lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(-c3ccc(C(=O)O)cc3)s2)cc1
InChIKey: UPIVZLFKYMNZDG-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Competitive inhibition of GST fused human CK2alpha expressed in Escherichia coli BL21 after 10 mins in presence of ATP
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 354.39, ALogP 3.77, HBA 5, HBD 2, PSA 88.52, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)Oc2cc(C)ccc2C(C)C)cc1
InChIKey: CCDYBYFSVMDKQZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Inhibition of rat TRPA1 expressed in HEK293 cells assessed as reduction in 100 uM allyl isothiocyanate-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 268.36, ALogP 4.65, HBA 2, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): Cc1ccc(C(C)C)c(OC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIKey: OTGLWEZBFFJBJV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Inhibition of rat TRPA1 expressed in HEK293 cells assessed as reduction in 100 uM allyl isothiocyanate-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 310.44, ALogP 5.64, HBA 2, HBD 0, PSA 26.3, QED 0.54
Compound (SMILES): Cc1ccc(C(C)C)c(OC(=O)c2ccc(-c3ccccc3)cc2)c1
InChIKey: WIZVKNOUIYOAEW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Inhibition of rat TRPA1 expressed in HEK293 cells assessed as reduction in 100 uM allyl isothiocyanate-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 330.43, ALogP 6, HBA 2, HBD 0, PSA 26.3, QED 0.43
Compound (SMILES): COc1ccc(C(=O)Oc2cc(C)ccc2C(C)C)cc1
InChIKey: BYMCYKLCFBEJPT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Inhibition of rat TRPA1 expressed in HEK293 cells assessed as reduction in 100 uM allyl isothiocyanate-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 284.36, ALogP 4.35, HBA 3, HBD 0, PSA 35.53, QED 0.62
Compound (SMILES): Cc1ccc(C(C)C)c(OC(=O)Cc2ccc(-c3ccccc3)cc2)c1
InChIKey: UVKAFUXESPFILP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Inhibition of rat TRPA1 expressed in HEK293 cells assessed as reduction in 100 uM allyl isothiocyanate-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 344.45, ALogP 5.93, HBA 2, HBD 0, PSA 26.3, QED 0.42
Compound (SMILES): Cc1ccc(C(C)C)c(C(=O)Oc2ccc(C(C)(C)C)cc2)c1
InChIKey: WAZLTPIODCGRTJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Inhibition of rat TRPA1 expressed in HEK293 cells assessed as reduction in 100 uM allyl isothiocyanate-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.44, ALogP 5.64, HBA 2, HBD 0, PSA 26.3, QED 0.54
Compound (SMILES): Cc1ccc(C(C)C)c(C(=O)Oc2ccc(-c3ccccc3)cc2)c1
InChIKey: YMDHPGJFGIJMTH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Inhibition of rat TRPA1 expressed in HEK293 cells assessed as reduction in 100 uM allyl isothiocyanate-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 330.43, ALogP 6, HBA 2, HBD 0, PSA 26.3, QED 0.43
Compound (SMILES): Cc1ccc(C(C)C)c(C(=O)Oc2ccc(Cl)cc2)c1
InChIKey: HOUNKQLDMFHDAI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Inhibition of rat TRPA1 expressed in HEK293 cells assessed as reduction in 100 uM allyl isothiocyanate-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 288.77, ALogP 4.99, HBA 2, HBD 0, PSA 26.3, QED 0.59
Compound (SMILES): COc1ccc(OC(=O)c2cc(C)ccc2C(C)C)cc1
InChIKey: CDHHQZKSDNDLKY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Inhibition of rat TRPA1 expressed in HEK293 cells assessed as reduction in 100 uM allyl isothiocyanate-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 284.36, ALogP 4.35, HBA 3, HBD 0, PSA 35.53, QED 0.62
Compound (SMILES): Cc1ccc(C(C)C)c(C(=O)Nc2ccc(C(C)(C)C)cc2)c1
InChIKey: YNRVLEWFYBKYND-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Activation of rat TRPM8 expressed in HEK293 cells assessed as stimulation of intracellular Ca2+ levels
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 309.45, ALogP 5.67, HBA 1, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): Cc1ccc(C(C)C)c(C(=O)Nc2ccc(C(F)(F)F)cc2)c1
InChIKey: XBLDZBGXKHILRM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Activation of rat TRPM8 expressed in HEK293 cells assessed as stimulation of intracellular Ca2+ levels
Measurement: EC50 = 45800 nM (pChEMBL 4.340000152587891)
Descriptors: MW 321.34, ALogP 5.39, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): Cc1ccc(C(C)C)c(C(=O)Nc2ccc(-c3ccccc3)cc2)c1
InChIKey: AMRILNBNWHWGEX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Inhibition of rat TRPA1 expressed in HEK293 cells assessed as reduction in 100 uM allyl isothiocyanate-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 329.44, ALogP 6.04, HBA 1, HBD 1, PSA 29.1, QED 0.62
Compound (SMILES): Cc1ccc(C(C)C)c(C(=O)Nc2ccc(Cl)cc2)c1
InChIKey: IKKLNZUWXBOJSQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Activation of rat TRPM8 expressed in HEK293 cells assessed as stimulation of intracellular Ca2+ levels
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 287.79, ALogP 5.02, HBA 1, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): COc1ccc(NC(=O)c2cc(C)ccc2C(C)C)cc1
InChIKey: MBOVOFKXQJOBFR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Activation of rat TRPM8 expressed in HEK293 cells assessed as stimulation of intracellular Ca2+ levels
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 283.37, ALogP 4.38, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): Cc1ccc(C(C)C)c(C(=O)NCCc2ccccc2)c1
InChIKey: DWLZUEABXCINMW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Activation of rat TRPM8 expressed in HEK293 cells assessed as stimulation of intracellular Ca2+ levels
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 281.4, ALogP 4.09, HBA 1, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): Cc1ccc(C(C)C)c(C(=O)NCCc2c[nH]c3ccc(OCc4ccccc4)cc23)c1
InChIKey: HEOJQNBCCBBALV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Inhibition of rat TRPA1 expressed in HEK293 cells assessed as reduction in 100 uM allyl isothiocyanate-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 70200 nM (pChEMBL 4.150000095367432)
Descriptors: MW 426.56, ALogP 6.15, HBA 2, HBD 2, PSA 54.12, QED 0.35
Compound (SMILES): Cc1ccc(C(C)C)c(NC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIKey: AIIGOAAEZWEFDE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Activation of rat TRPM8 expressed in HEK293 cells assessed as stimulation of intracellular Ca2+ levels
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 309.45, ALogP 5.67, HBA 1, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): Cc1ccc(C(C)C)c(NC(=O)c2ccc(-c3ccccc3)cc2)c1
InChIKey: BZBMRBZWKDGVMC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Inhibition of rat TRPA1 expressed in HEK293 cells assessed as reduction in 100 uM allyl isothiocyanate-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 329.44, ALogP 6.04, HBA 1, HBD 1, PSA 29.1, QED 0.62
Compound (SMILES): COc1ccc(C(=O)Nc2cc(C)ccc2C(C)C)cc1
InChIKey: KNDUUHNLSWMSMN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Activation of rat TRPM8 expressed in HEK293 cells assessed as stimulation of intracellular Ca2+ levels
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 283.37, ALogP 4.38, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): Cc1ccc(C(C)C)c(NC(=O)Cc2ccc(-c3ccccc3)cc2)c1
InChIKey: AZARWECNNYYDFC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Inhibition of rat TRPA1 expressed in HEK293 cells assessed as reduction in 100 uM allyl isothiocyanate-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 343.47, ALogP 5.97, HBA 1, HBD 1, PSA 29.1, QED 0.61
Compound (SMILES): Cc1ccc(C(C)C)c(NC(=O)Cc2cccc(I)c2)c1
InChIKey: NKWTYBZULRBRMJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Inhibition of rat TRPA1 expressed in HEK293 cells assessed as reduction in 100 uM allyl isothiocyanate-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 43200 nM (pChEMBL 4.369999885559082)
Descriptors: MW 393.27, ALogP 4.9, HBA 1, HBD 1, PSA 29.1, QED 0.74
Compound (SMILES): Cc1ccc(C(C)C)c(NC(=O)CCCCCCCc2ccccc2)c1
InChIKey: ZIJWWPDYSCPZJK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Inhibition of rat TRPA1 expressed in HEK293 cells assessed as reduction in 100 uM allyl isothiocyanate-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 351.53, ALogP 6.64, HBA 1, HBD 1, PSA 29.1, QED 0.48
Compound (SMILES): Cc1ccc(C(C)C)c(NC(=O)Oc2ccc(C(C)(C)C)cc2)c1
InChIKey: NIOHQJNSDDFDMZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Inhibition of rat TRPA1 expressed in HEK293 cells assessed as reduction in 100 uM allyl isothiocyanate-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 325.45, ALogP 6.03, HBA 2, HBD 1, PSA 38.33, QED 0.75
Compound (SMILES): Cc1ccc(C(C)C)c(NC(=O)Oc2ccc(C(F)(F)F)cc2)c1
InChIKey: XUHFEFZADOSUTQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Inhibition of rat TRPA1 expressed in HEK293 cells assessed as reduction in 100 uM allyl isothiocyanate-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 337.34, ALogP 5.75, HBA 2, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): Cc1ccc(C(C)C)c(NC(=O)Oc2cccc(-c3ccccc3)c2)c1
InChIKey: QSXJGKLIFCEOSQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Inhibition of rat TRPA1 expressed in HEK293 cells assessed as reduction in 100 uM allyl isothiocyanate-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 345.44, ALogP 6.4, HBA 2, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): Cc1ccc(C(C)C)c(NC(=O)Oc2ccc(-c3ccccc3)cc2)c1
InChIKey: PMSONNCQMRASIR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Inhibition of rat TRPA1 expressed in HEK293 cells assessed as reduction in 100 uM allyl isothiocyanate-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 345.44, ALogP 6.4, HBA 2, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): COc1ccc(OC(=O)Nc2cc(C)ccc2C(C)C)cc1
InChIKey: ANFIMJMLNDNCFP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Inhibition of rat TRPA1 expressed in HEK293 cells assessed as reduction in 100 uM allyl isothiocyanate-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 299.37, ALogP 4.74, HBA 3, HBD 1, PSA 47.56, QED 0.89
Compound (SMILES): Cc1ccc(C(C)C)c(OC(=O)Nc2ccc(C(C)(C)C)cc2)c1
InChIKey: ZAXOAIRBEHYNES-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Inhibition of rat TRPA1 expressed in HEK293 cells assessed as reduction in 100 uM allyl isothiocyanate-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 325.45, ALogP 6.03, HBA 2, HBD 1, PSA 38.33, QED 0.75
Compound (SMILES): Cc1ccc(C(C)C)c(OC(=O)Nc2ccc(-c3ccccc3)cc2)c1
InChIKey: YCZHIKCBXULRPP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Inhibition of rat TRPA1 expressed in HEK293 cells assessed as reduction in 100 uM allyl isothiocyanate-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 345.44, ALogP 6.4, HBA 2, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): Cc1ccc(C(C)C)c(NC(=O)Nc2ccc(C(C)(C)C)cc2)c1
InChIKey: IHZKFMXHCWNESS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Inhibition of rat TRPA1 expressed in HEK293 cells assessed as reduction in 100 uM allyl isothiocyanate-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.47, ALogP 6.06, HBA 1, HBD 2, PSA 41.13, QED 0.71
Compound (SMILES): Cc1ccc(C(C)C)c(NC(=O)Nc2ccc(-c3ccccc3)cc2)c1
InChIKey: ZQLWJUGZXBQKRM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Inhibition of rat TRPA1 expressed in HEK293 cells assessed as reduction in 100 uM allyl isothiocyanate-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 27900 nM (pChEMBL 4.550000190734863)
Descriptors: MW 344.46, ALogP 6.43, HBA 1, HBD 2, PSA 41.13, QED 0.56
Compound (SMILES): COc1ccc(NC(=O)Nc2cc(C)ccc2C(C)C)cc1
InChIKey: CIGZCXNRVUGTBD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Inhibition of rat TRPA1 expressed in HEK293 cells assessed as reduction in 100 uM allyl isothiocyanate-stimulated increase in intracellular Ca2+ levels
Measurement: IC50 = 34400 nM (pChEMBL 4.460000038146973)
Descriptors: MW 298.39, ALogP 4.77, HBA 2, HBD 2, PSA 50.36, QED 0.85
Compound (SMILES): O=C(NOCCO)c1ccc2[nH]ncc2c1Nc1ccc(I)cc1F
InChIKey: YMRXJLXWVAGVBT-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1-mediated ERK1 phosphorylation in human A375 cells after 2 hrs by immunoblotting method
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 456.22, ALogP 2.7, HBA 5, HBD 4, PSA 99.27, QED 0.26
Compound (SMILES): O=C(NOC[C@H](O)CO)c1oc2ccncc2c1Nc1ccc(I)cc1F
InChIKey: MOKOPMFVODBALH-SNVBAGLBSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1-mediated ERK1 phosphorylation in human A375 cells after 2 hrs by immunoblotting method
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 487.23, ALogP 2.33, HBA 7, HBD 4, PSA 116.85, QED 0.3
Compound (SMILES): C[C@H](O)CONC(=O)c1oc2c(F)cncc2c1Nc1ccc(I)cc1F
InChIKey: ZEZHPEIEEFTILY-QMMMGPOBSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1-mediated ERK1 phosphorylation in human A375 cells after 2 hrs by immunoblotting method
Measurement: EC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 489.22, ALogP 3.5, HBA 6, HBD 3, PSA 96.62, QED 0.36
Compound (SMILES): O=C(NOCCO)c1ccc2[nH]ncc2c1Nc1ccc(Br)cc1F
InChIKey: IJAVJYYBFRTIAU-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1-mediated ERK1 phosphorylation in human A375 cells after 2 hrs by immunoblotting method
Measurement: EC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 409.21, ALogP 2.86, HBA 5, HBD 4, PSA 99.27, QED 0.37
Compound (SMILES): O=C(NOC[C@H](O)CO)c1ccc2[nH]ncc2c1Nc1ccc(I)cc1F
InChIKey: GSFYVLMDLFXESB-SNVBAGLBSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1-mediated ERK1 phosphorylation in human A375 cells after 2 hrs by immunoblotting method
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 486.24, ALogP 2.06, HBA 6, HBD 5, PSA 119.5, QED 0.26
Compound (SMILES): O=C(NOCC1CC1)c1ccc2[nH]ncc2c1Nc1ccc(I)cc1F
InChIKey: DDHMFHZVMCWHNC-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1-mediated ERK1 phosphorylation in human A375 cells after 2 hrs by immunoblotting method
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 466.25, ALogP 4.12, HBA 4, HBD 3, PSA 79.04, QED 0.38
Compound (SMILES): CCONC(=O)c1ccc2[nH]ncc2c1Nc1ccc(I)cc1F
InChIKey: BEYHNMFRDWRJGB-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1-mediated ERK1 phosphorylation in human A375 cells after 2 hrs by immunoblotting method
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 440.22, ALogP 3.73, HBA 4, HBD 3, PSA 79.04, QED 0.42
Compound (SMILES): CC(C)c1noc(N2CCN(c3ncc(OCc4ccncc4C#N)cn3)[C@H](C)C2)n1
InChIKey: FZVZKIUKIXHKNV-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 420.48, ALogP 2.54, HBA 10, HBD 0, PSA 117.09, QED 0.59
Compound (SMILES): C[C@@H]1CN(c2nc(C(F)(F)F)no2)CCN1c1ncc(OCc2ccncc2C#N)cn1
InChIKey: JVGLCNLAIQFPNA-GFCCVEGCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 446.39, ALogP 2.44, HBA 10, HBD 0, PSA 117.09, QED 0.58
Compound (SMILES): CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@]4(O)C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3[C@H](O)C[C@]12C
InChIKey: LRJUYAVTHIEHAI-LHBNDURVSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Nezara viridula
UniProt: E5L6Y1
Assay: Displacement of [3H]PonA from recombinant Nezara viridula EcR10
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 496.64, ALogP 0.82, HBA 8, HBD 7, PSA 158.68, QED 0.29
Compound (SMILES): CCN1CCC(Nc2ccc3c(c2)C(=C(c2cccc(F)c2)c2nc(C)c[nH]2)C(=O)N3)CC1
InChIKey: DMQYDVBIPXAAJA-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of N-terminal GST-tagged PDGFRalpha after 2 hrs by luciferase-luciferin coupled chemiluminescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 445.54, ALogP 4.66, HBA 4, HBD 3, PSA 73.05, QED 0.5
Compound (SMILES): CCN1CCC(Nc2ccc3c(c2)C(=C(c2cc(F)cc(F)c2)c2nc(C)c[nH]2)C(=O)N3)CC1
InChIKey: JEUQHZZAJFLFGO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of N-terminal GST-tagged PDGFRalpha after 2 hrs by luciferase-luciferin coupled chemiluminescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 463.53, ALogP 4.8, HBA 4, HBD 3, PSA 73.05, QED 0.48
Compound (SMILES): CCN1CCC(Nc2ccc3c(c2)C(=C(c2nc(C)c[nH]2)c2ccccc2F)C(=O)N3)CC1
InChIKey: IQCIFDSCWKQXJA-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of N-terminal GST-tagged PDGFRalpha after 2 hrs by luciferase-luciferin coupled chemiluminescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 445.54, ALogP 4.66, HBA 4, HBD 3, PSA 73.05, QED 0.5
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1nc2ccccc2[nH]1
InChIKey: AHRIOYHVOCUSHL-LUAWRHEFSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST-tagged KDR after 4 hrs by luciferase-luciferin coupled chemiluminescence assay
Measurement: IC50 > 4880 nM (pChEMBL 5.311999797821045)
Descriptors: MW 261.28, ALogP 3.06, HBA 2, HBD 2, PSA 57.78, QED 0.66
Compound (SMILES): O=C(O)Cc1cc(Br)c(N(Cc2ccc(Oc3ccccc3)cc2)Cc2cc(F)cc(F)c2)c(Br)c1
InChIKey: LHQBVGUGVONUIH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Antagonist activity at glucocorticoid receptor in rat hepatocytes assessed as inhibition of dexamethasone-induced trypsine aminotransferase expression incubated for 30 mins prior to dexamethasone-induction measured after 4 hrs by reporter gene assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 617.28, ALogP 8.12, HBA 3, HBD 1, PSA 49.77, QED 0.21
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(Oc2ccc(F)c(OCC(=O)O)c2)cc1)Cc1cc(F)cc(F)c1
InChIKey: SUMDKKPJNURZEW-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Antagonist activity at glucocorticoid receptor in rat hepatocytes assessed as inhibition of dexamethasone-induced trypsine aminotransferase expression incubated for 30 mins prior to dexamethasone-induction measured after 4 hrs by reporter gene assay
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 600.62, ALogP 6.25, HBA 6, HBD 2, PSA 105.17, QED 0.2
Compound (SMILES): COc1cc(C(=O)c2cccc(C)c2)c(Oc2c(Br)cc(CC(=O)O)cc2Br)cc1C(C)C
InChIKey: TZASJPUDKFUECT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Antagonist activity at glucocorticoid receptor in rat hepatocytes assessed as inhibition of dexamethasone-induced trypsine aminotransferase expression incubated for 30 mins prior to dexamethasone-induction measured after 4 hrs by reporter gene assay
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 576.28, ALogP 7.3, HBA 4, HBD 1, PSA 72.83, QED 0.29
Compound (SMILES): O=C(O)Cc1cc(Br)c(N(Cc2ccc(Oc3ccccc3F)cc2)Cc2cc(F)cc(F)c2)c(Br)c1
InChIKey: WXJHEWKNBMAKMT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Antagonist activity at glucocorticoid receptor in rat hepatocytes assessed as inhibition of dexamethasone-induced trypsine aminotransferase expression incubated for 30 mins prior to dexamethasone-induction measured after 4 hrs by reporter gene assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 635.27, ALogP 8.26, HBA 3, HBD 1, PSA 49.77, QED 0.2
Compound (SMILES): O=C(O)Cc1cc(Br)c(N(Cc2ccc(Oc3ccc(F)cc3F)cc2)Cc2cc(F)cc(F)c2)c(Br)c1
InChIKey: NFDVKFWBLCAWOT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Antagonist activity at glucocorticoid receptor in rat hepatocytes assessed as inhibition of dexamethasone-induced trypsine aminotransferase expression incubated for 30 mins prior to dexamethasone-induction measured after 4 hrs by reporter gene assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 653.26, ALogP 8.39, HBA 3, HBD 1, PSA 49.77, QED 0.18
Compound (SMILES): O=C(O)Cc1cc(Br)c(N(Cc2ccc(Oc3ccccc3Cl)cc2)Cc2cc(F)cc(F)c2)c(Br)c1
InChIKey: CSRDNSVIWWKGCY-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Antagonist activity at glucocorticoid receptor in rat hepatocytes assessed as inhibition of dexamethasone-induced trypsine aminotransferase expression incubated for 30 mins prior to dexamethasone-induction measured after 4 hrs by reporter gene assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 651.73, ALogP 8.77, HBA 3, HBD 1, PSA 49.77, QED 0.2
Compound (SMILES): O=C(O)Cc1cc(Br)c(N(Cc2ccc(Oc3ccc(Cl)cc3Cl)cc2)Cc2cc(F)cc(F)c2)c(Br)c1
InChIKey: JVGQJSSWOAJQSX-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Antagonist activity at glucocorticoid receptor in rat hepatocytes assessed as inhibition of dexamethasone-induced trypsine aminotransferase expression incubated for 30 mins prior to dexamethasone-induction measured after 4 hrs by reporter gene assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 686.17, ALogP 9.42, HBA 3, HBD 1, PSA 49.77, QED 0.19
Compound (SMILES): O=C(O)Cc1cc(Br)c(N(Cc2ccc(Oc3ccccc3Br)cc2)Cc2cc(F)cc(F)c2)c(Br)c1
InChIKey: AITQEDQOJHUDMT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Antagonist activity at glucocorticoid receptor in rat hepatocytes assessed as inhibition of dexamethasone-induced trypsine aminotransferase expression incubated for 30 mins prior to dexamethasone-induction measured after 4 hrs by reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 696.18, ALogP 8.88, HBA 3, HBD 1, PSA 49.77, QED 0.19
Compound (SMILES): O=C(O)Cc1cc(Br)c(N(Cc2ccc(Oc3ccc(Br)cc3Br)cc2)Cc2cc(F)cc(F)c2)c(Br)c1
InChIKey: CXRVSFFCWFXFCM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Antagonist activity at glucocorticoid receptor in rat hepatocytes assessed as inhibition of dexamethasone-induced trypsine aminotransferase expression incubated for 30 mins prior to dexamethasone-induction measured after 4 hrs by reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 775.08, ALogP 9.64, HBA 3, HBD 1, PSA 49.77, QED 0.18
Compound (SMILES): O=C(O)Cc1cc(Br)c(N(Cc2ccc(Oc3ccccc3C(F)(F)F)cc2)Cc2cc(F)cc(F)c2)c(Br)c1
InChIKey: INBJWXVAOUPPNY-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Antagonist activity at glucocorticoid receptor in rat hepatocytes assessed as inhibition of dexamethasone-induced trypsine aminotransferase expression incubated for 30 mins prior to dexamethasone-induction measured after 4 hrs by reporter gene assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 685.28, ALogP 9.13, HBA 3, HBD 1, PSA 49.77, QED 0.18
Compound (SMILES): O=C(O)Cc1cc(Br)c(N(Cc2ccc(Oc3ccc(C(F)(F)F)cc3C(F)(F)F)cc2)Cc2cc(F)cc(F)c2)c(Br)c1
InChIKey: YBJAQXUJBIZTGQ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Antagonist activity at glucocorticoid receptor in rat hepatocytes assessed as inhibition of dexamethasone-induced trypsine aminotransferase expression incubated for 30 mins prior to dexamethasone-induction measured after 4 hrs by reporter gene assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 753.28, ALogP 10.15, HBA 3, HBD 1, PSA 49.77, QED 0.17
Compound (SMILES): CC(C)(C)n1nc(-c2ccccc2)c2c(N)ncnc21
InChIKey: MVIHEGXCXLFEMC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 267.34, ALogP 2.83, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): CC(C)Oc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2c1
InChIKey: KDDHBEBXEUYFNL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.53, ALogP 4.02, HBA 7, HBD 2, PSA 90.88, QED 0.51
Compound (SMILES): CC(C)n1nc(-c2ccc3cc(OCc4ccccc4)ccc3c2)c2c(N)ncnc21
InChIKey: LPHRWFLVTLSQRC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a luminescent kinase assay which measures ATP depletion in the presence of the Syntide 2 peptide substrate (KinaseGlo). (U.S. Provisional Patent Application No. 61/299,286, and reference 9) Similar to TgCDPK1, exogenous calcium was necessary for CpCDPK1 to possess maximum catalytic activity (data not shown). Notably, both kinases were tested at the same ATP concentration which allows direct comparison of inhibitor potencies due to these enzymes possessing similar Kms for this cofactor. (20)Encouraged by the similar potency of inhibitor 3 against TgCDPK1 (IC50=150±20 nM) and CpCDPK1 (IC50=130±40 nM), pyrazolopyrimidine analogues that contain a naphthylmethylene group at the 3-position and various alkyl substituents at the 1-position were tested for their ability to inhibit both kinases.
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 409.49, ALogP 5.39, HBA 6, HBD 1, PSA 78.85, QED 0.42
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC4CCN(C)CC4)c4ncnc(N)c34)ccc2c1
InChIKey: KONPIFGGWNMOKY-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IBS5
Assay: Inhibition of Plasmodium falciparum CDPK4 using syntide-2 as substrate by luminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 416.53, ALogP 3.97, HBA 7, HBD 1, PSA 82.09, QED 0.53
Compound (SMILES): CN(C)C[C@H]1COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: OANBYDFPBWKVGI-SFHVURJKSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from recombinant human muscarinic M4 receptor expressed in CHOK1 cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 2.344 nM (pChEMBL 8.630000114440918)
Descriptors: MW 297.4, ALogP 2.91, HBA 3, HBD 0, PSA 21.7, QED 0.87
Compound (SMILES): CN(C)C[C@@H]1COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: OANBYDFPBWKVGI-GOSISDBHSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from recombinant human muscarinic M4 receptor expressed in CHOK1 cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 297.4, ALogP 2.91, HBA 3, HBD 0, PSA 21.7, QED 0.87
Compound (SMILES): CC(C)n1nc(-c2cc3ccccc3[nH]2)c2c(N)ncnc21
InChIKey: SQZDJBNTERGDSI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Time-Resolved Fluorescence Transfer (FRET) Assay: RET and KDR: Kinase activity was detected using CisBio HTRF kinEASE kit based on time-resolved fluorescence transfer (FRET). The assay was performed in 384-well white plates (Corning #3574) in a reaction volume of 10 μL containing 1× CisBio enzymatic buffer supplemented with a final concentration of 5 mM MgCl2, 1 mM DTT, 10 nM SEB and 0.01% Triton X100 for RET. The same buffer was used for the KDR biochemical assay with the addition of 2 mM MnCl2.Inhibitors were pre-incubated in the plate for 15 mins with 5 μL kinase and assay buffer at the following concentrations; 13 pM RET (Carna Biosciences; 08-159) and 150 pM KDR (Millipore; 14-630). The reaction was initiated by the addition of 5 μL ATP and substrate at 2× final reaction concentrations. For RET, this was 18 pM and 2 μM; for KDR, this was 16 μM and 1 μM, respectively. Reactions were performed at ATP Km for each target. The assay was allowed to proceed at room temperature for 20 mins before terminating with the addition of 10 μL HTRF detection buffer containing EDTA supplemented with TK-antibody labelled with Eu3+-Cryptate (1:100 dilution) and streptavidin-XL665 (128 nM). Following incubation at room temperature for 1 hour, FRET signal was measured using the Pherastar FS Microplate Reader.
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 292.35, ALogP 3.14, HBA 5, HBD 2, PSA 85.41, QED 0.59
Compound (SMILES): CC(C)Oc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1
InChIKey: LTZAOEYIDIFFHJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 361.45, ALogP 4.6, HBA 6, HBD 1, PSA 78.85, QED 0.57
Compound (SMILES): CCCCOc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2c1
InChIKey: XHRZOMIMLIVCLD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.56, ALogP 4.41, HBA 7, HBD 2, PSA 90.88, QED 0.42
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3cc(OCc4ccccc4)ccc3c1)nn2CC1CCNCC1
InChIKey: RUMXSJCIUQZQHF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 = 1613 nM (pChEMBL 5.789999961853027)
Descriptors: MW 464.57, ALogP 4.81, HBA 7, HBD 2, PSA 90.88, QED 0.37
Compound (SMILES): CCCOc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1
InChIKey: NVFPMSWRLJYMJE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 361.45, ALogP 4.6, HBA 6, HBD 1, PSA 78.85, QED 0.56
Compound (SMILES): C=CCOc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2c1
InChIKey: LQRGSXMDDSWGQL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.51, ALogP 3.79, HBA 7, HBD 2, PSA 90.88, QED 0.47
Compound (SMILES): CCCOc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2c1
InChIKey: MKWIGRVAGAAHEM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.53, ALogP 4.02, HBA 7, HBD 2, PSA 90.88, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)N(C)C(=O)C2(c2ccccc2)c2ccccc2)CC1
InChIKey: WDBLAZNCHMHPRY-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase (unknown origin)
Measurement: IC50 = 7360 nM (pChEMBL 5.130000114440918)
Descriptors: MW 512.65, ALogP 4.44, HBA 5, HBD 0, PSA 56.33, QED 0.31
Compound (SMILES): C[C@H](NCCc1ccc(OCC(=O)O)c(Cl)c1)[C@@H](O)c1ccc(O)cc1
InChIKey: YNCNZXJRRRALAJ-HXPMCKFVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Concentration required to effect a 50% relaxation of ferret detrusor basal tone
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 379.84, ALogP 2.76, HBA 5, HBD 4, PSA 99.02, QED 0.53
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: WASLGBPOQJKRMS-TVYDAONASA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity towards cloned human somatostatin 4 (hsst) receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1192.48
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2cccc(-c3ccccc3)c2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: DGLMJIBFGDUGAB-AMAQRKRHSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity towards cloned human somatostatin 4 (hsst) receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1203.51
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc3ccccc3c2)CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC1=O
InChIKey: PUDHBTGHUJUUFI-MRVGVATPSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding affinity towards cloned human somatostatin 5 (hsst) receptor
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 1096.35
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(F)cc2)C[C@H]2CC[C@H]1N2C
InChIKey: QUSLQENMLDRCTO-TUVASFSCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Ability to inhibit [3H]citalopram binding to serotonin transporter in cynomolgus monkey striatum
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 277.34, ALogP 2.57, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): C[C@]12Cc3c[nH]nc3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIKey: LKAJKIOFIWVMDJ-IYRCEVNGSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: DRUGMATRIX: CYP450, 2C9 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin)
Measurement: IC50 = 1127.6 nM (pChEMBL 5.949999809265137)
Descriptors: MW 328.5, ALogP 4.12, HBA 2, HBD 2, PSA 48.91, QED 0.75
Compound (SMILES): CNC(=O)c1cc(COc2nnc(Nc3ccc(Cl)cc3)c3ccoc23)ccn1
InChIKey: QFCXANHHBCGMAS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 409.83, ALogP 3.95, HBA 7, HBD 2, PSA 102.17, QED 0.5
Compound (SMILES): COC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: GDFVYUDIAQQDTA-CHWSQXEVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to displace [3H]WIN-35428 binding to dopamine transporter from rat striatal membranes
Measurement: IC50 = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 267.76, ALogP 2.55, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): C[C@@H](NCCc1ccc(OCC(=O)O)c(Cl)c1)[C@H](O)c1ccc(O)cc1
InChIKey: YNCNZXJRRRALAJ-BLVKFPJESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Concentration required to effect a 50% relaxation of ferret detrusor basal tone
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 379.84, ALogP 2.76, HBA 5, HBD 4, PSA 99.02, QED 0.53
Compound (SMILES): C=CC1CN2CCC1C[C@@H]2[C@@H](O)c1ccnc2ccccc12
InChIKey: KMPWYEUPVWOPIM-AREIWFIDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of 1'-hydroxybufuralol formation by human liver microsomes
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 294.4, ALogP 3.16, HBA 3, HBD 1, PSA 36.36, QED 0.88
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC1=O
InChIKey: PUDHBTGHUJUUFI-HUZRFOFRSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity towards cloned human somatostatin 4 (hsst) receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1096.35
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: YWRDIVXHYHFOLT-UHFFFAOYSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin activated human F13a by fluorescent transamidation assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 280.35, ALogP 1.6, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): C=CC(=O)Nc1cccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)c1
InChIKey: IHBGOWJVCCERSM-UHFFFAOYSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin activated human F13a by fluorescent transamidation assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 429.5, ALogP 2.45, HBA 5, HBD 1, PSA 96.02, QED 0.71
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCC3)CC2)cc1
InChIKey: WAZOFYYWAQHTQZ-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human TG2 in HEK cells by fluorescent transamidation assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 391.49, ALogP 1.83, HBA 4, HBD 1, PSA 86.79, QED 0.78
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)cc1N(C)CC(C)C
InChIKey: CSMJWKNGNLAKHN-UHFFFAOYSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin activated human F13a by fluorescent transamidation assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 514.65, ALogP 3.55, HBA 6, HBD 1, PSA 99.26, QED 0.51
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)cc1F
InChIKey: HRHWWFULDGQDHN-UHFFFAOYSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin activated human F13a by fluorescent transamidation assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 447.49, ALogP 2.59, HBA 5, HBD 1, PSA 96.02, QED 0.69
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c(OC)c1
InChIKey: LVSBTXSROYNVFU-UHFFFAOYSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin activated human F13a by fluorescent transamidation assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 425.51, ALogP 2.06, HBA 6, HBD 1, PSA 105.25, QED 0.72
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1
InChIKey: YPMNAVIECMCAFC-UHFFFAOYSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin activated human F13a by fluorescent transamidation assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 409.51, ALogP 2.36, HBA 5, HBD 1, PSA 96.02, QED 0.77
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)c(C(F)(F)F)c1
InChIKey: KDSOLMQUXOVVMH-UHFFFAOYSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin activated human F13a by fluorescent transamidation assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 497.5, ALogP 3.47, HBA 5, HBD 1, PSA 96.02, QED 0.62
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3cccc(F)c3F)CC2)cc1
InChIKey: CDKQBMPFADMQPE-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human TG2 in HEK cells by fluorescent transamidation assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 465.48, ALogP 2.73, HBA 5, HBD 1, PSA 96.02, QED 0.66
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3cc(F)cc(F)c3)CC2)cc1
InChIKey: IDVFAXVNLAAPBC-UHFFFAOYSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin activated human F13a by fluorescent transamidation assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 465.48, ALogP 2.73, HBA 5, HBD 1, PSA 96.02, QED 0.66
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3Cl)CC2)cc1
InChIKey: DILRPFMIKQIFPZ-UHFFFAOYSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin activated human F13a by fluorescent transamidation assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 463.94, ALogP 3.11, HBA 5, HBD 1, PSA 96.02, QED 0.66
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3C(F)(F)F)CC2)cc1
InChIKey: NSUSTSLQHFZJBZ-UHFFFAOYSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin activated human F13a by fluorescent transamidation assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 497.5, ALogP 3.47, HBA 5, HBD 1, PSA 96.02, QED 0.62
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3Oc3ccccc3)CC2)cc1
InChIKey: ACWATKJJUKSZQP-UHFFFAOYSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin activated human F13a by fluorescent transamidation assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 521.6, ALogP 4.25, HBA 6, HBD 1, PSA 105.25, QED 0.44
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccc4ccccc4c3)CC2)cc1
InChIKey: ZZMBUQMIXHHHHO-UHFFFAOYSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin activated human F13a by fluorescent transamidation assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 479.56, ALogP 3.61, HBA 5, HBD 1, PSA 96.02, QED 0.55
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3cccc(Oc4ccccc4)c3)CC2)cc1
InChIKey: VRDFMCKVXUFVQZ-UHFFFAOYSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin activated human F13a by fluorescent transamidation assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 521.6, ALogP 4.25, HBA 6, HBD 1, PSA 105.25, QED 0.44
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccc(Oc4ccccc4)cc3)CC2)cc1
InChIKey: YQGFARSMJDYNKQ-UHFFFAOYSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin activated human F13a by fluorescent transamidation assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 521.6, ALogP 4.25, HBA 6, HBD 1, PSA 105.25, QED 0.44
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC)CC2)cc1
InChIKey: USDHUZPYPQHFDF-UHFFFAOYSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin activated human F13a by fluorescent transamidation assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 353.4, ALogP 0.88, HBA 5, HBD 1, PSA 96.02, QED 0.81
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCC)CC2)cc1
InChIKey: LSDONZLKFHWCQG-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human TG2 in HEK cells by fluorescent transamidation assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 367.43, ALogP 1.27, HBA 5, HBD 1, PSA 96.02, QED 0.79