lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCn1cc(-c2ccn3c(-c4ccc(C(N)=O)c(OCc5cccc(F)c5)c4)cnc3c2)cn1
InChIKey: CGECJCJUHCZZGO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin)
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 498.56, ALogP 4.24, HBA 7, HBD 1, PSA 90.68, QED 0.33
Compound (SMILES): COCC(=O)N1CCO[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)C1
InChIKey: LAUHLGUSVSJYCI-GOSISDBHSA-N
Target: Tyrosine-protein kinase FRK (SINGLE PROTEIN), Homo sapiens
UniProt: P42685
Assay: Inhibition of FRK (unknown origin)
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 573.51, ALogP 3.33, HBA 9, HBD 2, PSA 136.97, QED 0.34
Compound (SMILES): COc1ccc2ncc(-c3ccnc([S+](C)[O-])n3)n2n1
InChIKey: DRJPJGLJJAOLKO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of GST tagged recombinant human DYRK1B expressed in Escherichia coli using woodtide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.32, ALogP 0.93, HBA 7, HBD 0, PSA 88.26, QED 0.53
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3ccnc(S(C)(=O)=O)n3)n2n1
InChIKey: RWVARJSWZIIHSJ-JTQLQIEISA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of GST tagged recombinant human DYRK1B expressed in Escherichia coli using woodtide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 362.42, ALogP 0.77, HBA 9, HBD 2, PSA 122.37, QED 0.62
Compound (SMILES): CC1(C)CN2CCC[C@]2(CNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)C1
InChIKey: XBIMZDZZPNFVOV-LJQANCHMSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 alpha expressed in HEK293 cells incubated for 5 mins with 6 consecutive train pulses to -10 mV at 0.1 Hz and holding potential of -65 mV by Qube-automated patch clamp assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 459.01, ALogP 4.41, HBA 6, HBD 2, PSA 74.33, QED 0.67
Compound (SMILES): Cc1n[nH]c2cc(Nc3nc(NC4CC4)c4occc4n3)ccc12
InChIKey: MDWXVGCLSBQVMP-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type 1D (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU85
Assay: Inhibition of human CAMK1D (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.36, ALogP 3.73, HBA 6, HBD 3, PSA 91.66, QED 0.53
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cc4ccccc4[nH]3)n2n1
InChIKey: CQZSVQKINMHLBO-ZDUSSCGKSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of GST tagged recombinant human DYRK1B expressed in Escherichia coli using woodtide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 321.38, ALogP 3.06, HBA 5, HBD 3, PSA 78.24, QED 0.53
Compound (SMILES): C[N+](C)(C)CCc1ccc2c(c1)OCC2.O=C[O-]
InChIKey: TUUQWYATKPCDKK-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human recombinant muscarinic M3 receptor expressed in CHO-FlpIn cells after 6 hrs by liquid scintillation counting method
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 206.31, ALogP 1.87, HBA 1, HBD 0, PSA 9.23, QED 0.69
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(NC2COC2)ncn1
InChIKey: ZKXZLIFRWWKZRY-KRWDZBQOSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 383.45, ALogP 0.44, HBA 7, HBD 3, PSA 99.61, QED 0.64
Compound (SMILES): N#Cc1ccc(Nc2nn([C@H]3COCC[C@@H]3C#N)cc2C(N)=O)cc1
InChIKey: OWCJFUQFNJPKER-DOMZBBRYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human whole blood assessed as decrease in cytokine-stimulated STAT phosphorylation preincubated for 20 mins followed by cytokine addition measured after 30 mins
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 336.36, ALogP 1.7, HBA 7, HBD 2, PSA 129.75, QED 0.87
Compound (SMILES): Clc1cccc(-c2cnc3ccc(Cl)nn23)c1
InChIKey: OEQGSMAROCJMFY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of GST tagged recombinant human DYRK2 expressed in Escherichia coli using using woodtide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 264.12, ALogP 3.7, HBA 3, HBD 0, PSA 30.19, QED 0.67
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(NC(C)=O)c3)n2n1
InChIKey: YGXHQYJKJUFSJI-AWEZNQCLSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of GST tagged recombinant human DYRK2 expressed in Escherichia coli using using woodtide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 339.4, ALogP 2.54, HBA 6, HBD 3, PSA 91.55, QED 0.64
Compound (SMILES): O=C1C[C@H](c2c[nH]c3ccc(F)cc23)C(=O)N1
InChIKey: MXKLDYKORJEOPR-MRVPVSSYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Binding affinity to ferric form of human recombinant IDO-1 in absence of oxygen
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 232.21, ALogP 1.44, HBA 2, HBD 2, PSA 61.96, QED 0.73
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC23CCCN2CCC3)cc1F
InChIKey: XFWKBJBSEOZBRA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q62205
Assay: Inhibition of 50% inactivated mouse Nav1.7 expressed in HEK293 cells at holding potential of -60 mV incubated for 5 mins measured at 10 secs interval by PatchXpress electrophysiology assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 430.96, ALogP 3.78, HBA 6, HBD 2, PSA 74.33, QED 0.73
Compound (SMILES): Fc1ccc(Nc2n[nH]c3cc(OC(F)(F)F)cnc23)cc1F
InChIKey: QGIXOJCLJSPCPO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of TRPV1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 330.22, ALogP 3.88, HBA 4, HBD 2, PSA 62.83, QED 0.72
Compound (SMILES): CNC(=O)c1ccc(Nc2nc(OC3CCCC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(OC)c1
InChIKey: CWJLAVRXVFHDSJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human full length GST-tagged DYRK1A expressed in baculovirus by Z'-LYTE assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 512.57, ALogP 5.51, HBA 8, HBD 3, PSA 127.19, QED 0.26
Compound (SMILES): CN(C)CCn1cc(-c2ccn3c(-c4ccc(C(N)=O)c(OCc5cccc(F)c5)c4)cnc3c2)cn1
InChIKey: CGECJCJUHCZZGO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 6226 nM (pChEMBL 5.210000038146973)
Descriptors: MW 498.56, ALogP 4.24, HBA 7, HBD 1, PSA 90.68, QED 0.33
Compound (SMILES): COCC(=O)N1CCO[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)C1
InChIKey: LAUHLGUSVSJYCI-GOSISDBHSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of FYN (unknown origin)
Measurement: IC50 = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 573.51, ALogP 3.33, HBA 9, HBD 2, PSA 136.97, QED 0.34
Compound (SMILES): COc1ccc2ncc(-c3ccnc([S+](C)[O-])n3)n2n1
InChIKey: DRJPJGLJJAOLKO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of GST tagged recombinant human DYRK2 expressed in Escherichia coli using using woodtide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.32, ALogP 0.93, HBA 7, HBD 0, PSA 88.26, QED 0.53
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3ccnc(S(C)(=O)=O)n3)n2n1
InChIKey: RWVARJSWZIIHSJ-JTQLQIEISA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of GST tagged recombinant human DYRK2 expressed in Escherichia coli using using woodtide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 362.42, ALogP 0.77, HBA 9, HBD 2, PSA 122.37, QED 0.62
Compound (SMILES): CC1(C)CN2CCC[C@]2(CNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)C1
InChIKey: XBIMZDZZPNFVOV-LJQANCHMSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Inhibition of human Nav1.6 alpha expressed in HEK293 cells incubated for 5 mins with 6 consecutive train pulses to -10 mV at 0.1 Hz and holding potential of -65 mV by Qube-automated patch clamp assay
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 459.01, ALogP 4.41, HBA 6, HBD 2, PSA 74.33, QED 0.67
Compound (SMILES): Cc1n[nH]c2cc(Nc3nc(NC4CC4)c4occc4n3)ccc12
InChIKey: MDWXVGCLSBQVMP-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQM7
Assay: Inhibition of human CAMK2A (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.36, ALogP 3.73, HBA 6, HBD 3, PSA 91.66, QED 0.53
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cc4ccccc4[nH]3)n2n1
InChIKey: CQZSVQKINMHLBO-ZDUSSCGKSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of GST tagged recombinant human DYRK2 expressed in Escherichia coli using using woodtide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 321.38, ALogP 3.06, HBA 5, HBD 3, PSA 78.24, QED 0.53
Compound (SMILES): C[N+](C)(C)CCc1ccc2c(c1)OCC2.O=C[O-]
InChIKey: TUUQWYATKPCDKK-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at Gq/11 coupled recombinant human muscarinic M1 AChR expressed in CHO-FlpIn cells assessed as IP-one accumulation after 40 mins by HTRF assay
Measurement: EC50 = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 206.31, ALogP 1.87, HBA 1, HBD 0, PSA 9.23, QED 0.69
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(NC2COC2)ncn1
InChIKey: ZKXZLIFRWWKZRY-KRWDZBQOSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) preincubated with compound for 24 hrs in presence of SAM and MTA followed by Histone H4 (1-21)-Lys(Biotin) peptide addition and measured after 2 hrs by MTase-Glo reagent based assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 383.45, ALogP 0.44, HBA 7, HBD 3, PSA 99.61, QED 0.64
Compound (SMILES): Clc1cccc(-c2cnc3ccc(Cl)nn23)c1
InChIKey: OEQGSMAROCJMFY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of GST tagged recombinant human DYRK3 expressed in Escherichia coli using woodtide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 264.12, ALogP 3.7, HBA 3, HBD 0, PSA 30.19, QED 0.67
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(NC(C)=O)c3)n2n1
InChIKey: YGXHQYJKJUFSJI-AWEZNQCLSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of GST tagged recombinant human DYRK3 expressed in Escherichia coli using woodtide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 339.4, ALogP 2.54, HBA 6, HBD 3, PSA 91.55, QED 0.64
Compound (SMILES): O=C1C[C@H](c2c[nH]c3ccc(F)cc23)C(=O)N1
InChIKey: MXKLDYKORJEOPR-MRVPVSSYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Binding affinity to ferric form of human recombinant IDO-1
Measurement: Kd = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 232.21, ALogP 1.44, HBA 2, HBD 2, PSA 61.96, QED 0.73
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC23CCCN2CCC3)cc1F
InChIKey: XFWKBJBSEOZBRA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam/testosterone as substrate after 30 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 430.96, ALogP 3.78, HBA 6, HBD 2, PSA 74.33, QED 0.73
Compound (SMILES): Fc1ccc(Nc2n[nH]c3cc(OC(F)(F)F)cnc23)cc1F
InChIKey: QGIXOJCLJSPCPO-UHFFFAOYSA-N
Target: Bifunctional 3'-phosphoadenosine 5'-phosphosulfate synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95340
Assay: Binding affinity to SK2 (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.22, ALogP 3.88, HBA 4, HBD 2, PSA 62.83, QED 0.72
Compound (SMILES): CNC(=O)c1ccc(Nc2nc(OC3CCCC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(OC)c1
InChIKey: CWJLAVRXVFHDSJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of human full length recombinant GST-tagged DYRK3 expressed in baculovirus by Z'-LYTE assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 512.57, ALogP 5.51, HBA 8, HBD 3, PSA 127.19, QED 0.26
Compound (SMILES): CN(C)CCn1cc(-c2ccn3c(-c4ccc(C(N)=O)c(OCc5cccc(F)c5)c4)cnc3c2)cn1
InChIKey: CGECJCJUHCZZGO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.56, ALogP 4.24, HBA 7, HBD 1, PSA 90.68, QED 0.33
Compound (SMILES): COCC(=O)N1CCO[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)C1
InChIKey: LAUHLGUSVSJYCI-GOSISDBHSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 573.51, ALogP 3.33, HBA 9, HBD 2, PSA 136.97, QED 0.34
Compound (SMILES): COc1ccc2ncc(-c3ccnc([S+](C)[O-])n3)n2n1
InChIKey: DRJPJGLJJAOLKO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of GST tagged recombinant human DYRK3 expressed in Escherichia coli using woodtide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.32, ALogP 0.93, HBA 7, HBD 0, PSA 88.26, QED 0.53
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3ccnc(S(C)(=O)=O)n3)n2n1
InChIKey: RWVARJSWZIIHSJ-JTQLQIEISA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of GST tagged recombinant human DYRK3 expressed in Escherichia coli using woodtide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.42, ALogP 0.77, HBA 9, HBD 2, PSA 122.37, QED 0.62
Compound (SMILES): Cc1n[nH]c2cc(Nc3nc(NC4CC4)c4occc4n3)ccc12
InChIKey: MDWXVGCLSBQVMP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.36, ALogP 3.73, HBA 6, HBD 3, PSA 91.66, QED 0.53
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cc4ccccc4[nH]3)n2n1
InChIKey: CQZSVQKINMHLBO-ZDUSSCGKSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of GST tagged recombinant human DYRK3 expressed in Escherichia coli using woodtide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 321.38, ALogP 3.06, HBA 5, HBD 3, PSA 78.24, QED 0.53
Compound (SMILES): C[N+](C)(C)CCc1ccc2c(c1)OCC2.O=C[O-]
InChIKey: TUUQWYATKPCDKK-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at Gq/11 coupled recombinant human muscarinic M1 AChR expressed in CHO-FlpIn cells assessed as IP-one accumulation after 40 mins by HTRF assay
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 206.31, ALogP 1.87, HBA 1, HBD 0, PSA 9.23, QED 0.69
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(NC2COC2)ncn1
InChIKey: ZKXZLIFRWWKZRY-KRWDZBQOSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-deleted human HCT-116 cells assessed as decrease in SDMA protein level incubated for 3 days by fluorescence based imaging analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 383.45, ALogP 0.44, HBA 7, HBD 3, PSA 99.61, QED 0.64
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(NC(C)=O)c3)n2n1
InChIKey: YGXHQYJKJUFSJI-AWEZNQCLSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human CLK3
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 339.4, ALogP 2.54, HBA 6, HBD 3, PSA 91.55, QED 0.64
Compound (SMILES): O=C1C[C@H](c2c[nH]c3ccc(F)cc23)C(=O)N1
InChIKey: MXKLDYKORJEOPR-MRVPVSSYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Binding affinity to ferrous form of human recombinant IDO-1
Measurement: Kd = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 232.21, ALogP 1.44, HBA 2, HBD 2, PSA 61.96, QED 0.73
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC23CCCN2CCC3)cc1F
InChIKey: XFWKBJBSEOZBRA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using warfarin as substrate after 30 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 430.96, ALogP 3.78, HBA 6, HBD 2, PSA 74.33, QED 0.73
Compound (SMILES): Fc1ccc(Nc2n[nH]c3cc(OC(F)(F)F)cnc23)cc1F
InChIKey: QGIXOJCLJSPCPO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Inhibition of rat TRPA1 at a holding potential of 15 mV measured after 1 min by whole-cell manual patch clamp electrophysiology assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 330.22, ALogP 3.88, HBA 4, HBD 2, PSA 62.83, QED 0.72
Compound (SMILES): CNC(=O)c1ccc(Nc2nc(OC3CCCC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(OC)c1
InChIKey: CWJLAVRXVFHDSJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human GST-tagged CLK2 expressed in baculovirus by Z'-LYTE assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 512.57, ALogP 5.51, HBA 8, HBD 3, PSA 127.19, QED 0.26
Compound (SMILES): CN(C)CCn1cc(-c2ccn3c(-c4ccc(C(N)=O)c(OCc5cccc(F)c5)c4)cnc3c2)cn1
InChIKey: CGECJCJUHCZZGO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 498.56, ALogP 4.24, HBA 7, HBD 1, PSA 90.68, QED 0.33
Compound (SMILES): COCC(=O)N1CCO[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)C1
InChIKey: LAUHLGUSVSJYCI-GOSISDBHSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYNB (unknown origin)
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 573.51, ALogP 3.33, HBA 9, HBD 2, PSA 136.97, QED 0.34
Compound (SMILES): Cc1n[nH]c2cc(Nc3nc(NC4CC4)c4occc4n3)ccc12
InChIKey: MDWXVGCLSBQVMP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.36, ALogP 3.73, HBA 6, HBD 3, PSA 91.66, QED 0.53
Compound (SMILES): C[N+](C)(C)CCc1ccc2c(c1)OCC2.O=C[O-]
InChIKey: TUUQWYATKPCDKK-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Agonist activity at Gq/11 coupled recombinant human muscarinic M3 AChR expressed in CHO-FlpIn cells assessed as IP-one accumulation after 40 mins by HTRF assay
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 206.31, ALogP 1.87, HBA 1, HBD 0, PSA 9.23, QED 0.69
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(NC2COC2)ncn1
InChIKey: ZKXZLIFRWWKZRY-KRWDZBQOSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in human HCT-116 cells harboring wildtype MTAP assessed as decrease in SDMA protein level incubated for 3 days by fluorescence based imaging analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 383.45, ALogP 0.44, HBA 7, HBD 3, PSA 99.61, QED 0.64
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(NC(C)=O)c3)n2n1
InChIKey: YGXHQYJKJUFSJI-AWEZNQCLSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 339.4, ALogP 2.54, HBA 6, HBD 3, PSA 91.55, QED 0.64
Compound (SMILES): O=C1C[C@H](c2c[nH]c3ccc(F)cc23)C(=O)N1
InChIKey: MXKLDYKORJEOPR-MRVPVSSYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO-1 using L-Trp as substrate after 15 mins by PDMAB-based assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 232.21, ALogP 1.44, HBA 2, HBD 2, PSA 61.96, QED 0.73
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC23CCCN2CCC3)cc1F
InChIKey: XFWKBJBSEOZBRA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 30 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 430.96, ALogP 3.78, HBA 6, HBD 2, PSA 74.33, QED 0.73
Compound (SMILES): CNC(=O)c1ccc(Nc2nc(OC3CCCC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(OC)c1
InChIKey: CWJLAVRXVFHDSJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of human full length recombinant GST-tagged TTK expressed in baculovirus by LanthaScreen Eu kinase binding assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 512.57, ALogP 5.51, HBA 8, HBD 3, PSA 127.19, QED 0.26
Compound (SMILES): CN(C)CCn1cc(-c2ccn3c(-c4ccc(C(N)=O)c(OCc5cccc(F)c5)c4)cnc3c2)cn1
InChIKey: CGECJCJUHCZZGO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin)
Measurement: IC50 = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 498.56, ALogP 4.24, HBA 7, HBD 1, PSA 90.68, QED 0.33
Compound (SMILES): COCC(=O)N1CCO[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)C1
InChIKey: LAUHLGUSVSJYCI-GOSISDBHSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of PTK6 (unknown origin)
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 573.51, ALogP 3.33, HBA 9, HBD 2, PSA 136.97, QED 0.34
Compound (SMILES): Cc1n[nH]c2cc(Nc3nc(NC4CC4)c4occc4n3)ccc12
InChIKey: MDWXVGCLSBQVMP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.36, ALogP 3.73, HBA 6, HBD 3, PSA 91.66, QED 0.53
Compound (SMILES): C[N+](C)(C)CCc1ccc2c(c1)OCC2.O=C[O-]
InChIKey: TUUQWYATKPCDKK-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at Gi/o protein-coupled recombinant human muscarinic M2 receptor expressed in CHO-FlpIn cells preincubated for 60 mins followed by [35S]GTPgammaS addition measured after 30 mins by liquid scintillation counting method
Measurement: EC50 = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 206.31, ALogP 1.87, HBA 1, HBD 0, PSA 9.23, QED 0.69
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(NC(C)=O)c3)n2n1
InChIKey: YGXHQYJKJUFSJI-AWEZNQCLSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 339.4, ALogP 2.54, HBA 6, HBD 3, PSA 91.55, QED 0.64
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC23CCCN2CCC3)cc1F
InChIKey: XFWKBJBSEOZBRA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 430.96, ALogP 3.78, HBA 6, HBD 2, PSA 74.33, QED 0.73
Compound (SMILES): CNC(=O)c1ccc(Nc2nc(OC3CCCC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(OC)c1
InChIKey: CWJLAVRXVFHDSJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using ketoconazole as substrate incubated for 5 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 512.57, ALogP 5.51, HBA 8, HBD 3, PSA 127.19, QED 0.26
Compound (SMILES): COCC(=O)N1CCO[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)C1
InChIKey: LAUHLGUSVSJYCI-GOSISDBHSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin)
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 573.51, ALogP 3.33, HBA 9, HBD 2, PSA 136.97, QED 0.34
Compound (SMILES): Cc1n[nH]c2cc(Nc3nc(NC4CC4)c4occc4n3)ccc12
InChIKey: MDWXVGCLSBQVMP-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Inhibition of CK1alpha1 (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 = 7540 nM (pChEMBL 5.119999885559082)
Descriptors: MW 320.36, ALogP 3.73, HBA 6, HBD 3, PSA 91.66, QED 0.53
Compound (SMILES): C[N+](C)(C)CCc1ccc2c(c1)OCC2.O=C[O-]
InChIKey: TUUQWYATKPCDKK-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at Gi/o protein-coupled recombinant human muscarinic M2 receptor expressed in CHO-FlpIn cells preincubated for 60 mins followed by [35S]GTPgammaS addition measured after 30 mins by liquid scintillation counting method
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 206.31, ALogP 1.87, HBA 1, HBD 0, PSA 9.23, QED 0.69
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(NC(C)=O)c3)n2n1
InChIKey: YGXHQYJKJUFSJI-AWEZNQCLSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 339.4, ALogP 2.54, HBA 6, HBD 3, PSA 91.55, QED 0.64
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC23CCCN2CCC3)cc1F
InChIKey: XFWKBJBSEOZBRA-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Antagonist activity at alpha1D-adrenergic receptor (unknown origin)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 430.96, ALogP 3.78, HBA 6, HBD 2, PSA 74.33, QED 0.73
Compound (SMILES): CNC(=O)c1ccc(Nc2nc(OC3CCCC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(OC)c1
InChIKey: CWJLAVRXVFHDSJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Affinity Phenotypic Cellular interaction (Western Blot (phosphorylation of TTK T686 in Cal-51 cells)) EUB0000642a TTK
Measurement: IC50 = 57549 nM (pChEMBL 4.239999771118164)
Descriptors: MW 512.57, ALogP 5.51, HBA 8, HBD 3, PSA 127.19, QED 0.26
Compound (SMILES): COCC(=O)N1CCO[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)C1
InChIKey: LAUHLGUSVSJYCI-GOSISDBHSA-N
Target: Tyrosine-protein kinase Srms (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3Y6
Assay: Inhibition of SRMS (unknown origin)
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 573.51, ALogP 3.33, HBA 9, HBD 2, PSA 136.97, QED 0.34
Compound (SMILES): Cc1n[nH]c2cc(Nc3nc(NC4CC4)c4occc4n3)ccc12
InChIKey: MDWXVGCLSBQVMP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.36, ALogP 3.73, HBA 6, HBD 3, PSA 91.66, QED 0.53
Compound (SMILES): C[N+](C)(C)CCc1ccc2c(c1)OCC2.O=C[O-]
InChIKey: TUUQWYATKPCDKK-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at recombinant human muscarinic M2 receptor expressed in HEK293 cells assessed as inhibition of forskolin-mediated cAMP accumulation after 10 mins by FRET assay
Measurement: EC50 = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 206.31, ALogP 1.87, HBA 1, HBD 0, PSA 9.23, QED 0.69
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC23CCCN2CCC3)cc1F
InChIKey: XFWKBJBSEOZBRA-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at alpha2A-adrenergic receptor (unknown origin)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 430.96, ALogP 3.78, HBA 6, HBD 2, PSA 74.33, QED 0.73
Compound (SMILES): CNC(=O)c1ccc(Nc2nc(OC3CCCC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(OC)c1
InChIKey: CWJLAVRXVFHDSJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Affinity Phenotypic Cellular interaction (Western Blot (phosphorylation of SRp75 in Cal-51 cells)) EUB0000642a CLK2
Measurement: IC50 = 57549 nM (pChEMBL 4.239999771118164)
Descriptors: MW 512.57, ALogP 5.51, HBA 8, HBD 3, PSA 127.19, QED 0.26
Compound (SMILES): COCC(=O)N1CCO[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)C1
InChIKey: LAUHLGUSVSJYCI-GOSISDBHSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Inhibition of TEC (unknown origin)
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 573.51, ALogP 3.33, HBA 9, HBD 2, PSA 136.97, QED 0.34
Compound (SMILES): Cc1n[nH]c2cc(Nc3nc(NC4CC4)c4occc4n3)ccc12
InChIKey: MDWXVGCLSBQVMP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.36, ALogP 3.73, HBA 6, HBD 3, PSA 91.66, QED 0.53
Compound (SMILES): C[N+](C)(C)CCc1ccc2c(c1)OCC2.O=C[O-]
InChIKey: TUUQWYATKPCDKK-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at recombinant human muscarinic M2 receptor expressed in HEK293 cells assessed as inhibition of forskolin-mediated cAMP accumulation after 10 mins by FRET assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 206.31, ALogP 1.87, HBA 1, HBD 0, PSA 9.23, QED 0.69
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC23CCCN2CCC3)cc1F
InChIKey: XFWKBJBSEOZBRA-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Antagonist activity at human alpha2B-adrenergic receptor
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 430.96, ALogP 3.78, HBA 6, HBD 2, PSA 74.33, QED 0.73
Compound (SMILES): CNC(=O)c1ccc(Nc2nc(OC3CCCC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(OC)c1
InChIKey: CWJLAVRXVFHDSJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Affinity On-target Cellular interaction (ActivX KiNative profiling assay (in HCT-116 cell line (CRL-1619))) EUB0000642a CLK2
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 512.57, ALogP 5.51, HBA 8, HBD 3, PSA 127.19, QED 0.26
Compound (SMILES): COCC(=O)N1CCO[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)C1
InChIKey: LAUHLGUSVSJYCI-GOSISDBHSA-N
Target: Tyrosine-protein kinase TXK (SINGLE PROTEIN), Homo sapiens
UniProt: P42681
Assay: Inhibition of TXK (unknown origin)
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 573.51, ALogP 3.33, HBA 9, HBD 2, PSA 136.97, QED 0.34
Compound (SMILES): Cc1n[nH]c2cc(Nc3nc(NC4CC4)c4occc4n3)ccc12
InChIKey: MDWXVGCLSBQVMP-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.36, ALogP 3.73, HBA 6, HBD 3, PSA 91.66, QED 0.53
Compound (SMILES): C[N+](C)(C)CCc1ccc2c(c1)OCC2.O=C[O-]
InChIKey: TUUQWYATKPCDKK-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at recombinant human muscarinic M2 receptor expressed in HEK293 cells co-expressing beta-arrestin assessed as increase in beta-arrestin recruitment after 24 hrs by Bright-Glo luminescence assay
Measurement: EC50 = 17378.01 nM (pChEMBL 4.760000228881836)
Descriptors: MW 206.31, ALogP 1.87, HBA 1, HBD 0, PSA 9.23, QED 0.69
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC23CCCN2CCC3)cc1F
InChIKey: XFWKBJBSEOZBRA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 430.96, ALogP 3.78, HBA 6, HBD 2, PSA 74.33, QED 0.73
Compound (SMILES): CNC(=O)c1ccc(Nc2nc(OC3CCCC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(OC)c1
InChIKey: CWJLAVRXVFHDSJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Affinity Biochemical interaction (LanthaScreen Eu kinase binding assay) EUB0000642a TTK
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 512.57, ALogP 5.51, HBA 8, HBD 3, PSA 127.19, QED 0.26
Compound (SMILES): COCC(=O)N1CCO[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)C1
InChIKey: LAUHLGUSVSJYCI-GOSISDBHSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of YES1 (unknown origin)
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 573.51, ALogP 3.33, HBA 9, HBD 2, PSA 136.97, QED 0.34
Compound (SMILES): Cc1n[nH]c2cc(Nc3nc(NC4CC4)c4occc4n3)ccc12
InChIKey: MDWXVGCLSBQVMP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.36, ALogP 3.73, HBA 6, HBD 3, PSA 91.66, QED 0.53
Compound (SMILES): C[N+](C)(C)CCc1ccc2c(c1)OCC2.O=C[O-]
InChIKey: TUUQWYATKPCDKK-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at recombinant human muscarinic M2 receptor expressed in HEK293 cells co-expressing beta-arrestin assessed as increase in beta-arrestin recruitment after 24 hrs by Bright-Glo luminescence assay
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 206.31, ALogP 1.87, HBA 1, HBD 0, PSA 9.23, QED 0.69
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC23CCCN2CCC3)cc1F
InChIKey: XFWKBJBSEOZBRA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 430.96, ALogP 3.78, HBA 6, HBD 2, PSA 74.33, QED 0.73
Compound (SMILES): CNC(=O)c1ccc(Nc2nc(OC3CCCC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(OC)c1
InChIKey: CWJLAVRXVFHDSJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Affinity Biochemical interaction (LanthaScreen Eu kinase binding assay) EUB0000642a CLK2
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 512.57, ALogP 5.51, HBA 8, HBD 3, PSA 127.19, QED 0.26
Compound (SMILES): COCC(=O)N1CCO[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)C1
InChIKey: LAUHLGUSVSJYCI-GOSISDBHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Btk Enzyme Activity Assay C: BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay. In this assay, the potency (IC50) of each compound was determined from an eleven point (1:3 serial dilution; final compound concentration range in assay from 1 μM to 0.017 nM) titration curve using the following outlined procedure. To each well of a black non-binding surface Corning 384-well microplate (Corning Catalog #3820), 5 nL of compound (2000 fold dilution in final assay volume of 10 μL) was dispensed, followed by the addition of 7.5 μL of 1× kinase buffer (50 mM Hepes 7.5, 10 mM MgCl2, 0.01% Brij-35, 1 mM EGTA, 0.05% BSA & 1 mM DTT) containing 5.09 pg/μL (66.67 pM) of BTK enzyme (recombinant protein from baculovirus-transfected Sf9 cells: full-length BTK, 6HIS-tag cleaved). Following a 60 minute compound & enzyme incubation, each reaction was initiated by the addition of 2.5 μL 1× kinase buffer containing 8 μM biotinylated A5 peptide (Biotin-EQEDEPEGDYFEWLE-NH2), and 100 μM ATP. The final reaction in each well of 10 μL consists of 50 pM hBTK, 2 μM biotin-A5-peptide, and 25 μM ATP. Phosphorylation reactions were allowed to proceed for 120 minutes. Reactions were immediately quenched by the addition of 20 uL of 1× quench buffer (15 mM EDTA, 25 mM Hepes 7.3, and 0.1% Triton X-100) containing detection reagents (0.626 nM of LANCE-Eu-W1024-anti-phospho Tyrosine antibody, PerkinElmer and 86.8 nM of Streptavidin-conjugated Dylight 650, Dyomics/ThermoFisher Scientific). After 60 minutes incubation with detection reagents, reaction plates were read on a PerkinElmer EnVision plate reader using standard TR-FRET protocol. Briefly, excitation of donor molecules (Eu-chelate:anti-phospho-antibody) with a laser light source at 337 nm produces energy that can be transferred to Dylight-650 acceptor molecules if this donor:acceptor pair is within close proximity. Fluorescence intensity at both 665 nm (acceptor) and 615 nm (donor) are measured and a TR-FRET ratio calculated for each well (acceptor intensity/donor intensity). IC50 values were determined by 4 parameter robust fit of TR-FRET ratio values vs. (Log10) compound concentrations.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 573.51, ALogP 3.33, HBA 9, HBD 2, PSA 136.97, QED 0.34
Compound (SMILES): Cc1n[nH]c2cc(Nc3nc(NC4CC4)c4occc4n3)ccc12
InChIKey: MDWXVGCLSBQVMP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.36, ALogP 3.73, HBA 6, HBD 3, PSA 91.66, QED 0.53
Compound (SMILES): C[N+](C)(C)CCc1ccc2c(c1)OCC2.O=C[O-]
InChIKey: TUUQWYATKPCDKK-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at recombinant human muscarinic M2 receptor expressed in CHO cells assessed as upregulation in ERK1/2 phosphorylation after 5 mins by alphascreen assay
Measurement: EC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 206.31, ALogP 1.87, HBA 1, HBD 0, PSA 9.23, QED 0.69
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC23CCCN2CCC3)cc1F
InChIKey: XFWKBJBSEOZBRA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5HT2B (unknown origin)
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 430.96, ALogP 3.78, HBA 6, HBD 2, PSA 74.33, QED 0.73
Compound (SMILES): CNC(=O)c1ccc(Nc2nc(OC3CCCC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(OC)c1
InChIKey: CWJLAVRXVFHDSJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Selectivity interaction (ActivX KiNative profiling assay (in HCT-116 cell line (CRL-1619))) EUB0000642a PIP4K2C
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 512.57, ALogP 5.51, HBA 8, HBD 3, PSA 127.19, QED 0.26
Compound (SMILES): Cc1n[nH]c2cc(Nc3nc(NC4CC4)c4occc4n3)ccc12
InChIKey: MDWXVGCLSBQVMP-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 320.36, ALogP 3.73, HBA 6, HBD 3, PSA 91.66, QED 0.53
Compound (SMILES): C[N+](C)(C)CCc1ccc2c(c1)OCC2.O=C[O-]
InChIKey: TUUQWYATKPCDKK-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at recombinant human muscarinic M2 receptor expressed in CHO cells assessed as upregulation in ERK1/2 phosphorylation after 5 mins by alphascreen assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 206.31, ALogP 1.87, HBA 1, HBD 0, PSA 9.23, QED 0.69
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC23CCCN2CCC3)cc1F
InChIKey: XFWKBJBSEOZBRA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q62205
Assay: Inhibition of recombinant mouse Nav1.7 expressed in HEK293 cells at -70 mV holding potential by patch clamp electrophysiology method
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 430.96, ALogP 3.78, HBA 6, HBD 2, PSA 74.33, QED 0.73
Compound (SMILES): CNC(=O)c1ccc(Nc2nc(OC3CCCC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(OC)c1
InChIKey: CWJLAVRXVFHDSJ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Selectivity interaction (ActivX KiNative profiling assay (in HCT-116 cell line (CRL-1619))) EUB0000642a CAMKK2
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 512.57, ALogP 5.51, HBA 8, HBD 3, PSA 127.19, QED 0.26
Compound (SMILES): Cc1n[nH]c2cc(Nc3nc(NC4CC4)c4occc4n3)ccc12
InChIKey: MDWXVGCLSBQVMP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.36, ALogP 3.73, HBA 6, HBD 3, PSA 91.66, QED 0.53
Compound (SMILES): C[N+](C)(C)CCc1ccc2c(c1)OCC2.O=C[O-]
InChIKey: TUUQWYATKPCDKK-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from alpha4beta2 nAChR expressed in human recombinant SH-SY5Y cell membranes after 120 mins
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 206.31, ALogP 1.87, HBA 1, HBD 0, PSA 9.23, QED 0.69
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC23CCCN2CCC3)cc1F
InChIKey: XFWKBJBSEOZBRA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q62205
Assay: Inhibition of Nav1.7 in mouse DRG neurons at -70 mV holding potential by patch clamp electrophysiology method
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 430.96, ALogP 3.78, HBA 6, HBD 2, PSA 74.33, QED 0.73
Compound (SMILES): CNC(=O)c1ccc(Nc2nc(OC3CCCC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(OC)c1
InChIKey: CWJLAVRXVFHDSJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Selectivity interaction (Enzymatic assay (Invitrogen)) EUB0000642a CLK3
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 512.57, ALogP 5.51, HBA 8, HBD 3, PSA 127.19, QED 0.26
Compound (SMILES): Cc1n[nH]c2cc(Nc3nc(NC4CC4)c4occc4n3)ccc12
InChIKey: MDWXVGCLSBQVMP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of Flt1(unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.36, ALogP 3.73, HBA 6, HBD 3, PSA 91.66, QED 0.53
Compound (SMILES): CNC(=O)c1ccc(Nc2nc(OC3CCCC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(OC)c1
InChIKey: CWJLAVRXVFHDSJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Selectivity interaction (Enzymatic assay (Invitrogen)) EUB0000642a DYRK1A
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 512.57, ALogP 5.51, HBA 8, HBD 3, PSA 127.19, QED 0.26
Compound (SMILES): Cc1n[nH]c2cc(Nc3nc(NC4CC4)c4occc4n3)ccc12
InChIKey: MDWXVGCLSBQVMP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of Fyn (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 = 5960 nM (pChEMBL 5.21999979019165)
Descriptors: MW 320.36, ALogP 3.73, HBA 6, HBD 3, PSA 91.66, QED 0.53
Compound (SMILES): CNC(=O)c1ccc(Nc2nc(OC3CCCC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(OC)c1
InChIKey: CWJLAVRXVFHDSJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Selectivity interaction (Enzymatic assay (Invitrogen)) EUB0000642a DYRK1B
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 512.57, ALogP 5.51, HBA 8, HBD 3, PSA 127.19, QED 0.26
Compound (SMILES): Cc1n[nH]c2cc(Nc3nc(NC4CC4)c4occc4n3)ccc12
InChIKey: MDWXVGCLSBQVMP-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 = 9960 nM (pChEMBL 5)
Descriptors: MW 320.36, ALogP 3.73, HBA 6, HBD 3, PSA 91.66, QED 0.53
Compound (SMILES): CNC(=O)c1ccc(Nc2nc(OC3CCCC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(OC)c1
InChIKey: CWJLAVRXVFHDSJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Selectivity interaction (Enzymatic assay (Invitrogen)) EUB0000642a DYRK3
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 512.57, ALogP 5.51, HBA 8, HBD 3, PSA 127.19, QED 0.26
Compound (SMILES): Cc1n[nH]c2cc(Nc3nc(NC4CC4)c4occc4n3)ccc12
InChIKey: MDWXVGCLSBQVMP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GSK3A (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.36, ALogP 3.73, HBA 6, HBD 3, PSA 91.66, QED 0.53
Compound (SMILES): CNC(=O)c1ccc(Nc2nc(OC3CCCC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(OC)c1
InChIKey: CWJLAVRXVFHDSJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Selectivity interaction (ActivX KiNative profiling assay (in HCT-116 cell line (CRL-1619))) EUB0000642a MAPK8
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 512.57, ALogP 5.51, HBA 8, HBD 3, PSA 127.19, QED 0.26