lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1cc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)ccc1Cl
InChIKey: VVLPIOCURATVJJ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA assessed as [gamma33P]ATP incorporation into substrate
Measurement: IC50 = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 320.78, ALogP 4.53, HBA 3, HBD 2, PSA 67.59, QED 0.53
Compound (SMILES): Cc1ccc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)cc1N
InChIKey: FNDGPDBNDDYSKW-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA assessed as [gamma33P]ATP incorporation into substrate
Measurement: IC50 = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 300.37, ALogP 4.18, HBA 3, HBD 2, PSA 67.59, QED 0.55
Compound (SMILES): Nc1cc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)ccc1C(=O)N1CCOCC1
InChIKey: QIJXDYYYEFPWGP-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA assessed as [gamma33P]ATP incorporation into substrate
Measurement: IC50 = 88.6 nM (pChEMBL 7.050000190734863)
Descriptors: MW 399.45, ALogP 3.35, HBA 5, HBD 2, PSA 97.13, QED 0.52
Compound (SMILES): CN(C)CCOc1ccc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)cc1N
InChIKey: NOKOLFLNTAOTJJ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA assessed as [gamma33P]ATP incorporation into substrate
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 373.46, ALogP 3.81, HBA 5, HBD 2, PSA 80.06, QED 0.5
Compound (SMILES): COc1cc(N)cc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)c1
InChIKey: MVGUQXHTXCRVKF-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA assessed as [gamma33P]ATP incorporation into substrate
Measurement: IC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 316.36, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.56
Compound (SMILES): Nc1cc(C(=O)N2CCOCC2)cc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)c1
InChIKey: UFQSWUKFYROASC-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA assessed as [gamma33P]ATP incorporation into substrate
Measurement: IC50 = 64.7 nM (pChEMBL 7.190000057220459)
Descriptors: MW 399.45, ALogP 3.35, HBA 5, HBD 2, PSA 97.13, QED 0.52
Compound (SMILES): CN(C)CCOc1cc(N)cc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)c1
InChIKey: FODYGLVSIXDICS-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA assessed as [gamma33P]ATP incorporation into substrate
Measurement: IC50 = 13.63 nM (pChEMBL 7.869999885559082)
Descriptors: MW 373.46, ALogP 3.81, HBA 5, HBD 2, PSA 80.06, QED 0.5
Compound (SMILES): Nc1cc(OCCN2CCOCC2)cc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)c1
InChIKey: QHVAIZDCGNCZHR-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA assessed as [gamma33P]ATP incorporation into substrate
Measurement: IC50 = 8.36 nM (pChEMBL 8.079999923706055)
Descriptors: MW 415.5, ALogP 3.59, HBA 6, HBD 2, PSA 89.29, QED 0.47
Compound (SMILES): CS(=O)(=O)Nc1cc(N)cc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)c1
InChIKey: YEDQGZUQPKJALZ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA assessed as [gamma33P]ATP incorporation into substrate
Measurement: IC50 = 33.75 nM (pChEMBL 7.46999979019165)
Descriptors: MW 379.45, ALogP 3.25, HBA 5, HBD 3, PSA 113.76, QED 0.47
Compound (SMILES): Nc1cc(NS(=O)(=O)c2ccccc2)cc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)c1
InChIKey: SYKRQJDYTBBJQM-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA assessed as [gamma33P]ATP incorporation into substrate
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 441.52, ALogP 4.67, HBA 5, HBD 3, PSA 113.76, QED 0.34
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(N)cc(-c3cnc4[nH]cc(-c5ccncc5)c4c3)c2)cc1
InChIKey: IXTJRIUTADLVFY-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA assessed as [gamma33P]ATP incorporation into substrate
Measurement: IC50 = 4.62 nM (pChEMBL 8.34000015258789)
Descriptors: MW 455.54, ALogP 4.98, HBA 5, HBD 3, PSA 113.76, QED 0.32
Compound (SMILES): Nc1cc(NS(=O)(=O)c2ccc(F)cc2F)cc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)c1
InChIKey: MNRXZGDQXJKRRE-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA assessed as [gamma33P]ATP incorporation into substrate
Measurement: IC50 = 2.97 nM (pChEMBL 8.529999732971191)
Descriptors: MW 477.5, ALogP 4.95, HBA 5, HBD 3, PSA 113.76, QED 0.31
Compound (SMILES): Nc1cc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)c1
InChIKey: YFMFISHOUJEHOS-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA assessed as [gamma33P]ATP incorporation into substrate
Measurement: IC50 = 1.67 nM (pChEMBL 8.779999732971191)
Descriptors: MW 509.51, ALogP 5.69, HBA 5, HBD 3, PSA 113.76, QED 0.26
Compound (SMILES): CC(=O)Nc1cc(N)cc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)c1
InChIKey: BMVDRHIIZZFEIJ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA assessed as [gamma33P]ATP incorporation into substrate
Measurement: IC50 = 5.41 nM (pChEMBL 8.270000457763672)
Descriptors: MW 343.39, ALogP 3.83, HBA 4, HBD 3, PSA 96.69, QED 0.49
Compound (SMILES): COc1ccc(N)cc1-c1cnc2[nH]cc(-c3ccncc3)c2c1
InChIKey: CPSPKMQDGOMYDY-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA assessed as [gamma33P]ATP incorporation into substrate
Measurement: IC50 = 110.3 nM (pChEMBL 6.960000038146973)
Descriptors: MW 316.36, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.56
Compound (SMILES): Nc1ccc(NS(=O)(=O)c2ccccc2)c(-c2cnc3[nH]cc(-c4ccncc4)c3c2)c1
InChIKey: POKMFTRMOKZDQD-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA assessed as [gamma33P]ATP incorporation into substrate
Measurement: IC50 = 3167 nM (pChEMBL 5.5)
Descriptors: MW 441.52, ALogP 4.67, HBA 5, HBD 3, PSA 113.76, QED 0.34
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](n2cnc3cnc4[nH]ccc4c32)C1
InChIKey: GAVWHEZXKOVIQY-VXGBXAGGSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 341.42, ALogP 3.53, HBA 5, HBD 2, PSA 84.83, QED 0.75
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1n1cnc2cnc3[nH]ccc3c21
InChIKey: SZWULWDUCCLMJA-RISCZKNCSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 322.37, ALogP 2.24, HBA 5, HBD 1, PSA 90.6, QED 0.78
Compound (SMILES): C[C@@H]1CCN(Cc2ccccc2)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UMWNXPTXDOVDFE-QAPCUYQASA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 335.46, ALogP 3.3, HBA 4, HBD 1, PSA 48.05, QED 0.79
Compound (SMILES): C[C@@H]1CCN(Cc2ccccc2)C[C@@H]1n1cnc2cnc3[nH]ccc3c21
InChIKey: ZPKCXUJQHWHDAJ-BEFAXECRSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 345.45, ALogP 4, HBA 4, HBD 1, PSA 49.74, QED 0.61
Compound (SMILES): N#CCC(=O)N1CCC[C@@H](n2cnc3cnc4[nH]ccc4c32)C1
InChIKey: XTKGOBBIBUQFHY-LLVKDONJSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 308.35, ALogP 1.99, HBA 5, HBD 1, PSA 90.6, QED 0.78
Compound (SMILES): c1ccc(CN2CCC[C@@H](n3cnc4cnc5[nH]ccc5c43)C2)cc1
InChIKey: JKBCOYYDLUKZLA-MRXNPFEDSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 331.42, ALogP 3.75, HBA 4, HBD 1, PSA 49.74, QED 0.62
Compound (SMILES): c1ccc(CN2CCC[C@H](n3cnc4cnc5[nH]ccc5c43)C2)cc1
InChIKey: JKBCOYYDLUKZLA-INIZCTEOSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 331.42, ALogP 3.75, HBA 4, HBD 1, PSA 49.74, QED 0.62
Compound (SMILES): c1ccc(CN2CC[C@@H](n3cnc4cnc5[nH]ccc5c43)C2)cc1
InChIKey: KOPPQNKTLPWVND-OAHLLOKOSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 317.4, ALogP 3.36, HBA 4, HBD 1, PSA 49.74, QED 0.63
Compound (SMILES): c1ccc(CN2CC(n3cnc4cnc5[nH]ccc5c43)C2)cc1
InChIKey: OSXKJHSWDVWWKB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 303.37, ALogP 2.97, HBA 4, HBD 1, PSA 49.74, QED 0.63
Compound (SMILES): c1ccc(CN2CCC(n3cnc4cnc5[nH]ccc5c43)CC2)cc1
InChIKey: WKWXJWGOAKGEEM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 331.42, ALogP 3.75, HBA 4, HBD 1, PSA 49.74, QED 0.62
Compound (SMILES): c1cc2c(ncc3ncn(C4CCNCC4)c32)[nH]1
InChIKey: VTICMARMQUNXBS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 241.3, ALogP 1.84, HBA 4, HBD 2, PSA 58.53, QED 0.68
Compound (SMILES): c1ncc(CN2CCC(n3cnc4cnc5[nH]ccc5c43)CC2)cn1
InChIKey: YNEDMIROJZALTC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 333.4, ALogP 2.54, HBA 6, HBD 1, PSA 75.52, QED 0.62
Compound (SMILES): CC1=C(C(=O)N2CCNC(=O)C2)SC2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21
InChIKey: CXTFXWCECRLKQA-VQTJNVASSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of GST-tagged MDM2 binding to p53 by ELISA
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 487.41, ALogP 4.38, HBA 5, HBD 1, PSA 65.01, QED 0.7
Compound (SMILES): CCC1=C(C(=O)N2CCNC(=O)C2)SC2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21
InChIKey: UPEPITCUKHSMLK-LEWJYISDSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of GST-tagged MDM2 binding to p53 by ELISA
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 501.44, ALogP 4.77, HBA 5, HBD 1, PSA 65.01, QED 0.66
Compound (SMILES): CC(C)C1=C(C(=O)N2CCNC(=O)C2)SC2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21
InChIKey: LNDPUCKALGGUTH-RBBKRZOGSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of GST-tagged MDM2 binding to p53 by ELISA
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 515.47, ALogP 5.02, HBA 5, HBD 1, PSA 65.01, QED 0.62
Compound (SMILES): CCCC1=C(C(=O)N2CCNC(=O)C2)SC2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21
InChIKey: SOGIBWNBMKLYDX-FCHUYYIVSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of GST-tagged MDM2 binding to p53 by ELISA
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 515.47, ALogP 5.16, HBA 5, HBD 1, PSA 65.01, QED 0.6
Compound (SMILES): O=C1CN(C(=O)C2=C(C3CC3)N3C(=N[C@@H](c4ccc(Cl)cc4)[C@H]3c3ccc(Cl)cc3)S2)CCN1
InChIKey: FIQHNKDEQBWNIL-LEWJYISDSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of GST-tagged MDM2 binding to p53 by ELISA
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 513.45, ALogP 4.77, HBA 5, HBD 1, PSA 65.01, QED 0.64
Compound (SMILES): CC(C)(C)C1=C(C(=O)N2CCNC(=O)C2)SC2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21
InChIKey: QRIYLDXMUXWZGG-LEWJYISDSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of GST-tagged MDM2 binding to p53 by ELISA
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 529.49, ALogP 5.41, HBA 5, HBD 1, PSA 65.01, QED 0.58
Compound (SMILES): COCC1=C(C(=O)N2CCNC(=O)C2)SC2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21
InChIKey: NCGOJPLUPHBCID-LEWJYISDSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of GST-tagged MDM2 binding to p53 by ELISA
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 517.44, ALogP 4.01, HBA 6, HBD 1, PSA 74.24, QED 0.65
Compound (SMILES): CC(=O)N1CCN(C(=O)C2=C(C(C)C)N3C(=N[C@@H](c4ccc(Cl)cc4)[C@H]3c3ccc(Cl)cc3)S2)CC1
InChIKey: BGUKZJSLKDRKJE-LADGPHEKSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of GST-tagged MDM2 binding to p53 by ELISA
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 543.52, ALogP 5.75, HBA 5, HBD 0, PSA 56.22, QED 0.49
Compound (SMILES): CC(C)C1=C(C(=O)N2CCC(C(=O)N(C)C)CC2)SC2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21
InChIKey: WELOHIZGIXAUPL-UKILVPOCSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of GST-tagged MDM2 binding to p53 by ELISA
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 571.57, ALogP 6.39, HBA 5, HBD 0, PSA 56.22, QED 0.42
Compound (SMILES): CC(C)C1=C(C(=O)N2CCOCC2)SC2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21
InChIKey: DYBQZQOKMHMOEG-RBBKRZOGSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of GST-tagged MDM2 binding to p53 by ELISA
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 502.47, ALogP 5.92, HBA 5, HBD 0, PSA 45.14, QED 0.52
Compound (SMILES): CC(C)C1=C(C(=O)N2CCNC(=O)CC2)SC2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21
InChIKey: VGAAMXDVLNPTSK-JTHBVZDNSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of GST-tagged MDM2 binding to p53 by ELISA
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 529.49, ALogP 5.41, HBA 5, HBD 1, PSA 65.01, QED 0.58
Compound (SMILES): CC(C)C1=C(C(=O)N2CCN(CCO)CC2)SC2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21
InChIKey: CGIRGTGKVJBXLP-LADGPHEKSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of GST-tagged MDM2 binding to p53 by ELISA
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 545.54, ALogP 5.2, HBA 6, HBD 1, PSA 59.38, QED 0.54
Compound (SMILES): CC(C)C1=C(C(=O)N2CCN(C)CC2)SC2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21
InChIKey: DTVJIGRFFPECGQ-JTHBVZDNSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of GST-tagged MDM2 binding to p53 by ELISA
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 515.51, ALogP 5.84, HBA 5, HBD 0, PSA 39.15, QED 0.51
Compound (SMILES): CC(C)C1=C(C(=O)N2C[C@@H](C)N[C@@H](C)C2)SC2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21
InChIKey: ISDUIMHLTMDUCG-FYSHCQJKSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of GST-tagged MDM2 binding to p53 by ELISA
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 529.54, ALogP 6.27, HBA 5, HBD 1, PSA 47.94, QED 0.51
Compound (SMILES): CC(C)C1=C(C(=O)N2CCNC(=O)C2)SC2=NC(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N21
InChIKey: LNDPUCKALGGUTH-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of GST-tagged MDM2 binding to p53 by ELISA
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 515.47, ALogP 5.02, HBA 5, HBD 1, PSA 65.01, QED 0.62
Compound (SMILES): COc1ccc(C2=N[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1
InChIKey: BDUHCSBCVGXTJM-IZLXSDGUSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 binding to p53
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 581.5, ALogP 5.89, HBA 5, HBD 1, PSA 83.47, QED 0.39
Compound (SMILES): O=C(c1ccccc1)c1cccc(C2(C(=O)O)CC2)c1
InChIKey: ONYAAJYXXYEPJI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse COX2-mediated 2-arachidonoylglycerol oxygenation preincubated for 3 mins before 2-arachidonoylglycerol addition measured after 30 seconds
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 266.3, ALogP 3.03, HBA 2, HBD 1, PSA 54.37, QED 0.87
Compound (SMILES): CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NC1C2CC3CC1CC(O)(C3)C2.O.O=C(O)/C=C/C(=O)O
InChIKey: ZYLQXNXWMWAYGD-ZVEMBJARSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin compound treated for 10 mins before substrate addition measured after 90 mins by fluorescence method
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 561.17, ALogP 2.93, HBA 6, HBD 4, PSA 119.13, QED 0.37
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(=O)NCc2ccc(Cl)cc2)C/C=C/CCC(=O)O[C@@H]1c1ccccc1
InChIKey: VKORJMZWMJAINW-UBPWRAOESA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smo in mouse C3H10T1/2 cells assessed as inhibition of human Shh-induced cell differentiation after 48 hrs by alkaline phosphatase reporter assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 468.98, ALogP 4.49, HBA 4, HBD 2, PSA 84.5, QED 0.5
Compound (SMILES): C[C@H]1NC(=O)[C@H](CC(=O)NCc2ccc(Cl)cc2)C/C=C/CCC(=O)O[C@@H]1c1ccccc1
InChIKey: VKORJMZWMJAINW-WPQRWQNRSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smo in mouse C3H10T1/2 cells assessed as inhibition of human Shh-induced cell differentiation after 48 hrs by alkaline phosphatase reporter assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 468.98, ALogP 4.49, HBA 4, HBD 2, PSA 84.5, QED 0.5
Compound (SMILES): O=C(C[C@@H]1C/C=C/CCC(=O)OC[C@@H]2CCCN2C1=O)NCc1ccc(Cl)cc1
InChIKey: RGHAJILHAYNMQS-TYKNPMJMSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smo in mouse C3H10T1/2 cells assessed as inhibition of human Shh-induced cell differentiation after 48 hrs by alkaline phosphatase reporter assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 418.92, ALogP 3.24, HBA 4, HBD 1, PSA 75.71, QED 0.6
Compound (SMILES): O=C(C[C@@H]1C/C=C/CCC(=O)N[C@H](c2ccccc2)COC1=O)NCc1ccc(Cl)cc1
InChIKey: KADPCUBFZUHNFS-BQIDRLATSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smo in mouse C3H10T1/2 cells assessed as inhibition of human Shh-induced cell differentiation after 48 hrs by alkaline phosphatase reporter assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 454.95, ALogP 4.1, HBA 4, HBD 2, PSA 84.5, QED 0.53
Compound (SMILES): O=C(C[C@@H]1C/C=C/CCC(=O)N[C@@H]2c3ccccc3C[C@@H]2OC1=O)NCc1ccc(Cl)cc1
InChIKey: GWFKHZRABSRIEY-SNQMWDEISA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smo in mouse C3H10T1/2 cells assessed as inhibition of human Shh-induced cell differentiation after 48 hrs by alkaline phosphatase reporter assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 466.97, ALogP 4.03, HBA 4, HBD 2, PSA 84.5, QED 0.53
Compound (SMILES): C[C@H]1[C@@H](c2ccccc2)OC(=O)CC/C=C/C[C@@H](CC(=O)NCc2ccc(Cl)cc2)C(=O)N1C
InChIKey: VHDCLXBXMSVMBZ-MWZGVQAKSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smo in mouse C3H10T1/2 cells assessed as inhibition of human Shh-induced cell differentiation after 48 hrs by alkaline phosphatase reporter assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 483.01, ALogP 4.83, HBA 4, HBD 1, PSA 75.71, QED 0.49
Compound (SMILES): O=C(C[C@@H]1C/C=C/CCC(=O)N[C@@H](c2ccccc2)COC1=O)NCc1ccc(Cl)cc1
InChIKey: KADPCUBFZUHNFS-DIQFXESUSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smo in mouse C3H10T1/2 cells assessed as inhibition of human Shh-induced cell differentiation after 48 hrs by alkaline phosphatase reporter assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 454.95, ALogP 4.1, HBA 4, HBD 2, PSA 84.5, QED 0.53
Compound (SMILES): C[C@H]1C/C=C/C[C@@H](CC(=O)NCc2ccc(Cl)cc2)C(=O)OC[C@@H](c2ccccc2)NC1=O
InChIKey: ZYUUFTRHRLWMTH-AGDMFGCGSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smo in mouse C3H10T1/2 cells assessed as inhibition of human Shh-induced cell differentiation after 48 hrs by alkaline phosphatase reporter assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 468.98, ALogP 4.35, HBA 4, HBD 2, PSA 84.5, QED 0.5
Compound (SMILES): O=C(C[C@@H]1C/C=C/C[C@H](Cc2ccccc2)C(=O)N[C@H](c2ccccc2)COC1=O)NCc1ccc(Cl)cc1
InChIKey: CGQFZMGRUMZRJD-BRSWAKDMSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smo in mouse C3H10T1/2 cells assessed as inhibition of human Shh-induced cell differentiation after 48 hrs by alkaline phosphatase reporter assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 545.08, ALogP 5.57, HBA 4, HBD 2, PSA 84.5, QED 0.3
Compound (SMILES): CC(C)N[C@H]1C/C=C/C[C@@H](CC(=O)NCc2ccc(Cl)cc2)C(=O)NC[C@@H](c2ccccc2)OC1=O
InChIKey: LDCUQDPDQRESSW-QYQZZREXSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smo in mouse C3H10T1/2 cells assessed as inhibition of human Shh-induced cell differentiation after 48 hrs by alkaline phosphatase reporter assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 512.05, ALogP 4.08, HBA 5, HBD 3, PSA 96.53, QED 0.38
Compound (SMILES): C[C@H]1C/C=C\C[C@@H](CC(=O)NCc2ccc(Cl)cc2)C(=O)OC[C@@H](c2ccccc2)NC1=O
InChIKey: ZYUUFTRHRLWMTH-PUWHGRQFSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smo in mouse C3H10T1/2 cells assessed as inhibition of human Shh-induced cell differentiation after 48 hrs by alkaline phosphatase reporter assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 468.98, ALogP 4.35, HBA 4, HBD 2, PSA 84.5, QED 0.5
Compound (SMILES): C[C@H]1[C@@H](c2ccccc2)OC(=O)CCCCC[C@@H](CC(=O)NCc2ccc(Cl)cc2)C(=O)N1C
InChIKey: XSIBKRLMRYYKFZ-NHZRIVAWSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smo in mouse C3H10T1/2 cells assessed as inhibition of human Shh-induced cell differentiation after 48 hrs by alkaline phosphatase reporter assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 485.02, ALogP 5.06, HBA 4, HBD 1, PSA 75.71, QED 0.6
Compound (SMILES): C=CCCC(=O)O[C@@H](CNC(=O)[C@@H](CC=C)CC(=O)NCc1ccc(Cl)cc1)c1ccccc1
InChIKey: OUTNXCDSAXHHKZ-UPVQGACJSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smo in mouse C3H10T1/2 cells assessed as inhibition of human Shh-induced cell differentiation after 48 hrs by alkaline phosphatase reporter assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 483.01, ALogP 4.91, HBA 4, HBD 2, PSA 84.5, QED 0.3
Compound (SMILES): C[C@@H]1C/C=C/CCC(=O)N[C@H](c2ccccc2)COC1=O
InChIKey: AFIXJTADPDHGEE-MWDOINLKSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smo in mouse C3H10T1/2 cells assessed as inhibition of human Shh-induced cell differentiation after 48 hrs by alkaline phosphatase reporter assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 287.36, ALogP 2.76, HBA 3, HBD 1, PSA 55.4, QED 0.64
Compound (SMILES): CC(=O)N[C@@H]1C/C=C/CCC(=O)N[C@H](c2ccccc2)COC1=O
InChIKey: AINZSMIJPNBGRE-DBLORFJXSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smo in mouse C3H10T1/2 cells assessed as inhibition of human Shh-induced cell differentiation after 48 hrs by alkaline phosphatase reporter assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 330.38, ALogP 1.63, HBA 4, HBD 2, PSA 84.5, QED 0.64
Compound (SMILES): CN1CCN(C(=O)C[C@@H]2C/C=C/CCC(=O)O[C@H](c3ccccc3)CNC2=O)CC1
InChIKey: HSBQIJGEOSTLSE-HELANRRESA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smo in mouse C3H10T1/2 cells assessed as inhibition of human Shh-induced cell differentiation after 48 hrs by alkaline phosphatase reporter assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 413.52, ALogP 1.91, HBA 5, HBD 1, PSA 78.95, QED 0.6
Compound (SMILES): O=C(C[C@@H]1C/C=C/CCC(=O)O[C@H](c2ccccc2)CNC1=O)NCCCC(F)(F)F
InChIKey: GELMVQBWAPVGHJ-ZYQPHWHESA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smo in mouse C3H10T1/2 cells assessed as inhibition of human Shh-induced cell differentiation after 48 hrs by alkaline phosphatase reporter assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 440.46, ALogP 3.59, HBA 4, HBD 2, PSA 84.5, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)C[C@@H]1C/C=C/CCC(=O)N[C@H](c2ccccc2)COC1=O
InChIKey: BJRLEQBLNKLHFN-ZGCXVMDJSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smo in mouse C3H10T1/2 cells assessed as inhibition of human Shh-induced cell differentiation after 48 hrs by alkaline phosphatase reporter assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 387.48, ALogP 3.48, HBA 5, HBD 1, PSA 81.7, QED 0.63
Compound (SMILES): CN1C[C@@H](c2ccccc2)OC(=O)CC/C=C/C[C@@H](Cc2ccc(Cl)cc2)C1=O
InChIKey: FDSZEPJEHLNGEA-FZQIFAQWSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smo in mouse C3H10T1/2 cells assessed as inhibition of human Shh-induced cell differentiation after 48 hrs by alkaline phosphatase reporter assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 411.93, ALogP 4.98, HBA 3, HBD 0, PSA 46.61, QED 0.53
Compound (SMILES): O=C(C[C@@H]1C/C=C/CCC(=O)O[C@H](c2ccccc2)CNC1=O)NCc1cccc(Cl)c1
InChIKey: UQVOPKWUIIYHLT-BQIDRLATSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smo in mouse C3H10T1/2 cells assessed as inhibition of human Shh-induced cell differentiation after 48 hrs by alkaline phosphatase reporter assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 454.95, ALogP 4.1, HBA 4, HBD 2, PSA 84.5, QED 0.53
Compound (SMILES): O=C(CN1C/C=C/CCC(=O)N[C@H](c2ccccc2)COC1=O)NCc1ccc(Cl)cc1
InChIKey: IADGNCNLTQZFBV-FNLFUECCSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smo in mouse C3H10T1/2 cells assessed as inhibition of human Shh-induced cell differentiation after 48 hrs by alkaline phosphatase reporter assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 455.94, ALogP 3.6, HBA 4, HBD 2, PSA 87.74, QED 0.67
Compound (SMILES): O=C(C[C@@H]1C/C=C/CCC(=O)N[C@H](C2CCCCC2)COC1=O)NCc1ccc(Cl)cc1
InChIKey: RTDDGSNRJAMSBI-BQIDRLATSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smo in mouse C3H10T1/2 cells assessed as inhibition of human Shh-induced cell differentiation after 48 hrs by alkaline phosphatase reporter assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 461, ALogP 4.31, HBA 4, HBD 2, PSA 84.5, QED 0.51
Compound (SMILES): O=C(C[C@@H]1C/C=C/CCC(=O)N[C@H](Cc2ccccc2)COC1=O)NCc1ccc(Cl)cc1
InChIKey: UKWNCRJUNWWVSK-SZQTVFEFSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smo in mouse C3H10T1/2 cells assessed as inhibition of human Shh-induced cell differentiation after 48 hrs by alkaline phosphatase reporter assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 468.98, ALogP 3.97, HBA 4, HBD 2, PSA 84.5, QED 0.5
Compound (SMILES): CCCC[C@@H]1COC(=O)[C@H](CC(=O)NCc2ccc(Cl)cc2)C/C=C/CCC(=O)N1
InChIKey: ZJNCEHKQJIBTBX-LJGXYGFNSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smo in mouse C3H10T1/2 cells assessed as inhibition of human Shh-induced cell differentiation after 48 hrs by alkaline phosphatase reporter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.96, ALogP 3.92, HBA 4, HBD 2, PSA 84.5, QED 0.5
Compound (SMILES): CC(C)[C@@H]1COC(=O)[C@H](CC(=O)NCc2ccc(Cl)cc2)C/C=C/CCC(=O)N1
InChIKey: YODBUVJRLLERQB-PABLAQFASA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smo in mouse C3H10T1/2 cells assessed as inhibition of human Shh-induced cell differentiation after 48 hrs by alkaline phosphatase reporter assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 420.94, ALogP 3.39, HBA 4, HBD 2, PSA 84.5, QED 0.56
Compound (SMILES): O=C(C[C@@H]1C/C=C/CCC(=O)N[C@H](c2ccc(F)cc2)COC1=O)NCc1ccc(Cl)cc1
InChIKey: VTIGBNHBOYANTF-ZMMOYELXSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smo in mouse C3H10T1/2 cells assessed as inhibition of human Shh-induced cell differentiation after 48 hrs by alkaline phosphatase reporter assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 472.94, ALogP 4.24, HBA 4, HBD 2, PSA 84.5, QED 0.5
Compound (SMILES): O=C(C[C@@H]1C/C=C/CCC(=O)N[C@H](c2ccc(Cl)cc2)COC1=O)NCc1ccc(Cl)cc1
InChIKey: QTLBMNJSLGONIJ-ZMMOYELXSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smo in mouse C3H10T1/2 cells assessed as inhibition of human Shh-induced cell differentiation after 48 hrs by alkaline phosphatase reporter assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 489.4, ALogP 4.76, HBA 4, HBD 2, PSA 84.5, QED 0.47
Compound (SMILES): O=C(C[C@@H]1C/C=C/CCC(=O)N[C@H](c2ccc(Cl)cn2)COC1=O)NCc1ccc(Cl)cc1
InChIKey: FYOPZVCSTLIOCA-CBPPOCRISA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smo in mouse C3H10T1/2 cells assessed as inhibition of human Shh-induced Gli1 transcriptional activity after 48 hrs by RT-PCR analysis
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 490.39, ALogP 4.15, HBA 5, HBD 2, PSA 97.39, QED 0.48
Compound (SMILES): COC(=O)c1c(Cc2ccc(C(=O)NCCO)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIKey: STNCBMGTCZRJPA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 after 30 mins by TR-FRET assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 490.94, ALogP 3.74, HBA 6, HBD 2, PSA 97.63, QED 0.38
Compound (SMILES): COC(=O)c1c(Cc2ccc(C(=O)N[C@@H]3[C@@H]4C[C@@H]5C[C@H]3C[C@@](O)(C5)C4)cc2)c(=O)c2cccnc2n1-c1ccccc1
InChIKey: CGFYLKFEYRNNFI-CJYKQNLHSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 after 30 mins by TR-FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 563.65, ALogP 4.43, HBA 7, HBD 2, PSA 110.52, QED 0.34
Compound (SMILES): COC(=O)c1c(Cc2ccc(C(=O)N[C@H](CO)C(C)(C)C)cc2)c(=O)c2cccnc2n1-c1ccccc1
InChIKey: BFEHXUOUWNWPEO-XMMPIXPASA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 after 30 mins by TR-FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 513.59, ALogP 3.9, HBA 7, HBD 2, PSA 110.52, QED 0.36
Compound (SMILES): COC(=O)c1c(Cc2ccc(C(=O)N[C@H]3[C@@H]4C[C@@H]5C[C@H]3C[C@@](O)(C5)C4)cc2)c(=O)c2cccnc2n1-c1ccccc1
InChIKey: CGFYLKFEYRNNFI-VFMLIOQFSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 after 30 mins by TR-FRET assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 563.65, ALogP 4.43, HBA 7, HBD 2, PSA 110.52, QED 0.34
Compound (SMILES): COC(=O)c1c(Cc2ccc(C(=O)NCC(C)(C)O)cc2)c(=O)c2cccnc2n1-c1ccccc1
InChIKey: HUFCSXPSQSVFBV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 after 30 mins by TR-FRET assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 485.54, ALogP 3.26, HBA 7, HBD 2, PSA 110.52, QED 0.39
Compound (SMILES): COC(=O)c1c(Cc2ccc(C(=O)N[C@H]3CC[C@H](O)CC3)cc2)c(=O)c2cccnc2n1-c1ccccc1
InChIKey: VJJLDGVIEMEYDL-AFARHQOCSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 after 30 mins by TR-FRET assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 511.58, ALogP 3.8, HBA 7, HBD 2, PSA 110.52, QED 0.38
Compound (SMILES): COC(=O)c1c(Cc2ccc(C(=O)NC(C)(C)CO)cc2)c(=O)c2cccnc2n1-c1ccccc1
InChIKey: RSKIXHXDBZJPLH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 after 30 mins by TR-FRET assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 485.54, ALogP 3.26, HBA 7, HBD 2, PSA 110.52, QED 0.39
Compound (SMILES): COC(=O)c1c(Cc2ccc(C(=O)NC3(CO)CC3)cc2)c(=O)c2cccnc2n1-c1ccccc1
InChIKey: CIOSNPUPZXNFLN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 after 30 mins by TR-FRET assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 483.52, ALogP 3.02, HBA 7, HBD 2, PSA 110.52, QED 0.39
Compound (SMILES): COC(=O)c1c(Cc2ccc(C(=O)N[C@H]3CC[C@H](O)CC3)cc2)c(=O)c2ccc(C)nc2n1-c1ccccc1
InChIKey: YQYAXQDQJIWUNX-HCGLCNNCSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 after 30 mins by TR-FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 525.61, ALogP 4.1, HBA 7, HBD 2, PSA 110.52, QED 0.37
Compound (SMILES): COC(=O)c1c(Cc2ccc(S(C)(=O)=O)cc2)c(=O)c2cccnc2n1-c1ccccc1
InChIKey: OVPBCQKZGLINME-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 after 30 mins by TR-FRET assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 448.5, ALogP 3.17, HBA 7, HBD 0, PSA 95.33, QED 0.44
Compound (SMILES): COC(=O)c1c(Cc2ccc(C(=O)N[C@@H]3[C@@H]4C[C@@H]5C[C@H]3C[C@@](N)(C5)C4)cc2)c(=O)c2cccnc2n1-c1ccccc1
InChIKey: OVPCOPWFTZDTCI-CJYKQNLHSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 after 30 mins by TR-FRET assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 562.67, ALogP 4.4, HBA 7, HBD 2, PSA 116.31, QED 0.34
Compound (SMILES): N#CCC(=O)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1
InChIKey: ANCAFXHQQGVIIU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 308.35, ALogP 1.99, HBA 5, HBD 1, PSA 90.6, QED 0.78
Compound (SMILES): O=C(c1ccccc1)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1
InChIKey: VPPOALABLHISBL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 345.41, ALogP 3.39, HBA 4, HBD 1, PSA 66.81, QED 0.61
Compound (SMILES): CC(C)CC(=O)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1
InChIKey: KVHFZWVSDBIZOB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 325.42, ALogP 3.12, HBA 4, HBD 1, PSA 66.81, QED 0.8
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1
InChIKey: YBXKHICGEVIRLH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 381.46, ALogP 2.94, HBA 5, HBD 1, PSA 83.88, QED 0.59
Compound (SMILES): CS(=O)(=O)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1
InChIKey: MEPICMOJNYFIMV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 319.39, ALogP 1.51, HBA 5, HBD 1, PSA 83.88, QED 0.78
Compound (SMILES): CCN1CCC(n2cnc3cnc4[nH]ccc4c32)CC1
InChIKey: RODKSBMXHMZTKN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 269.35, ALogP 2.57, HBA 4, HBD 1, PSA 49.74, QED 0.78
Compound (SMILES): FC(F)(F)CN1CCC(n2cnc3cnc4[nH]ccc4c32)CC1
InChIKey: FOKOEDIQNRPGOY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 323.32, ALogP 3.11, HBA 4, HBD 1, PSA 49.74, QED 0.79
Compound (SMILES): N#CCCN1CCC(n2cnc3cnc4[nH]ccc4c32)CC1
InChIKey: ACNVABWWXNLKFC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 294.36, ALogP 2.46, HBA 5, HBD 1, PSA 73.53, QED 0.8
Compound (SMILES): CN(C)CC(=O)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1
InChIKey: INHVGQWGLDRMDI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 326.4, ALogP 1.64, HBA 5, HBD 1, PSA 70.05, QED 0.79
Compound (SMILES): CN1CCC[C@@H]1C(=O)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1
InChIKey: USLJYMUSNAVLMJ-MRXNPFEDSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 352.44, ALogP 2.17, HBA 5, HBD 1, PSA 70.05, QED 0.77
Compound (SMILES): CN1CCC[C@H]1C(=O)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1
InChIKey: USLJYMUSNAVLMJ-INIZCTEOSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 352.44, ALogP 2.17, HBA 5, HBD 1, PSA 70.05, QED 0.77
Compound (SMILES): CC(C)N1CCC[C@H]1C(=O)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1
InChIKey: XDHQVHVOFHWRNB-SFHVURJKSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 380.5, ALogP 2.95, HBA 5, HBD 1, PSA 70.05, QED 0.76
Compound (SMILES): CN1CCCC[C@H]1C(=O)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1
InChIKey: RFPXHAIJTDKSBT-KRWDZBQOSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 366.47, ALogP 2.56, HBA 5, HBD 1, PSA 70.05, QED 0.76
Compound (SMILES): CC1(n2cnc3cnc4[nH]ccc4c32)CCNCC1
InChIKey: JOZYKFXMIQCMFR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 255.32, ALogP 2.01, HBA 4, HBD 2, PSA 58.53, QED 0.7
Compound (SMILES): CC1(n2cnc3cnc4[nH]ccc4c32)CCN(Cc2cncnc2)CC1
InChIKey: WGENEAJVEJTRQC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 347.43, ALogP 2.71, HBA 6, HBD 1, PSA 75.52, QED 0.62
Compound (SMILES): CC1(n2cnc3cnc4[nH]ccc4c32)CCN(S(C)(=O)=O)CC1
InChIKey: NWNODCMQDYQNDW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 333.42, ALogP 1.68, HBA 5, HBD 1, PSA 83.88, QED 0.77
Compound (SMILES): CC1(n2cnc3cnc4[nH]ccc4c32)CCN(CC(F)(F)F)CC1
InChIKey: BWPNCYRXNLKRPL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 337.35, ALogP 3.29, HBA 4, HBD 1, PSA 49.74, QED 0.78
Compound (SMILES): CC1(n2cnc3cnc4[nH]ccc4c32)CCN(CCC#N)CC1
InChIKey: VLKITAFTZBMNIF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 308.39, ALogP 2.64, HBA 5, HBD 1, PSA 73.53, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)N[C@H]1CC[C@H](n2cnc3cnc4[nH]ccc4c32)CC1
InChIKey: VBEGYGRCLFKGNY-JOCQHMNTSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 355.44, ALogP 3.92, HBA 5, HBD 2, PSA 84.83, QED 0.73
Compound (SMILES): CC(C)(C)OC(=O)N[C@H]1CC[C@@H](n2cnc3cnc4[nH]ccc4c32)CC1
InChIKey: VBEGYGRCLFKGNY-BETUJISGSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 355.44, ALogP 3.92, HBA 5, HBD 2, PSA 84.83, QED 0.73
Compound (SMILES): N[C@H]1CC[C@H](n2cnc3cnc4[nH]ccc4c32)CC1
InChIKey: YWFKBVSIOXRKIU-MGCOHNPYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 255.32, ALogP 2.35, HBA 4, HBD 2, PSA 72.52, QED 0.7
Compound (SMILES): N[C@H]1CC[C@@H](n2cnc3cnc4[nH]ccc4c32)CC1
InChIKey: YWFKBVSIOXRKIU-AOOOYVTPSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 255.32, ALogP 2.35, HBA 4, HBD 2, PSA 72.52, QED 0.7
Compound (SMILES): c1cc2c(ncc3ncn([C@H]4CC[C@H](N5CCOCC5)CC4)c32)[nH]1
InChIKey: SCIMUCMVZURYLT-HDJSIYSDSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 325.42, ALogP 2.73, HBA 5, HBD 1, PSA 58.97, QED 0.79
Compound (SMILES): c1cc2c(ncc3ncn([C@H]4CC[C@@H](N5CCOCC5)CC4)c32)[nH]1
InChIKey: SCIMUCMVZURYLT-OKILXGFUSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 325.42, ALogP 2.73, HBA 5, HBD 1, PSA 58.97, QED 0.79
Compound (SMILES): CC(C)C(=O)N[C@H]1CC[C@H](n2cnc3cnc4[nH]ccc4c32)CC1
InChIKey: FOURWUKVPBQWMJ-JOCQHMNTSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 325.42, ALogP 3.17, HBA 4, HBD 2, PSA 75.6, QED 0.78
Compound (SMILES): c1cc2c(ncc3ncn([C@H]4CC[C@H](NCC5CC5)CC4)c32)[nH]1
InChIKey: MNTLGGLAJJAYBI-HDJSIYSDSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 309.42, ALogP 3.4, HBA 4, HBD 2, PSA 58.53, QED 0.78
Compound (SMILES): N#CCCN[C@H]1CC[C@H](n2cnc3cnc4[nH]ccc4c32)CC1
InChIKey: QEPIOWJTIVDGNQ-JOCQHMNTSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 308.39, ALogP 2.9, HBA 5, HBD 2, PSA 82.32, QED 0.73
Compound (SMILES): N#Cc1cccc(CN[C@H]2CC[C@H](n3cnc4cnc5[nH]ccc5c43)CC2)c1
InChIKey: OBUGVFGHVVEZAD-IYARVYRRSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 370.46, ALogP 4.06, HBA 5, HBD 2, PSA 82.32, QED 0.57
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@H](n2cnc3cnc4[nH]ccc4c32)CC1
InChIKey: OCYXVFJMRUCGMA-XYPYZODXSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 333.42, ALogP 1.95, HBA 5, HBD 2, PSA 92.67, QED 0.77
Compound (SMILES): COC(=O)N[C@H]1CC[C@H](n2cnc3cnc4[nH]ccc4c32)CC1
InChIKey: BABQSAAUPBKRBJ-XYPYZODXSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 313.36, ALogP 2.75, HBA 5, HBD 2, PSA 84.83, QED 0.76
Compound (SMILES): COC(=O)N(C)[C@H]1CC[C@H](n2cnc3cnc4[nH]ccc4c32)CC1
InChIKey: BJZMSCPZZCANOI-HAQNSBGRSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 327.39, ALogP 3.09, HBA 5, HBD 1, PSA 76.04, QED 0.78
Compound (SMILES): COC(=O)N[C@@H]1CC[C@@H](n2cnc3cnc4[nH]ccc4c32)C1
InChIKey: BHOOARRVSBTDLY-NXEZZACHSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 299.33, ALogP 2.36, HBA 5, HBD 2, PSA 84.83, QED 0.76
Compound (SMILES): CC(C)(C)OC(=O)N[C@H]1CC[C@@H](n2cnc3cnc4[nH]ccc4c32)C1
InChIKey: GAVWHEZXKOVIQY-NWDGAFQWSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 341.42, ALogP 3.53, HBA 5, HBD 2, PSA 84.83, QED 0.75
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)CNS(=O)(=O)Cc1ccccc1
InChIKey: LCIBXVIGRUMDEF-FQEVSTJZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Tos-Gly-Pro-Arg-AMC as substrate after 600 secs by fluorimetric method
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 479, ALogP 1.53, HBA 5, HBD 3, PSA 121.6, QED 0.5
Compound (SMILES): C[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN
InChIKey: MAUGNQAVJWFOOZ-IERDGZPVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Tos-Gly-Pro-Arg-AMC as substrate after 600 secs by fluorimetric method
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 493.03, ALogP 1.91, HBA 5, HBD 3, PSA 121.6, QED 0.49
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN
InChIKey: PWCVAVZHMMVMMM-XZOQPEGZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Tos-Gly-Pro-Arg-AMC as substrate after 600 secs by fluorimetric method
Measurement: Ki = 0.798 nM (pChEMBL 9.100000381469727)
Descriptors: MW 521.08, ALogP 2.55, HBA 5, HBD 3, PSA 121.6, QED 0.44
Compound (SMILES): CC(C)C[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN
InChIKey: ZOCNINZHZQAUIH-RPWUZVMVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Tos-Gly-Pro-Arg-AMC as substrate after 600 secs by fluorimetric method
Measurement: Ki = 0.259 nM (pChEMBL 9.59000015258789)
Descriptors: MW 535.11, ALogP 2.94, HBA 5, HBD 3, PSA 121.6, QED 0.41