lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NC(NCC2CC2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: NNLAIIGSWMAAOG-WZUFQYTHSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 285.3, ALogP 1.24, HBA 5, HBD 2, PSA 71.95, QED 0.82
Compound (SMILES): Cc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2)cc1
InChIKey: ITOTZLBIDAOTGK-ZSOIEALJSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 321.34, ALogP 2.66, HBA 5, HBD 2, PSA 71.95, QED 0.83
Compound (SMILES): O=C1NC(Nc2ccc(O)cc2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: VRGNMDTYOWQXQC-QPEQYQDCSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 323.31, ALogP 2.06, HBA 6, HBD 3, PSA 92.18, QED 0.58
Compound (SMILES): Cn1c(=O)c2c(nc(OCc3ccc(Cl)cc3)n2C)n(C)c1=O
InChIKey: JCVDCQUBUORXOS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine receptor A1 in rat brain membrane
Measurement: Ki = 17380 nM (pChEMBL 4.760000228881836)
Descriptors: MW 334.76, ALogP 1.2, HBA 7, HBD 0, PSA 71.05, QED 0.72
Compound (SMILES): Cn1c(=O)c2c(nc(OCCOc3ccc(Br)cc3)n2C)n(C)c1=O
InChIKey: AAFQEIUAVWYQTJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Competitive inhibition of human recombinant MAOB expressed in baculovirus infected insect cell microsomes using kynuramine as substrate assessed as 4-hydroxyquinoline formation per min per mg protein by Lineweaver-Burk plot analysis
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 409.24, ALogP 1.19, HBA 8, HBD 0, PSA 80.28, QED 0.59
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1cccc(OC(=O)CCCCC2CCSS2)c1-3
InChIKey: JCKSBFDVTFRZJP-JFGZAKSSSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Antagonist activity at adrenergic Alpha-1D receptor expressed in HEK293 cells co-transfected with Galpha16 assessed as inhibition of adrenaline-induced intracellular calcium after 3 to 5 mins by Fluo-4/AM assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.7, ALogP 6.84, HBA 5, HBD 0, PSA 29.54, QED 0.18
Compound (SMILES): C=C[C@@]1(C)CC[C@](C)(C(C)C)c2cc3c4c(c[nH]c4c21)CC(=O)NC(=O)[C@H](C(C)C)N3C
InChIKey: SRQGZDMVZJYLRF-DOEKTCAHSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of [3H]PDBu binding to PKCeta-C1B domain peptide
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 435.61, ALogP 4.98, HBA 3, HBD 2, PSA 65.2, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1Nc1ncnn2cc(C(=O)c3ccccc3)c(C)c12
InChIKey: CQPNJQRTSADQCI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of EMT
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 425.49, ALogP 4.21, HBA 6, HBD 2, PSA 88.39, QED 0.45
Compound (SMILES): CNC(=O)C(=O)NCCCC/C=C\CCCCCCCCCC(=O)O
InChIKey: WKESFWWKRDQART-VURMDHGXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 expressed in supersomes using 7-benzyloxyquinoline as substrate by fluorescence method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 354.49, ALogP 3.17, HBA 3, HBD 3, PSA 95.5, QED 0.24
Compound (SMILES): CCN(CC)C(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
InChIKey: XHEQSRJCJTWWAH-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of GST-tagged CDK9/CyclinT1 (unknown origin) expressed in Baculovirus infected Sf9 cells using YSPTSPS-2 KK peptide as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 422.53, ALogP 4.54, HBA 6, HBD 2, PSA 96.03, QED 0.55
Compound (SMILES): CCCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
InChIKey: SGWXBOBKZVIVOW-XFFZJAGNSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of GST-fused human recombinant DYRK2 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 287.32, ALogP 1.58, HBA 5, HBD 1, PSA 63.16, QED 0.86
Compound (SMILES): CS(=O)(=O)Nc1ccc2ccc3ncc(-c4ccccc4)cc3c(=O)c2c1
InChIKey: FUNHEVBLXUQXLG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant c-Met-catalyzed phosphorylation of N-biotinylated peptide (EQEDEPEGDYFEWLE-CONH2) by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 376.44, ALogP 3.79, HBA 4, HBD 1, PSA 76.13, QED 0.59
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1Nc1ccccc1
InChIKey: OQGLPYHETIJRBX-ZROIWOOFSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 321.34, ALogP 2.7, HBA 5, HBD 1, PSA 63.16, QED 0.86
Compound (SMILES): CCCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1
InChIKey: DYIOAOFYWZXKEX-POHAHGRESA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 273.29, ALogP 1.24, HBA 5, HBD 2, PSA 71.95, QED 0.81
Compound (SMILES): CCCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1CCC
InChIKey: HKVROFXUORCBNY-LCYFTJDESA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Mus musculus
UniProt: O35491
Assay: Inhibition of mouse recombinant GST-fused CLK2 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 315.37, ALogP 2.36, HBA 5, HBD 1, PSA 63.16, QED 0.85
Compound (SMILES): CCCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1c1ccccc1
InChIKey: WETOEUBIZDVKBC-WJDWOHSUSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of GST-fused mouse recombinant CLK3 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 349.39, ALogP 3.16, HBA 5, HBD 1, PSA 63.16, QED 0.86
Compound (SMILES): CCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1
InChIKey: MIEPXFZAJZPNFG-UITAMQMPSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 259.26, ALogP 0.85, HBA 5, HBD 2, PSA 71.95, QED 0.77
Compound (SMILES): Cc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2)cc1
InChIKey: ITOTZLBIDAOTGK-ZSOIEALJSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 321.34, ALogP 2.66, HBA 5, HBD 2, PSA 71.95, QED 0.83
Compound (SMILES): O=C1NC(Nc2ccc(O)cc2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: VRGNMDTYOWQXQC-QPEQYQDCSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 323.31, ALogP 2.06, HBA 6, HBD 3, PSA 92.18, QED 0.58
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1cccc(OC(=O)CCCCC2CCSS2)c1-3
InChIKey: JCKSBFDVTFRZJP-JFGZAKSSSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at adrenergic beta2 receptor expressed in HEK293 cells co-transfected with Galpha16 assessed as inhibition of adrenaline-induced intracellular calcium after 3 to 5 mins by Fluo-4/AM assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.7, ALogP 6.84, HBA 5, HBD 0, PSA 29.54, QED 0.18
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1Nc1ncnn2cc(C(=O)c3ccccc3)c(C)c12
InChIKey: CQPNJQRTSADQCI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 425.49, ALogP 4.21, HBA 6, HBD 2, PSA 88.39, QED 0.45
Compound (SMILES): CCN(CC)C(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
InChIKey: XHEQSRJCJTWWAH-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged AURORA A (unknown origin) expressed in baculovirus infected Sf9 cells using MBP as substrate
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 422.53, ALogP 4.54, HBA 6, HBD 2, PSA 96.03, QED 0.55
Compound (SMILES): CCCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
InChIKey: SGWXBOBKZVIVOW-XFFZJAGNSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of GST-fused human recombinant DYRK3 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 287.32, ALogP 1.58, HBA 5, HBD 1, PSA 63.16, QED 0.86
Compound (SMILES): CS(=O)(=O)Nc1ccc2ccc3ncc(-c4ccccc4)cc3c(=O)c2c1
InChIKey: FUNHEVBLXUQXLG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of Kv11.1 channel
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 376.44, ALogP 3.79, HBA 4, HBD 1, PSA 76.13, QED 0.59
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1Nc1ccccc1
InChIKey: OQGLPYHETIJRBX-ZROIWOOFSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of GST-fused mouse recombinant CLK3 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 321.34, ALogP 2.7, HBA 5, HBD 1, PSA 63.16, QED 0.86
Compound (SMILES): CCCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1
InChIKey: DYIOAOFYWZXKEX-POHAHGRESA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of GST-fused mouse recombinant CLK3 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 273.29, ALogP 1.24, HBA 5, HBD 2, PSA 71.95, QED 0.81
Compound (SMILES): CCCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1CCC
InChIKey: HKVROFXUORCBNY-LCYFTJDESA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST-fused human recombinant DYRK1A expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.37, ALogP 2.36, HBA 5, HBD 1, PSA 63.16, QED 0.85
Compound (SMILES): CCCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1c1ccccc1
InChIKey: WETOEUBIZDVKBC-WJDWOHSUSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST-fused mouse recombinant CLK1 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 349.39, ALogP 3.16, HBA 5, HBD 1, PSA 63.16, QED 0.86
Compound (SMILES): CCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1
InChIKey: MIEPXFZAJZPNFG-UITAMQMPSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of GST-fused mouse recombinant CLK3 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 259.26, ALogP 0.85, HBA 5, HBD 2, PSA 71.95, QED 0.77
Compound (SMILES): Cc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2)cc1
InChIKey: ITOTZLBIDAOTGK-ZSOIEALJSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST-fused mouse recombinant CLK1 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 321.34, ALogP 2.66, HBA 5, HBD 2, PSA 71.95, QED 0.83
Compound (SMILES): O=C1NC(Nc2ccc(O)cc2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: VRGNMDTYOWQXQC-QPEQYQDCSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 323.31, ALogP 2.06, HBA 6, HBD 3, PSA 92.18, QED 0.58
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1cccc(OC(=O)CCCCC2CCSS2)c1-3
InChIKey: JCKSBFDVTFRZJP-JFGZAKSSSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at adrenergic alpha1A receptor expressed in CHO cells assessed as inhibition of adrenaline-induced intracellular calcium level after 3 to 5 mins by Fluo-4/AM assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.7, ALogP 6.84, HBA 5, HBD 0, PSA 29.54, QED 0.18
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1Nc1ncnn2cc(C(=O)c3ccccc3)c(C)c12
InChIKey: CQPNJQRTSADQCI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of HER1
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 425.49, ALogP 4.21, HBA 6, HBD 2, PSA 88.39, QED 0.45
Compound (SMILES): CCN(CC)C(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
InChIKey: XHEQSRJCJTWWAH-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of GST-tagged AURORA B (unknown origin) expressed in baculovirus infected Sf9 cells using MBP as substrate
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 422.53, ALogP 4.54, HBA 6, HBD 2, PSA 96.03, QED 0.55
Compound (SMILES): CCCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
InChIKey: SGWXBOBKZVIVOW-XFFZJAGNSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 expressed in Escherichia coli using histone H1 as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 287.32, ALogP 1.58, HBA 5, HBD 1, PSA 63.16, QED 0.86
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1Nc1ccccc1
InChIKey: OQGLPYHETIJRBX-ZROIWOOFSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST-fused mouse recombinant CLK1 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 321.34, ALogP 2.7, HBA 5, HBD 1, PSA 63.16, QED 0.86
Compound (SMILES): CCCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1
InChIKey: DYIOAOFYWZXKEX-POHAHGRESA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST-fused mouse recombinant CLK1 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 273.29, ALogP 1.24, HBA 5, HBD 2, PSA 71.95, QED 0.81
Compound (SMILES): CCCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1CCC
InChIKey: HKVROFXUORCBNY-LCYFTJDESA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of GST-fused human recombinant DYRK1B expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.37, ALogP 2.36, HBA 5, HBD 1, PSA 63.16, QED 0.85
Compound (SMILES): CCCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1c1ccccc1
InChIKey: WETOEUBIZDVKBC-WJDWOHSUSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Mus musculus
UniProt: O35491
Assay: Inhibition of mouse recombinant GST-fused CLK2 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 349.39, ALogP 3.16, HBA 5, HBD 1, PSA 63.16, QED 0.86
Compound (SMILES): CCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1
InChIKey: MIEPXFZAJZPNFG-UITAMQMPSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST-fused mouse recombinant CLK1 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 259.26, ALogP 0.85, HBA 5, HBD 2, PSA 71.95, QED 0.77
Compound (SMILES): Cc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2)cc1
InChIKey: ITOTZLBIDAOTGK-ZSOIEALJSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Mus musculus
UniProt: O35491
Assay: Inhibition of mouse recombinant GST-fused CLK2 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 321.34, ALogP 2.66, HBA 5, HBD 2, PSA 71.95, QED 0.83
Compound (SMILES): O=C1NC(Nc2ccc(O)cc2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: VRGNMDTYOWQXQC-QPEQYQDCSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of GST-fused mouse recombinant CLK3 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 323.31, ALogP 2.06, HBA 6, HBD 3, PSA 92.18, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1Nc1ncnn2cc(C(=O)c3ccccc3)c(C)c12
InChIKey: CQPNJQRTSADQCI-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 425.49, ALogP 4.21, HBA 6, HBD 2, PSA 88.39, QED 0.45
Compound (SMILES): CCN(CC)C(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
InChIKey: XHEQSRJCJTWWAH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 422.53, ALogP 4.54, HBA 6, HBD 2, PSA 96.03, QED 0.55
Compound (SMILES): CCCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
InChIKey: SGWXBOBKZVIVOW-XFFZJAGNSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 287.32, ALogP 1.58, HBA 5, HBD 1, PSA 63.16, QED 0.86
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1Nc1ccccc1
InChIKey: OQGLPYHETIJRBX-ZROIWOOFSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Mus musculus
UniProt: O35491
Assay: Inhibition of mouse recombinant GST-fused CLK2 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 321.34, ALogP 2.7, HBA 5, HBD 1, PSA 63.16, QED 0.86
Compound (SMILES): CCCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1
InChIKey: DYIOAOFYWZXKEX-POHAHGRESA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Mus musculus
UniProt: O35491
Assay: Inhibition of mouse recombinant GST-fused CLK2 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 273.29, ALogP 1.24, HBA 5, HBD 2, PSA 71.95, QED 0.81
Compound (SMILES): CCCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1CCC
InChIKey: HKVROFXUORCBNY-LCYFTJDESA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of GST-fused human recombinant DYRK2 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.37, ALogP 2.36, HBA 5, HBD 1, PSA 63.16, QED 0.85
Compound (SMILES): CCCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1c1ccccc1
InChIKey: WETOEUBIZDVKBC-WJDWOHSUSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST-fused human recombinant DYRK1A expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.39, ALogP 3.16, HBA 5, HBD 1, PSA 63.16, QED 0.86
Compound (SMILES): CCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1
InChIKey: MIEPXFZAJZPNFG-UITAMQMPSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Mus musculus
UniProt: O35491
Assay: Inhibition of mouse recombinant GST-fused CLK2 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 259.26, ALogP 0.85, HBA 5, HBD 2, PSA 71.95, QED 0.77
Compound (SMILES): Cc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2)cc1
InChIKey: ITOTZLBIDAOTGK-ZSOIEALJSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST-fused human recombinant DYRK1A expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 321.34, ALogP 2.66, HBA 5, HBD 2, PSA 71.95, QED 0.83
Compound (SMILES): O=C1NC(Nc2ccc(O)cc2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: VRGNMDTYOWQXQC-QPEQYQDCSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST-fused mouse recombinant CLK1 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 323.31, ALogP 2.06, HBA 6, HBD 3, PSA 92.18, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1Nc1ncnn2cc(C(=O)c3ccccc3)c(C)c12
InChIKey: CQPNJQRTSADQCI-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 425.49, ALogP 4.21, HBA 6, HBD 2, PSA 88.39, QED 0.45
Compound (SMILES): CCCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
InChIKey: SGWXBOBKZVIVOW-XFFZJAGNSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A using KKISGRLSPIMTEQ as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 287.32, ALogP 1.58, HBA 5, HBD 1, PSA 63.16, QED 0.86
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1Nc1ccccc1
InChIKey: OQGLPYHETIJRBX-ZROIWOOFSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST-fused human recombinant DYRK1A expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 321.34, ALogP 2.7, HBA 5, HBD 1, PSA 63.16, QED 0.86
Compound (SMILES): CCCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1
InChIKey: DYIOAOFYWZXKEX-POHAHGRESA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST-fused human recombinant DYRK1A expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 273.29, ALogP 1.24, HBA 5, HBD 2, PSA 71.95, QED 0.81
Compound (SMILES): CCCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1CCC
InChIKey: HKVROFXUORCBNY-LCYFTJDESA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of GST-fused human recombinant DYRK3 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.37, ALogP 2.36, HBA 5, HBD 1, PSA 63.16, QED 0.85
Compound (SMILES): CCCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1c1ccccc1
InChIKey: WETOEUBIZDVKBC-WJDWOHSUSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of GST-fused human recombinant DYRK1B expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.39, ALogP 3.16, HBA 5, HBD 1, PSA 63.16, QED 0.86
Compound (SMILES): CCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1
InChIKey: MIEPXFZAJZPNFG-UITAMQMPSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST-fused human recombinant DYRK1A expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 259.26, ALogP 0.85, HBA 5, HBD 2, PSA 71.95, QED 0.77
Compound (SMILES): Cc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2)cc1
InChIKey: ITOTZLBIDAOTGK-ZSOIEALJSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of GST-fused human recombinant DYRK1B expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 321.34, ALogP 2.66, HBA 5, HBD 2, PSA 71.95, QED 0.83
Compound (SMILES): O=C1NC(Nc2ccc(O)cc2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: VRGNMDTYOWQXQC-QPEQYQDCSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Mus musculus
UniProt: O35491
Assay: Inhibition of mouse recombinant GST-fused CLK2 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 323.31, ALogP 2.06, HBA 6, HBD 3, PSA 92.18, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1Nc1ncnn2cc(C(=O)c3ccccc3)c(C)c12
InChIKey: CQPNJQRTSADQCI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 425.49, ALogP 4.21, HBA 6, HBD 2, PSA 88.39, QED 0.45
Compound (SMILES): CCCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
InChIKey: SGWXBOBKZVIVOW-XFFZJAGNSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant GST-tagged DYRK2 using KKISGRLSPIMTEQ as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 287.32, ALogP 1.58, HBA 5, HBD 1, PSA 63.16, QED 0.86
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1Nc1ccccc1
InChIKey: OQGLPYHETIJRBX-ZROIWOOFSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of GST-fused human recombinant DYRK1B expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 321.34, ALogP 2.7, HBA 5, HBD 1, PSA 63.16, QED 0.86
Compound (SMILES): CCCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1
InChIKey: DYIOAOFYWZXKEX-POHAHGRESA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of GST-fused human recombinant DYRK1B expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 273.29, ALogP 1.24, HBA 5, HBD 2, PSA 71.95, QED 0.81
Compound (SMILES): CCCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1c1ccccc1
InChIKey: WETOEUBIZDVKBC-WJDWOHSUSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of GST-fused human recombinant DYRK2 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 349.39, ALogP 3.16, HBA 5, HBD 1, PSA 63.16, QED 0.86
Compound (SMILES): CCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1
InChIKey: MIEPXFZAJZPNFG-UITAMQMPSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of GST-fused human recombinant DYRK1B expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 259.26, ALogP 0.85, HBA 5, HBD 2, PSA 71.95, QED 0.77
Compound (SMILES): Cc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2)cc1
InChIKey: ITOTZLBIDAOTGK-ZSOIEALJSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of GST-fused human recombinant DYRK2 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 321.34, ALogP 2.66, HBA 5, HBD 2, PSA 71.95, QED 0.83
Compound (SMILES): O=C1NC(Nc2ccc(O)cc2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: VRGNMDTYOWQXQC-QPEQYQDCSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST-fused human recombinant DYRK1A expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 323.31, ALogP 2.06, HBA 6, HBD 3, PSA 92.18, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1Nc1ncnn2cc(C(=O)c3ccccc3)c(C)c12
InChIKey: CQPNJQRTSADQCI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 425.49, ALogP 4.21, HBA 6, HBD 2, PSA 88.39, QED 0.45
Compound (SMILES): CCCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
InChIKey: SGWXBOBKZVIVOW-XFFZJAGNSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of mouse recombinant GST-tagged CLK1 using GRSRSRSRSRSR as substrate
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 287.32, ALogP 1.58, HBA 5, HBD 1, PSA 63.16, QED 0.86
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1Nc1ccccc1
InChIKey: OQGLPYHETIJRBX-ZROIWOOFSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of GST-fused human recombinant DYRK2 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 321.34, ALogP 2.7, HBA 5, HBD 1, PSA 63.16, QED 0.86
Compound (SMILES): CCCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1
InChIKey: DYIOAOFYWZXKEX-POHAHGRESA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of GST-fused human recombinant DYRK2 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 273.29, ALogP 1.24, HBA 5, HBD 2, PSA 71.95, QED 0.81
Compound (SMILES): CCCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1c1ccccc1
InChIKey: WETOEUBIZDVKBC-WJDWOHSUSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of GST-fused human recombinant DYRK3 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 349.39, ALogP 3.16, HBA 5, HBD 1, PSA 63.16, QED 0.86
Compound (SMILES): CCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1
InChIKey: MIEPXFZAJZPNFG-UITAMQMPSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of GST-fused human recombinant DYRK2 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 259.26, ALogP 0.85, HBA 5, HBD 2, PSA 71.95, QED 0.77
Compound (SMILES): Cc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2)cc1
InChIKey: ITOTZLBIDAOTGK-ZSOIEALJSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of GST-fused human recombinant DYRK3 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 321.34, ALogP 2.66, HBA 5, HBD 2, PSA 71.95, QED 0.83
Compound (SMILES): O=C1NC(Nc2ccc(O)cc2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: VRGNMDTYOWQXQC-QPEQYQDCSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of GST-fused human recombinant DYRK1B expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 323.31, ALogP 2.06, HBA 6, HBD 3, PSA 92.18, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1Nc1ncnn2cc(C(=O)c3ccccc3)c(C)c12
InChIKey: CQPNJQRTSADQCI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 425.49, ALogP 4.21, HBA 6, HBD 2, PSA 88.39, QED 0.45
Compound (SMILES): CCCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
InChIKey: SGWXBOBKZVIVOW-XFFZJAGNSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of mouse recombinant GST-tagged CLK3 using GRSRSRSRSRSR as substrate
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 287.32, ALogP 1.58, HBA 5, HBD 1, PSA 63.16, QED 0.86
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1Nc1ccccc1
InChIKey: OQGLPYHETIJRBX-ZROIWOOFSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of GST-fused human recombinant DYRK3 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 321.34, ALogP 2.7, HBA 5, HBD 1, PSA 63.16, QED 0.86
Compound (SMILES): CCCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1
InChIKey: DYIOAOFYWZXKEX-POHAHGRESA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of GST-fused human recombinant DYRK3 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 273.29, ALogP 1.24, HBA 5, HBD 2, PSA 71.95, QED 0.81
Compound (SMILES): CCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1
InChIKey: MIEPXFZAJZPNFG-UITAMQMPSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of GST-fused human recombinant DYRK3 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 259.26, ALogP 0.85, HBA 5, HBD 2, PSA 71.95, QED 0.77
Compound (SMILES): Cc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2)cc1
InChIKey: ITOTZLBIDAOTGK-ZSOIEALJSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 expressed in Escherichia coli using histone H1 as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 321.34, ALogP 2.66, HBA 5, HBD 2, PSA 71.95, QED 0.83
Compound (SMILES): O=C1NC(Nc2ccc(O)cc2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: VRGNMDTYOWQXQC-QPEQYQDCSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of GST-fused human recombinant DYRK2 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 323.31, ALogP 2.06, HBA 6, HBD 3, PSA 92.18, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1Nc1ncnn2cc(C(=O)c3ccccc3)c(C)c12
InChIKey: CQPNJQRTSADQCI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 425.49, ALogP 4.21, HBA 6, HBD 2, PSA 88.39, QED 0.45
Compound (SMILES): CCCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
InChIKey: SGWXBOBKZVIVOW-XFFZJAGNSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 287.32, ALogP 1.58, HBA 5, HBD 1, PSA 63.16, QED 0.86
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1Nc1ccccc1
InChIKey: OQGLPYHETIJRBX-ZROIWOOFSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 expressed in Escherichia coli using histone H1 as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 321.34, ALogP 2.7, HBA 5, HBD 1, PSA 63.16, QED 0.86
Compound (SMILES): CCCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1
InChIKey: DYIOAOFYWZXKEX-POHAHGRESA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 expressed in Escherichia coli using histone H1 as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 273.29, ALogP 1.24, HBA 5, HBD 2, PSA 71.95, QED 0.81
Compound (SMILES): CCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1
InChIKey: MIEPXFZAJZPNFG-UITAMQMPSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 expressed in Escherichia coli using histone H1 as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 259.26, ALogP 0.85, HBA 5, HBD 2, PSA 71.95, QED 0.77
Compound (SMILES): O=C1NC(Nc2ccc(O)cc2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: VRGNMDTYOWQXQC-QPEQYQDCSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of GST-fused human recombinant DYRK3 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 323.31, ALogP 2.06, HBA 6, HBD 3, PSA 92.18, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1Nc1ncnn2cc(C(=O)c3ccccc3)c(C)c12
InChIKey: CQPNJQRTSADQCI-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 425.49, ALogP 4.21, HBA 6, HBD 2, PSA 88.39, QED 0.45
Compound (SMILES): O=C1NC(Nc2ccc(O)cc2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: VRGNMDTYOWQXQC-QPEQYQDCSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 expressed in Escherichia coli using histone H1 as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 323.31, ALogP 2.06, HBA 6, HBD 3, PSA 92.18, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1Nc1ncnn2cc(C(=O)c3ccccc3)c(C)c12
InChIKey: CQPNJQRTSADQCI-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 425.49, ALogP 4.21, HBA 6, HBD 2, PSA 88.39, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1Nc1ncnn2cc(C(=O)c3ccccc3)c(C)c12
InChIKey: CQPNJQRTSADQCI-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 425.49, ALogP 4.21, HBA 6, HBD 2, PSA 88.39, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1Nc1ncnn2cc(C(=O)c3ccccc3)c(C)c12
InChIKey: CQPNJQRTSADQCI-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 425.49, ALogP 4.21, HBA 6, HBD 2, PSA 88.39, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1Nc1ncnn2cc(C(=O)c3ccccc3)c(C)c12
InChIKey: CQPNJQRTSADQCI-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of PKCzeta
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 425.49, ALogP 4.21, HBA 6, HBD 2, PSA 88.39, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1Nc1ncnn2cc(C(=O)c3ccccc3)c(C)c12
InChIKey: CQPNJQRTSADQCI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 425.49, ALogP 4.21, HBA 6, HBD 2, PSA 88.39, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1Nc1ncnn2cc(C(=O)c3ccccc3)c(C)c12
InChIKey: CQPNJQRTSADQCI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 425.49, ALogP 4.21, HBA 6, HBD 2, PSA 88.39, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1Nc1ncnn2cc(C(=O)c3ccccc3)c(C)c12
InChIKey: CQPNJQRTSADQCI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human cloned GST-fused p38alpha expressed in Escherichia coli using myelin basic protein as substrate after 45 mins
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 425.49, ALogP 4.21, HBA 6, HBD 2, PSA 88.39, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1Nc1ncnn2cc(C(=O)c3ccccc3)c(C)c12
InChIKey: CQPNJQRTSADQCI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of p38beta
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 425.49, ALogP 4.21, HBA 6, HBD 2, PSA 88.39, QED 0.45
Compound (SMILES): O=C1Nc2ccc(C(=O)CCl)cc2/C1=C/c1cnc[nH]1
InChIKey: QNMQWPKCKDFOCO-WCIBSUBMSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human Cdk1/cyclinB using histone H1 as a substrate and [gamma-32P]ATP
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 287.71, ALogP 2.32, HBA 3, HBD 2, PSA 74.85, QED 0.52
Compound (SMILES): Cc1nc[nH]c1/C=C1\C(=O)Nc2ccc(C(=O)CCl)cc21
InChIKey: VIRXUWUAZFKQHO-WZUFQYTHSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human Cdk1/cyclinB using histone H1 as a substrate and [gamma-32P]ATP
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 301.73, ALogP 2.63, HBA 3, HBD 2, PSA 74.85, QED 0.52
Compound (SMILES): CCc1nc(C)c(/C=C2\C(=O)N(C)c3ccc(C(=O)CCl)cc32)[nH]1.Cl
InChIKey: PWNZGIMLTAADEG-MGAWDJABSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human Cdk1/cyclinB using histone H1 as a substrate and [gamma-32P]ATP
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 343.81, ALogP 3.22, HBA 3, HBD 1, PSA 66.06, QED 0.53
Compound (SMILES): C#CC(=O)Nc1ccc2c(c1)/C(=C/c1cnc[nH]1)C(=O)N2
InChIKey: IMKRRDCNKBSOFS-SDQBBNPISA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human Cdk1/cyclinB using histone H1 as a substrate and [gamma-32P]ATP
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 278.27, ALogP 1.47, HBA 3, HBD 3, PSA 86.88, QED 0.57