lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CNC(=O)COc1ccc(Br)cc1)NCc1ccc(Cl)c(Cl)c1
InChIKey: JRVGQZOVEXJARK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 446.13, ALogP 3.57, HBA 3, HBD 2, PSA 67.43, QED 0.68
Compound (SMILES): O=C(NC(C(=O)NC1CCCc2ccccc21)c1cccnc1)c1ccc(/N=N/c2ccccc2)cc1
InChIKey: GKXJSIGQOBPNQC-XAHDOWKMSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 489.58, ALogP 6.16, HBA 5, HBD 2, PSA 95.81, QED 0.3
Compound (SMILES): CCCCOc1ccc(C(=O)NCC(=O)NC2CCCc3ccccc32)cc1
InChIKey: OIEFVAVADRALOZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 380.49, ALogP 3.79, HBA 3, HBD 2, PSA 67.43, QED 0.68
Compound (SMILES): COc1cccc(OCC(=O)NCC(=O)NC2CCCc3ccccc32)c1
InChIKey: FEWKYLIQAFEHAS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 368.43, ALogP 2.38, HBA 4, HBD 2, PSA 76.66, QED 0.79
Compound (SMILES): CCCCc1ccc(C(=O)NCC(=O)NC2CCCc3ccccc32)cc1
InChIKey: KYAGDWQXJICEFO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 364.49, ALogP 3.95, HBA 2, HBD 2, PSA 58.2, QED 0.78
Compound (SMILES): COc1ccc(/C=C/C(=O)N[C@@H](COCc2ccccc2)C(=O)NC(c2ccccc2)c2ccccc2)cc1OC
InChIKey: CTTLBTOARINAOQ-JRWLLCEYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 550.66, ALogP 5.32, HBA 5, HBD 2, PSA 85.89, QED 0.22
Compound (SMILES): O=C(COc1ccc(OC(F)(F)F)cc1)NCC(=O)NC1CCCc2ccccc21
InChIKey: UKZSZOYTVQHXML-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 422.4, ALogP 3.27, HBA 4, HBD 2, PSA 76.66, QED 0.72
Compound (SMILES): CC(C)CC(NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)NC1CCCc2ccccc21
InChIKey: MKUQVFUKAUXYEW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 440.59, ALogP 5.69, HBA 2, HBD 2, PSA 58.2, QED 0.5
Compound (SMILES): CC(C)(C)c1ccc(OCC(=O)NCC(=O)NC2CCCc3ccccc32)cc1
InChIKey: CTALVCVKEYVQIJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 394.52, ALogP 3.67, HBA 3, HBD 2, PSA 67.43, QED 0.79
Compound (SMILES): O=C(COc1ccc(Cl)cc1)NCC(=O)NC1CCCc2ccccc21
InChIKey: SXQUJOOWPKBWTG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 372.85, ALogP 3.03, HBA 3, HBD 2, PSA 67.43, QED 0.82
Compound (SMILES): CCCCCOc1ccc(C(=O)N[C@@H](CC(C)C)C(=O)NC2CCCc3ccccc32)cc1
InChIKey: QTLUCZVJQWOZNL-AMVUTOCUSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 450.62, ALogP 5.59, HBA 3, HBD 2, PSA 67.43, QED 0.44
Compound (SMILES): CCCCCCOc1ccc(C(=O)NC(C)C(=O)NC2CCc3ccccc3C2)cc1
InChIKey: KESXWGDGUNIUTR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 422.57, ALogP 4.44, HBA 3, HBD 2, PSA 67.43, QED 0.56
Compound (SMILES): COc1ccc2nc(NC(=O)COC(=O)CC(NC(=O)c3ccccc3)c3ccccc3)sc2c1
InChIKey: QLOCSAUIBGQZLC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 489.55, ALogP 4.35, HBA 7, HBD 2, PSA 106.62, QED 0.34
Compound (SMILES): O=C(COc1ccc(-c2ncc(-c3ccccn3)cn2)cc1)NCc1ccc(Cl)c(Cl)c1
InChIKey: HSTQKVLSIIIGEO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 465.34, ALogP 5.21, HBA 5, HBD 1, PSA 77, QED 0.41
Compound (SMILES): CCOCCCn1c(=S)[nH]c2cc(C(=O)NCC3COc4ccccc4O3)ccc2c1=O
InChIKey: CMHKKTGCFWZUEZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 455.54, ALogP 3.06, HBA 7, HBD 2, PSA 94.58, QED 0.4
Compound (SMILES): COc1ccc2nc(NC(=O)CNC(=O)Cn3cnc4sc(C)c(C)c4c3=O)sc2c1
InChIKey: ZAGFGDPXBTWJKY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 457.54, ALogP 2.45, HBA 9, HBD 2, PSA 115.21, QED 0.46
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)CCc2cccc3ccccc23)CC1)Nc1ccccn1
InChIKey: UCTNRIVQDUOLDG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 438.55, ALogP 2.36, HBA 5, HBD 1, PSA 82.61, QED 0.61
Compound (SMILES): O=C(NCC1COc2ccccc2O1)c1ccc2c(c1)NC(=O)c1ccccc1N2
InChIKey: DEZBPNRRBAPOQD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 401.42, ALogP 3.57, HBA 5, HBD 3, PSA 88.69, QED 0.62
Compound (SMILES): COc1ccc(-c2ncnc3[nH]c4ccc(O)cc4c23)cc1
InChIKey: GOWOITLEDWNKGJ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of GST-tagged human MKK4 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 2 hrs by time-resolved fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.31, ALogP 3.49, HBA 4, HBD 2, PSA 71.03, QED 0.59
Compound (SMILES): NC(=O)c1ccc2[nH]c3ncnc(-c4ccccc4)c3c2c1
InChIKey: WSZDDGRASVGCMJ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of GST-tagged human MKK4 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 2 hrs by time-resolved fluorescence based assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 288.31, ALogP 2.88, HBA 3, HBD 2, PSA 84.66, QED 0.59
Compound (SMILES): COC(=O)c1ccc([C@H]2Nc3ccccc3[C@H]3OCCC[C@@H]23)cc1
InChIKey: WKKRFOSWBZQPAM-QXAKKESOSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22449
Assay: Agonist activity at rat HNF4alpha1 expressed in African green monkey CV1 cells incubated for 24 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 323.39, ALogP 4.11, HBA 4, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): O=C(O)Cc1ccc([C@H]2Nc3ccccc3[C@H]3OCCC[C@@H]23)cc1
InChIKey: CGEYRFXCMKOAJZ-PWIZWCRZSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22449
Assay: Agonist activity at rat HNF4alpha1 expressed in African green monkey CV1 cells incubated for 24 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 649 nM (pChEMBL 6.190000057220459)
Descriptors: MW 323.39, ALogP 3.95, HBA 3, HBD 2, PSA 58.56, QED 0.9
Compound (SMILES): Cc1cc2c(cc1C)[C@H]1OCCC[C@H]1[C@@H](c1ccc(C(=O)O)cc1)N2
InChIKey: KYQFDRSFNXFVOX-DBVUQKKJSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22449
Assay: Agonist activity at rat HNF4alpha1 expressed in African green monkey CV1 cells incubated for 24 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 1728 nM (pChEMBL 5.760000228881836)
Descriptors: MW 337.42, ALogP 4.64, HBA 3, HBD 2, PSA 58.56, QED 0.84
Compound (SMILES): O=C(O)c1ccc(C2Nc3ccc4ccccc4c3[C@H]3OCC[C@@H]23)cc1
InChIKey: QPAPROIOMJFPII-ZPWCZAOQSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22449
Assay: Agonist activity at rat HNF4alpha1 expressed in African green monkey CV1 cells incubated for 24 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 778 nM (pChEMBL 6.110000133514404)
Descriptors: MW 345.4, ALogP 4.78, HBA 3, HBD 2, PSA 58.56, QED 0.7
Compound (SMILES): O=C(O)c1ccc(C2Nc3ccc4ccccc4c3[C@H]3OCCC[C@@H]23)cc1
InChIKey: RAFIPRLCGYAEIN-HURFNXGFSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22449
Assay: Antagonist activity against rat HNF4alpha1 expressed in African green monkey CV1 cells assessed as inhibition of LGOI00695-induced receptor activation incubated for 24 hrs by firefly luciferase reporter gene assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 359.43, ALogP 5.17, HBA 3, HBD 2, PSA 58.56, QED 0.66
Compound (SMILES): CCOc1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: PLRHPDHSKZBPIH-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Displacement of [3H]9-cis-retinoic acid from RXRalpha (unknown origin) by radioligand binding assay
Measurement: Ki = 824 nM (pChEMBL 6.079999923706055)
Descriptors: MW 380.48, ALogP 5.36, HBA 3, HBD 1, PSA 63.6, QED 0.71
Compound (SMILES): Cc1cc2c(c(O)c1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: PQBXXRXDUPNHAK-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Displacement of [3H]9-cis-retinoic acid from RXRalpha (unknown origin) by radioligand binding assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.46, ALogP 4.98, HBA 3, HBD 2, PSA 74.6, QED 0.75
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)c3ccc(C(=O)O)cc3)c(OCC(F)(F)F)cc21
InChIKey: HCCZOIXYYAJXSJ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Displacement of [3H]9-cis-retinoic acid from RXRalpha (unknown origin) by radioligand binding assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 434.45, ALogP 5.91, HBA 3, HBD 1, PSA 63.6, QED 0.59
Compound (SMILES): Cc1c(C(=O)c2ccc(C(=O)O)cc2)cc2c(c1[N+](=O)[O-])C(C)(C)CCC2(C)C
InChIKey: DVNBDYVYHSNHNJ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Displacement of [3H]9-cis-retinoic acid from RXRalpha (unknown origin) by radioligand binding assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 395.46, ALogP 5.18, HBA 4, HBD 1, PSA 97.51, QED 0.44
Compound (SMILES): CC1(C)CCC(C)(C)c2c1cc(C(=O)c1ccc(C(=O)O)cc1)c(OCC(F)F)c2[N+](=O)[O-]
InChIKey: TZTZIUIOWUARPA-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Displacement of [3H]9-cis-retinoic acid from RXRalpha (unknown origin) by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 461.46, ALogP 5.52, HBA 5, HBD 1, PSA 106.74, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2c(C)c(Cc3ccc(C(=O)O)cc3)cc3c2C(C)(C)CCC3(C)C)cc1
InChIKey: WTZIWMGFWYHIQE-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Displacement of [3H]9-cis-retinoic acid from RXRalpha (unknown origin) by radioligand binding assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 505.68, ALogP 6.74, HBA 3, HBD 2, PSA 83.47, QED 0.39
Compound (SMILES): Cc1cc2c(cc1C(OCc1ccccc1F)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: UCAUDVYVWVKLSE-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Displacement of [3H]9-cis-retinoic acid from RXRalpha (unknown origin) by radioligand binding assay
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 460.59, ALogP 7.49, HBA 2, HBD 1, PSA 46.53, QED 0.41
Compound (SMILES): Cc1cc2c(cc1C(OCc1ccc(SC(F)(F)F)cc1)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: KSBADTDMSYIHGK-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Displacement of [3H]9-cis-retinoic acid from RXRalpha (unknown origin) by radioligand binding assay
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 542.66, ALogP 8.96, HBA 3, HBD 1, PSA 46.53, QED 0.3
Compound (SMILES): CCCCOC(c1ccc(C(=O)O)cc1)c1cc2c(cc1OCC)C(C)(C)CCC2(C)C
InChIKey: AVOHYTVITKNXRN-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Displacement of [3H]9-cis-retinoic acid from RXRalpha (unknown origin) by radioligand binding assay
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 438.61, ALogP 7.04, HBA 3, HBD 1, PSA 55.76, QED 0.43
Compound (SMILES): Cc1cc2c(cc1C(NCc1cccc(F)c1)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: AZSVJTKGFSDXKF-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Displacement of [3H]9-cis-retinoic acid from RXRalpha (unknown origin) by radioligand binding assay
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 459.61, ALogP 7.06, HBA 2, HBD 2, PSA 49.33, QED 0.41
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(/C(=N\Nc3ccccc3)c3ccc(C(=O)O)cc3)ccc21
InChIKey: OHCIQZINRHEJEM-JVCXMKTPSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Displacement of [3H]9-cis-retinoic acid from RXRalpha (unknown origin) by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 426.56, ALogP 6.6, HBA 3, HBD 2, PSA 61.69, QED 0.36
Compound (SMILES): CCOc1cc2c(cc1/C(=N/Nc1cc(F)ccc1F)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: FIQZCBMVKDIQIM-DNGXXSEMSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Displacement of [3H]9-cis-retinoic acid from RXRalpha (unknown origin) by radioligand binding assay
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 506.59, ALogP 7.28, HBA 4, HBD 2, PSA 70.92, QED 0.26
Compound (SMILES): Cc1ccc(C)c(N/N=C(\c2ccc(C(=O)O)cc2)c2cc3c(cc2C)C(C)(C)CCC3(C)C)c1
InChIKey: KVNVWZJCHFIGPA-PJJLUWSFSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Displacement of [3H]9-cis-retinoic acid from RXRalpha (unknown origin) by radioligand binding assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 468.64, ALogP 7.52, HBA 3, HBD 2, PSA 61.69, QED 0.3
Compound (SMILES): CCCCCCO/N=C(\c1ccc(C(=O)O)cc1)c1cc2c(cc1OCC)C(C)(C)CCC2(C)C
InChIKey: DHQJRPBCXJYOKE-TVKQRKNISA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Displacement of [3H]9-cis-retinoic acid from RXRalpha (unknown origin) by radioligand binding assay
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 479.66, ALogP 7.48, HBA 4, HBD 1, PSA 68.12, QED 0.21
Compound (SMILES): CCOc1cc2c(cc1/C(=N/OCCC(C)C)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: YDBKFMXGRBZHFV-URGPHPNLSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Displacement of [3H]9-cis-retinoic acid from RXRalpha (unknown origin) by radioligand binding assay
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 465.63, ALogP 6.95, HBA 4, HBD 1, PSA 68.12, QED 0.25
Compound (SMILES): CCOc1cc2c(cc1/C(=N/OCc1cccc(F)c1F)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: QBHLLFRRSXWSIN-CDSHQWRTSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Displacement of [3H]9-cis-retinoic acid from RXRalpha (unknown origin) by radioligand binding assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 521.6, ALogP 7.38, HBA 4, HBD 1, PSA 68.12, QED 0.25
Compound (SMILES): CCOc1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCO2
InChIKey: NYAJIFUXDUYLRS-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Displacement of [3H]9-cis-retinoic acid from RXRalpha (unknown origin) by radioligand binding assay
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 354.4, ALogP 4.07, HBA 4, HBD 1, PSA 72.83, QED 0.82
Compound (SMILES): Cc1c(C(=O)c2ccc(C(=O)O)cc2)cc2c(c1[N+](=O)[O-])OCCC2(C)C
InChIKey: FPFAOKKOOPQSOB-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Displacement of [3H]9-cis-retinoic acid from RXRalpha (unknown origin) by radioligand binding assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.37, ALogP 3.89, HBA 5, HBD 1, PSA 106.74, QED 0.5
Compound (SMILES): COc1c(C(=O)c2ccc(C(=O)O)cc2)cc2c(c1C)N(C)CCC2(C)C
InChIKey: LRGNSLYOTPKOBO-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Displacement of [3H]9-cis-retinoic acid from RXRalpha (unknown origin) by radioligand binding assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.45, ALogP 4.05, HBA 4, HBD 1, PSA 66.84, QED 0.83
Compound (SMILES): CCOc1cc2c(cc1C(=O)c1ccc(C(=O)C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: OCNUQLFGICTGRF-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Displacement of [3H]9-cis-retinoic acid from RXRalpha (unknown origin) by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 408.49, ALogP 4.93, HBA 4, HBD 1, PSA 80.67, QED 0.54
Compound (SMILES): C[C@@H]1CN(c2ccccc2)CCN1c1nc(-c2ccncn2)cc(=O)n1C
InChIKey: MXORTFNDXYFZRN-OAHLLOKOSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta using prephosphorylated-GS1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spectrometric analysis
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 362.44, ALogP 1.95, HBA 7, HBD 0, PSA 67.15, QED 0.71
Compound (SMILES): O=C(N[C@H]1CCCNC1)c1ccnc2nc(C3CC4CCC3C4)[nH]c12
InChIKey: SCSLIIMUBOKELV-WRSKWOSUSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of N-terminal GST-tagged full-length human PBK (1 to 322 residues) using FITC-labeled histone-H3 peptide substrate incubated for 1 hr by fluorescence polarization based assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 339.44, ALogP 2.34, HBA 4, HBD 3, PSA 82.7, QED 0.8
Compound (SMILES): CC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1[C@H]1[C@@H]2CN(CC(F)F)C[C@@H]21
InChIKey: YSCUDZSKNZANRD-PBKGOJFUSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of doxycycline inducible human DLK transfected in HEK293 cells assessed as JNK phosphorylation after 5.5 hrs by Hoechst-33342 staining-based assay
Measurement: IC50 = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 415.41, ALogP 4.04, HBA 5, HBD 1, PSA 59.97, QED 0.75
Compound (SMILES): CC(C)n1nc(-c2cnc3[nH]cc(C(F)(F)F)c3c2)cc1C1CCN(C2COC2)CC1
InChIKey: LROXJGZSMIOABE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of doxycycline inducible human DLK transfected in HEK293 cells assessed as JNK phosphorylation after 5.5 hrs by Hoechst-33342 staining-based assay
Measurement: IC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 433.48, ALogP 4.6, HBA 5, HBD 1, PSA 58.97, QED 0.65
Compound (SMILES): CC(C)n1nc(-c2cnc3[nH]cc(Cl)c3c2)cc1C1CCN(C2COC2)CC1
InChIKey: HQDGTLMALQFOMM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of doxycycline inducible human DLK transfected in HEK293 cells assessed as JNK phosphorylation after 5.5 hrs by Hoechst-33342 staining-based assay
Measurement: IC50 = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 399.93, ALogP 4.24, HBA 5, HBD 1, PSA 58.97, QED 0.71
Compound (SMILES): CC(C)n1nc(-c2cnc3[nH]cc(F)c3c2)cc1C1CCN(C2COC2)CC1
InChIKey: NJYKWCYJGYJRDZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 383.47, ALogP 3.72, HBA 5, HBD 1, PSA 58.97, QED 0.75
Compound (SMILES): CC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1C1CCN(C2COC2)CC1
InChIKey: TWYUPZIQFNEHLH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of doxycycline inducible human DLK transfected in HEK293 cells assessed as JNK phosphorylation after 5.5 hrs by Hoechst-33342 staining-based assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 409.46, ALogP 3.71, HBA 6, HBD 1, PSA 69.2, QED 0.83
Compound (SMILES): CC(C)n1nc(-c2cnc(N)c(Cl)c2)cc1C1CCN(C2COC2)CC1
InChIKey: NUWMYJNYJQLGCV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 375.9, ALogP 3.34, HBA 6, HBD 1, PSA 69.2, QED 0.89
Compound (SMILES): Cc1cc(-c2cc(C3CCN(C4COC4)CC3)n(C(C)C)n2)cnc1N
InChIKey: TUDQYKXHNYUTET-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Binding affinity to N-terminally GST-tagged wild type human DLK (1 to 520 residues) expressed in sf21 insect cells using N-terminally His-tagged MKK4 K131M as substrate after 60 mins in presence of ATP by TR-FRET assay
Measurement: Ki > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 355.49, ALogP 2.99, HBA 6, HBD 1, PSA 69.2, QED 0.91
Compound (SMILES): CC(=O)N1C[C@@H]2[C@H](C1)[C@H]2c1cc(-c2cnc(N)c(C(F)(F)F)c2)nn1C(C)C
InChIKey: MXPXICXYTFYLPQ-LAQFHYBYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Binding affinity to N-terminally GST-tagged wild type human DLK (1 to 520 residues) expressed in sf21 insect cells using N-terminally His-tagged MKK4 K131M as substrate after 60 mins in presence of ATP by TR-FRET assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 393.41, ALogP 3.32, HBA 5, HBD 1, PSA 77.04, QED 0.87
Compound (SMILES): COCCN1C[C@@H]2[C@H](C1)[C@H]2c1cc(-c2cnc(N)c(C(F)(F)F)c2)nn1C(C)C
InChIKey: BRXQBCVQQFZSJH-UOIKSKOESA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Binding affinity to N-terminally GST-tagged wild type human DLK (1 to 520 residues) expressed in sf21 insect cells using N-terminally His-tagged MKK4 K131M as substrate after 60 mins in presence of ATP by TR-FRET assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 409.46, ALogP 3.42, HBA 6, HBD 1, PSA 69.2, QED 0.79
Compound (SMILES): CC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1[C@H]1[C@@H]2CN(C3COC3)C[C@@H]21
InChIKey: POFXJLUVZXIDTP-UOIKSKOESA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Binding affinity to N-terminally GST-tagged wild type human DLK (1 to 520 residues) expressed in sf21 insect cells using N-terminally His-tagged MKK4 K131M as substrate after 60 mins in presence of ATP by TR-FRET assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 407.44, ALogP 3.17, HBA 6, HBD 1, PSA 69.2, QED 0.84
Compound (SMILES): CC(C)n1nc(-c2cnc(N)c(OC(F)F)c2)cc1[C@H]1[C@@H]2CN(C3COC3)C[C@@H]21
InChIKey: LJZVBZVUEOZOCT-UOIKSKOESA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of doxycycline inducible human DLK transfected in HEK293 cells assessed as JNK phosphorylation after 5.5 hrs by Hoechst-33342 staining-based assay
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 405.45, ALogP 2.75, HBA 7, HBD 1, PSA 78.43, QED 0.8
Compound (SMILES): COc1cc(-c2cc([C@H]3[C@@H]4CN(C5COC5)C[C@@H]43)n(C(C)C)n2)cnc1N
InChIKey: UJYFHUMYVUPECL-QWHZDKJVSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Binding affinity to N-terminally GST-tagged wild type human DLK (1 to 520 residues) expressed in sf21 insect cells using N-terminally His-tagged MKK4 K131M as substrate after 60 mins in presence of ATP by TR-FRET assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 369.47, ALogP 2.16, HBA 7, HBD 1, PSA 78.43, QED 0.87
Compound (SMILES): CCc1cccc(NC(=O)NCC(=O)NC2CCCc3ccccc32)c1
InChIKey: WAUMRZJWFNZHIK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 351.45, ALogP 3.56, HBA 2, HBD 3, PSA 70.23, QED 0.77
Compound (SMILES): O=C(CNC(=O)c1ccc(-c2ccccc2)cc1)NC1CCCc2ccccc21
InChIKey: WQKXOAJVNFOHNZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 384.48, ALogP 4.28, HBA 2, HBD 2, PSA 58.2, QED 0.69
Compound (SMILES): O=C(CNC(=O)c1ccc2ccccc2c1)NC1CCCc2ccccc21
InChIKey: UBIKJGRVXIINFB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 358.44, ALogP 3.76, HBA 2, HBD 2, PSA 58.2, QED 0.75
Compound (SMILES): O=C(CNC(=O)c1ccc(OC(F)(F)F)cc1)NC1CCCc2ccccc21
InChIKey: MLHQXLYJVYMVNC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 392.38, ALogP 3.51, HBA 3, HBD 2, PSA 67.43, QED 0.82
Compound (SMILES): O=C(CNC(=O)c1cnc2ccccc2c1)NC1CCCc2ccccc21
InChIKey: NUZUCUGCAZQUDH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 359.43, ALogP 3.16, HBA 3, HBD 2, PSA 71.09, QED 0.75
Compound (SMILES): O=C(CNC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC1CCCc2ccccc21
InChIKey: AJDVUAJOPCGUBY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 459.39, ALogP 5.04, HBA 2, HBD 3, PSA 70.23, QED 0.56
Compound (SMILES): O=C(CNC(=O)c1ccc(Oc2ccccc2)cc1)NC1CCCc2ccccc21
InChIKey: LYJAJWGXMOKLOA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 400.48, ALogP 4.4, HBA 3, HBD 2, PSA 67.43, QED 0.64
Compound (SMILES): O=C(CNC(=O)c1ccc(C2CCCCC2)cc1)NC1CCCc2ccccc21
InChIKey: SEJNBCOCDTVEAV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 390.53, ALogP 4.66, HBA 2, HBD 2, PSA 58.2, QED 0.78
Compound (SMILES): O=C(CNC(=O)c1ccc(OCc2ccccc2)cc1)NC1CCCc2ccccc21
InChIKey: ZBDPIQKBBUTDEH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 414.51, ALogP 4.19, HBA 3, HBD 2, PSA 67.43, QED 0.61
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)NCC(=O)NCc3ccccc3)cc2)cc1
InChIKey: RCNNLIPFFJYPCZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 372.47, ALogP 3.96, HBA 2, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)NCC(=O)NC3CCCCC3)cc2)cc1
InChIKey: QPRGQOPSXNLAJM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 364.49, ALogP 4.09, HBA 2, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)NCC(=O)NCc3ccc(Cl)c(Cl)c3)cc2)cc1
InChIKey: VCGZZPTYNHMCKW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 441.36, ALogP 5.27, HBA 2, HBD 2, PSA 58.2, QED 0.53
Compound (SMILES): O=C(CNC(=O)C(NC(=O)C(c1ccccc1)C1CCCC1)c1cccnc1)NC1CCCc2ccccc21
InChIKey: LYBZTBNWUUYLRF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 524.67, ALogP 4.52, HBA 4, HBD 3, PSA 100.19, QED 0.38
Compound (SMILES): O=C(CNC(=O)c1ccc(O)cc1)NC1CCCc2ccccc21
InChIKey: MJXKBVJFXOMGJZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 324.38, ALogP 2.32, HBA 3, HBD 3, PSA 78.43, QED 0.81
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)NCC(=O)N3Cc4ccccc4C3)cc2)cc1
InChIKey: BWRZUVCBYVNBMR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 384.48, ALogP 4.19, HBA 2, HBD 1, PSA 49.41, QED 0.72
Compound (SMILES): O=C(CNC(=O)c1ccc(N2CCOCC2)cc1)NC1CCCc2ccccc21
InChIKey: RVEYOVHMKNNIPI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 393.49, ALogP 2.45, HBA 4, HBD 2, PSA 70.67, QED 0.82
Compound (SMILES): COc1cc2cc(C(=O)NCC(=O)NC3CCCc4ccccc43)[nH]c2cc1OC
InChIKey: QSAYKRXJXDKAIM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 407.47, ALogP 3.11, HBA 4, HBD 3, PSA 92.45, QED 0.59
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)NCC(=O)N3CCc4ccccc4C3)cc2)cc1
InChIKey: VJWFSQSWMJORNI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 398.51, ALogP 4.23, HBA 2, HBD 1, PSA 49.41, QED 0.7
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)NCC(=O)N[C@H]3CCCc4ccccc43)cc2)cc1
InChIKey: VXCXQHXZHNKMDG-VWLOTQADSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 412.53, ALogP 4.84, HBA 2, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): CCOCCCNC(=O)c1ccc(C(=O)NCC2COc3ccccc3O2)cc1N
InChIKey: VNHLXADZACSARJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 413.47, ALogP 2, HBA 6, HBD 3, PSA 111.91, QED 0.43
Compound (SMILES): COc1ccc2nc(NC(=O)CNC(=O)CC(NC(=O)c3ccccc3)c3ccccc3)sc2c1
InChIKey: WYWHJSJAVWMJGU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 488.57, ALogP 3.92, HBA 6, HBD 3, PSA 109.42, QED 0.33
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)NCC(=O)Nc3nc4ccc(OC)cc4s3)cc2)cc1
InChIKey: AKJJFIZOOQTCID-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 445.54, ALogP 4.9, HBA 5, HBD 2, PSA 80.32, QED 0.42
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)NCC(=O)NCC3COc4ccccc4O3)cc2)cc1
InChIKey: HRLHOEOXKGWVMD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 430.5, ALogP 3.6, HBA 4, HBD 2, PSA 76.66, QED 0.6
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N(C)CC(=O)NC3CCCc4ccccc43)cc2)cc1
InChIKey: XDMLOFDTCUUPEM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 426.56, ALogP 5.18, HBA 2, HBD 1, PSA 49.41, QED 0.59
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)NCC(=O)Nc3cccc4ccccc34)cc2)cc1
InChIKey: PHGHAEFKZKPSIL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 408.5, ALogP 5.44, HBA 2, HBD 2, PSA 58.2, QED 0.45
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)NCC(=O)N3CCN(c4ccccc4)CC3)cc2)cc1
InChIKey: XFUJINZNXJRMMB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 427.55, ALogP 3.99, HBA 3, HBD 1, PSA 52.65, QED 0.65
Compound (SMILES): O=C(CNCc1ccc(-c2ccccc2)cc1)NC1CCCc2ccccc21
InChIKey: RQSIMUZBXFSTPV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 370.5, ALogP 4.64, HBA 2, HBD 2, PSA 41.13, QED 0.66
Compound (SMILES): O=C(CNC(=O)c1ccc(-n2ccnc2)cc1)NC1CCCc2ccccc21
InChIKey: NWRZXVYYHQMCAU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 374.44, ALogP 2.8, HBA 4, HBD 2, PSA 76.02, QED 0.72
Compound (SMILES): O=C(CNC(=O)c1ccc(-c2cnco2)cc1)NC1CCCc2ccccc21
InChIKey: RSIRXLMZUSFWLF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 375.43, ALogP 3.27, HBA 4, HBD 2, PSA 84.23, QED 0.72
Compound (SMILES): O=C(CNC(=O)NCCc1ccc(-c2ccccc2)cc1)NC1CCCc2ccccc21
InChIKey: CZLGLADNCMSCPV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 427.55, ALogP 4.39, HBA 2, HBD 3, PSA 70.23, QED 0.52
Compound (SMILES): O=C(CNC(=O)Nc1ccc(-c2ccccc2)cc1)NC1CCCc2ccccc21
InChIKey: LYTCBCVUFINGKT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 399.49, ALogP 4.67, HBA 2, HBD 3, PSA 70.23, QED 0.58
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)NCC(=O)NCc3ccccc3C)cc2)cc1
InChIKey: CHEWOUMVNNRPQL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 386.5, ALogP 4.27, HBA 2, HBD 2, PSA 58.2, QED 0.64
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)NCC(=O)NCCc3ccccc3)cc2)cc1
InChIKey: FJUMLAWHBRNWSV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 386.5, ALogP 4, HBA 2, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)NCC(=O)N[C@@H]3CCCc4ccccc43)cc2)cc1
InChIKey: VXCXQHXZHNKMDG-RUZDIDTESA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 412.53, ALogP 4.84, HBA 2, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): O=C(CNC(=O)c1ccc(N2CCCCC2)cc1)NC1CCCc2ccccc21
InChIKey: VCKRURAVBSHCHK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 391.52, ALogP 3.6, HBA 3, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)NCC(=O)NC(C)c3ccccc3)cc2)cc1
InChIKey: BVNBRKOALNETGX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 386.5, ALogP 4.52, HBA 2, HBD 2, PSA 58.2, QED 0.63
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)NCC(=O)NCc3ccccc3C(F)(F)F)cc2)cc1
InChIKey: IWFBETHWIWFHFI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human JIK kinase domain (2 to 318 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 440.47, ALogP 4.98, HBA 2, HBD 2, PSA 58.2, QED 0.54