, HBD 2, PSA 79.65, QED 0.53
Compound (SMILES): Cc1cc(C)c2nc(-c3ccc(Cl)cc3)c(O)c(C(=O)O)c2c1
InChIKey: WYFYAZDPFHWPCD-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHOD expressed in Escherichia coli
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 327.77, ALogP 4.58, HBA 3, HBD 2, PSA 70.42, QED 0.72
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CC(F)(F)CC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(C(F)(F)F)c4)cn3)[C@H]12
InChIKey: PSMGTRVHCCASCW-RRVPNGAVSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 491.5, ALogP 7.03, HBA 3, HBD 0, PSA 39.19, QED 0.34
Compound (SMILES): Cc1ccc2c(C(=O)O)c(O)c(-c3ccc(Br)cc3)nc2c1C
InChIKey: MAXSDIJNUWLJJI-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHOD expressed in Escherichia coli
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 372.22, ALogP 4.68, HBA 3, HBD 2, PSA 70.42, QED 0.69
Compound (SMILES): O=C(O)c1c(O)c(-c2ccc(O)cc2)nc2ccc(F)cc12
InChIKey: FQEUBKGWUHBEJI-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHOD expressed in Escherichia coli
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 299.26, ALogP 3.15, HBA 4, HBD 3, PSA 90.65, QED 0.68
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@H]3[C@@H](CCCC3(F)F)[C@H](/C=C/c3ccc(-c4cccc(C(F)(F)F)c4)cn3)[C@H]12
InChIKey: ZNXZCDDODDAFRO-KPKJRISBSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 491.5, ALogP 7.03, HBA 3, HBD 0, PSA 39.19, QED 0.34
Compound (SMILES): Cc1cc(Br)cc2c(C(=O)O)c(O)c(-c3ccc(Cl)cc3)nc12
InChIKey: GUOZWCSRKCZHSN-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHOD expressed in Escherichia coli
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 392.64, ALogP 5.03, HBA 3, HBD 2, PSA 70.42, QED 0.64
Compound (SMILES): Cc1ccc2c(C(=O)O)c(O)c(-c3ccc(C(F)(F)F)cc3)nc2c1C
InChIKey: CKXCJWAFRVEVDH-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHOD expressed in Escherichia coli
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 361.32, ALogP 4.94, HBA 3, HBD 2, PSA 70.42, QED 0.68
Compound (SMILES): O=C(O)c1c(O)c(-c2ccc(-c3ccc(O)cc3)cc2)nc2ccc(F)cc12
InChIKey: DWMFJQKWKJXEFX-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHOD expressed in Escherichia coli
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 375.36, ALogP 4.82, HBA 4, HBD 3, PSA 90.65, QED 0.48
Compound (SMILES): O=C(O)c1c(O)c(-c2ccc(Oc3ccccc3)cc2)nc2ccc(F)cc12
InChIKey: IPGIAYVDCHHTSP-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHOD expressed in Escherichia coli
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 375.36, ALogP 5.24, HBA 4, HBD 2, PSA 79.65, QED 0.51
Compound (SMILES): O=C(O)c1c(O)c(-c2ccc(Cl)cc2)nc2ccc(OC(F)(F)F)cc12
InChIKey: ZHXYAXWKDVOXQM-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHOD expressed in Escherichia coli
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 383.71, ALogP 4.86, HBA 4, HBD 2, PSA 79.65, QED 0.68
Compound (SMILES): O=C(O)c1c(O)c(-c2ccc(Cl)cc2)nc2ccc(C(F)(F)F)cc12
InChIKey: VKXYBRPZHFQWGP-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHOD expressed in Escherichia coli
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 367.71, ALogP 4.98, HBA 3, HBD 2, PSA 70.42, QED 0.67
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@H](O)CC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@H]12
InChIKey: VWTHQXOQLJUENT-ZYLBBPIUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 421.51, ALogP 4.88, HBA 4, HBD 1, PSA 59.42, QED 0.72