lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1cnn2c(NCc3cccnc3)cc(-c3ccc(-c4ccc(C(N)=O)cc4)cc3)nc12
InChIKey: RPLNBMNYYHMNRF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 448.53, ALogP 4.73, HBA 6, HBD 2, PSA 98.2, QED 0.38
Compound (SMILES): CN1CCN(C(=O)c2ccc3cc(CCNc4ncnc5ccc(C#N)cc45)ccc3c2)CC1
InChIKey: VNADJTWHOAMTLY-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of full length N-terminal GST/His6-tagged human CDK8 (M1 to Y463 residues)/N-terminal His6-tagged Cyc C (M1 to S283 residues) expressed in Sf9 insect cells at 1 uM using RBER-IRStide as substrate by filter binding assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 450.55, ALogP 3.7, HBA 6, HBD 1, PSA 85.15, QED 0.5
Compound (SMILES): CN1CCC[C@H]1[C@H]1COc2ccncc2O1
InChIKey: DQTOYLBCZLYHDG-JOYOIKCWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in HEK293 cells pretreated for 5 mins followed by [3H]epibatidine addition after overnight incubation by beta counter
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 220.27, ALogP 1.32, HBA 4, HBD 0, PSA 34.59, QED 0.71
Compound (SMILES): Clc1ccc2ncc(-c3cccnc3)n2n1
InChIKey: FFYSXJWQSSBECR-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 230.66, ALogP 2.44, HBA 4, HBD 0, PSA 43.08, QED 0.64
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1)c1n[nH]cc1Nc1ncnc2sccc12
InChIKey: WTKYHVUVQSLNBW-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of human CDK6/Cyclin D1 using RB protein as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 3.88 nM (pChEMBL 8.40999984741211)
Descriptors: MW 435.51, ALogP 3.24, HBA 8, HBD 3, PSA 108.06, QED 0.43
Compound (SMILES): COc1ccc2ncc(-c3ccnc(N)n3)n2n1
InChIKey: XLUOKXQFFGFGNB-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 242.24, ALogP 0.78, HBA 7, HBD 1, PSA 91.22, QED 0.71
Compound (SMILES): CCCC(=O)Nc1ccc(C(=O)NCC(C)C)cc1
InChIKey: RLBNKJYVIMMNGT-UHFFFAOYSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: Q08369
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 262.35, ALogP 2.81, HBA 2, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): O/N=C/c1cccc(-c2cnc3ccc(Cl)nn23)c1
InChIKey: WSUWIXYPBRLNOT-FRKPEAEDSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 272.7, ALogP 2.86, HBA 5, HBD 1, PSA 62.78, QED 0.44
Compound (SMILES): C[C@@H]1CN(c2nc(N3CCOCC3)c3sc(-c4ccc[nH]4)cc3n2)C[C@H](C)O1
InChIKey: HRRIWAIVLUGEOW-OKILXGFUSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of full length recombinant human N-terminal His-tagged PI3K p110alpha/p85alpha expressed in baculovirus using PIP2 as substrate after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 4185 nM (pChEMBL 5.380000114440918)
Descriptors: MW 399.52, ALogP 3.14, HBA 7, HBD 1, PSA 66.51, QED 0.73
Compound (SMILES): N#Cc1ccc(COc2ccc(C#Cc3ccc(C(F)(F)C(O)(Cn4cnnn4)c4ccc(F)cc4F)nc3)cc2)cc1
InChIKey: UDGASIIGNCBLSI-UHFFFAOYSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Aspergillus
UniProt: G4WW85
Assay: Binding affinity to Aspergillus fumigatus CYP51
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 584.53, ALogP 4.88, HBA 8, HBD 1, PSA 109.74, QED 0.2
Compound (SMILES): COc1cc2c(cc1OC)[C@H]1CCCN1CC2
InChIKey: MVIOZTSBCZNBFR-GFCCVEGCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 233.31, ALogP 2.4, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): COc1ccc2c(c1)CCN(C)C2
InChIKey: FXCIEQJPMSJEII-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 177.25, ALogP 1.68, HBA 2, HBD 0, PSA 12.47, QED 0.65
Compound (SMILES): COc1ccc2ncnc(Nc3c[nH]nc3C(=O)Nc3ccc(CN4CCOCC4)cc3)c2c1
InChIKey: UGZGQNGZCRYGKF-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/Cyclin A1 using histone H1 as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 459.51, ALogP 3.19, HBA 8, HBD 3, PSA 117.29, QED 0.39
Compound (SMILES): CCOC(=O)Nc1ccc2ncc(-c3cccc(Cl)c3)n2n1
InChIKey: DZYTUBQFYNVYGA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.75, ALogP 3.62, HBA 5, HBD 1, PSA 68.52, QED 0.8
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ncnc4sccc34)cc2)CC1
InChIKey: UDVJBRYBBSVDDS-UHFFFAOYSA-N
Target: CDK1/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1/Cyclin E using RB protein as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 448.56, ALogP 3.16, HBA 8, HBD 3, PSA 102.07, QED 0.42
Compound (SMILES): CCc1cc2c(Nc3c[nH]nc3C(=O)Nc3ccc(CN4CCOCC4)cc3)ncnc2s1
InChIKey: VUVZPZAXDNURQR-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/Cyclin A1 using histone H1 as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 463.57, ALogP 3.8, HBA 8, HBD 3, PSA 108.06, QED 0.38
Compound (SMILES): CC[C@H](CO)NC(=O)c1cccc(-c2cnc3ccc(Cl)nn23)c1
InChIKey: DPVHKRYDZPCZCT-CYBMUJFWSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.8, ALogP 2.55, HBA 5, HBD 2, PSA 79.52, QED 0.75
Compound (SMILES): O=C(Nc1ccc(CNC2CC2)cc1)c1n[nH]cc1Nc1ncnc2sccc12
InChIKey: NMWURSLYBLOJKP-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/Cyclin A1 using histone H1 as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 2.05 nM (pChEMBL 8.6899995803833)
Descriptors: MW 405.49, ALogP 3.66, HBA 7, HBD 4, PSA 107.62, QED 0.37
Compound (SMILES): O=Cc1cccc(-c2cnc3ccc(Cl)nn23)c1
InChIKey: WLUFZZMAAGDSJH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 257.68, ALogP 2.86, HBA 4, HBD 0, PSA 47.26, QED 0.66
Compound (SMILES): CC(=O)N[C@H]1CC[C@H](Nc2ncnc3c2ncn3[C@H]2C[C@@H](NC(=O)c3cccc(C)n3)C2)CC1
InChIKey: HHZHUPXWPPYGEU-UGLKCIBTSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/CyclinA (unknown origin) using ULingt-4E-BP as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 462.56, ALogP 2.52, HBA 8, HBD 3, PSA 126.72, QED 0.51
Compound (SMILES): CC[C@H](CO)NC(=O)c1cccc(-c2cnc3ccc(N[C@H](CC)CO)nn23)c1
InChIKey: KCXBBJNHGRCSQQ-IAGOWNOFSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.48, ALogP 2.08, HBA 7, HBD 4, PSA 111.78, QED 0.44
Compound (SMILES): CN1CCN(C(=O)c2ccc3cc(CCNc4ncnc5ccc(C#N)cc45)ccc3c2)CC1
InChIKey: VNADJTWHOAMTLY-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK19/Cyclin-C (unknown origin) in presence of [gamma33P]ATP by radiometric method
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 450.55, ALogP 3.7, HBA 6, HBD 1, PSA 85.15, QED 0.5
Compound (SMILES): Clc1ccc2ncc(-c3cccnc3)n2n1
InChIKey: FFYSXJWQSSBECR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 230.66, ALogP 2.44, HBA 4, HBD 0, PSA 43.08, QED 0.64
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1)c1n[nH]cc1Nc1ncnc2sccc12
InChIKey: WTKYHVUVQSLNBW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/Cyclin D1 using RB protein as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 435.51, ALogP 3.24, HBA 8, HBD 3, PSA 108.06, QED 0.43
Compound (SMILES): COc1ccc2ncc(-c3ccnc(N)n3)n2n1
InChIKey: XLUOKXQFFGFGNB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 242.24, ALogP 0.78, HBA 7, HBD 1, PSA 91.22, QED 0.71
Compound (SMILES): O/N=C/c1cccc(-c2cnc3ccc(Cl)nn23)c1
InChIKey: WSUWIXYPBRLNOT-FRKPEAEDSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 272.7, ALogP 2.86, HBA 5, HBD 1, PSA 62.78, QED 0.44
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1)c1n[nH]cc1Nc1ncnc2ccsc12
InChIKey: MQQJPZHXGJGMDE-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/Cyclin A1 using histone H1 as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 11.64 nM (pChEMBL 7.929999828338623)
Descriptors: MW 435.51, ALogP 3.24, HBA 8, HBD 3, PSA 108.06, QED 0.43
Compound (SMILES): COc1cc2c(cc1OC)[C@H]1CCCN1CC2
InChIKey: MVIOZTSBCZNBFR-GFCCVEGCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 233.31, ALogP 2.4, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): COc1ccc2c(c1)CCN(C)C2
InChIKey: FXCIEQJPMSJEII-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 177.25, ALogP 1.68, HBA 2, HBD 0, PSA 12.47, QED 0.65
Compound (SMILES): CCOC(=O)Nc1ccc2ncc(-c3cccc(Cl)c3)n2n1
InChIKey: DZYTUBQFYNVYGA-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells using CDK7/9-tide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.75, ALogP 3.62, HBA 5, HBD 1, PSA 68.52, QED 0.8
Compound (SMILES): CC[C@H](CO)NC(=O)c1cccc(-c2cnc3ccc(Cl)nn23)c1
InChIKey: DPVHKRYDZPCZCT-CYBMUJFWSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells using CDK7/9-tide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.8, ALogP 2.55, HBA 5, HBD 2, PSA 79.52, QED 0.75
Compound (SMILES): Cc1cc(NC2=NC[C@@]3(CN4CCC3CC4)O2)ncn1
InChIKey: IFNGNCGBQQUZPB-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha4beta2 nAChR (unknown origin) assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.34, ALogP 1.05, HBA 6, HBD 1, PSA 62.64, QED 0.83
Compound (SMILES): CNC(=O)c1ccc(Oc2sc(C(N)=O)c3c2-c2sncc2CC3)cn1
InChIKey: NZIVBHCIRGQSRI-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of kinase tracer-236 binding to GST-tagged CDK8/CyclinC (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 386.46, ALogP 2.62, HBA 7, HBD 2, PSA 107.2, QED 0.72
Compound (SMILES): O=Cc1cccc(-c2cnc3ccc(Cl)nn23)c1
InChIKey: WLUFZZMAAGDSJH-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells using CDK7/9-tide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 257.68, ALogP 2.86, HBA 4, HBD 0, PSA 47.26, QED 0.66
Compound (SMILES): CC[C@H](CO)NC(=O)c1cccc(-c2cnc3ccc(N[C@H](CC)CO)nn23)c1
InChIKey: KCXBBJNHGRCSQQ-IAGOWNOFSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells using CDK7/9-tide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.48, ALogP 2.08, HBA 7, HBD 4, PSA 111.78, QED 0.44
Compound (SMILES): Clc1ccc2ncc(-c3cccnc3)n2n1
InChIKey: FFYSXJWQSSBECR-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells using CDK7/9-tide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 230.66, ALogP 2.44, HBA 4, HBD 0, PSA 43.08, QED 0.64
Compound (SMILES): COc1ccc2ncc(-c3ccnc(N)n3)n2n1
InChIKey: XLUOKXQFFGFGNB-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells using CDK7/9-tide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 242.24, ALogP 0.78, HBA 7, HBD 1, PSA 91.22, QED 0.71
Compound (SMILES): O/N=C/c1cccc(-c2cnc3ccc(Cl)nn23)c1
InChIKey: WSUWIXYPBRLNOT-FRKPEAEDSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells using CDK7/9-tide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 272.7, ALogP 2.86, HBA 5, HBD 1, PSA 62.78, QED 0.44
Compound (SMILES): CC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCN(C)CC4)cc(C(C)(C)C)c3)ccc21
InChIKey: NVSACWLSRUGEMJ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human full length His-tagged Bcr-Abl fusion protein cytoplasmic domain expressed in baculovirus expression system using tyrosine-2 as substrate measured after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 512.7, ALogP 4.9, HBA 6, HBD 1, PSA 64.6, QED 0.52
Compound (SMILES): Clc1cnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)cn1
InChIKey: OOBAKOVFHQMAIS-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha4beta2 nAChR (unknown origin) assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.76, ALogP 1.39, HBA 6, HBD 1, PSA 62.64, QED 0.85
Compound (SMILES): COc1cc2c(cc1OC)[C@H]1CCCN1CC2
InChIKey: MVIOZTSBCZNBFR-GFCCVEGCSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 233.31, ALogP 2.4, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): COc1ccc2c(c1)CCN(C)C2
InChIKey: FXCIEQJPMSJEII-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q8R493
Assay: Antagonist activity at mouse alpha4beta2 nAChR expressed in HEK293 cells assessed as inhibition of (S)-nicotine-induced current response measured up to 90 secs by FMP assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 177.25, ALogP 1.68, HBA 2, HBD 0, PSA 12.47, QED 0.65
Compound (SMILES): CC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCCN(C)CC4)cc(C(F)(F)F)c3)ccc21
InChIKey: DDPFCUXJEFSBMK-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human full length His-tagged Bcr-Abl fusion protein cytoplasmic domain expressed in baculovirus expression system using tyrosine-2 as substrate measured after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 538.62, ALogP 5.01, HBA 6, HBD 1, PSA 64.6, QED 0.49
Compound (SMILES): Cc1cc(NC2=NC[C@@]3(CN4CCC3CC4)O2)ncn1
InChIKey: IFNGNCGBQQUZPB-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at alpha3beta4 nAChR (unknown origin) assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.34, ALogP 1.05, HBA 6, HBD 1, PSA 62.64, QED 0.83
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1)c1n[nH]cc1Nc1ncnc2sccc12
InChIKey: WTKYHVUVQSLNBW-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/Cyclin A1 using histone H1 as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 3.36 nM (pChEMBL 8.470000267028809)
Descriptors: MW 435.51, ALogP 3.24, HBA 8, HBD 3, PSA 108.06, QED 0.43
Compound (SMILES): Clc1cnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)cn1
InChIKey: OOBAKOVFHQMAIS-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at alpha3beta4 nAChR (unknown origin) assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.76, ALogP 1.39, HBA 6, HBD 1, PSA 62.64, QED 0.85
Compound (SMILES): COc1cc2c(cc1OC)[C@H]1CCCN1CC2
InChIKey: MVIOZTSBCZNBFR-GFCCVEGCSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q8R493
Assay: Antagonist activity at mouse alpha4beta2 nAChR expressed in HEK293 cells assessed as inhibition of (S)-nicotine-induced current response measured up to 90 secs by FMP assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 233.31, ALogP 2.4, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): COc1ccc2c(c1)CCN(C)C2
InChIKey: FXCIEQJPMSJEII-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as inhibition of (S)-nicotine-induced current response measured up to 90 secs by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 177.25, ALogP 1.68, HBA 2, HBD 0, PSA 12.47, QED 0.65
Compound (SMILES): Cc1cc(NC2=NC[C@@]3(CN4CCC3CC4)O2)ncn1
InChIKey: IFNGNCGBQQUZPB-AWEZNQCLSA-N
Target: Nicotinic acetylcholine receptor alpha-1/beta-1/delta/epsilon (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Agonist activity at alpha1beta1deltaepsilon nAChR (unknown origin) assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.34, ALogP 1.05, HBA 6, HBD 1, PSA 62.64, QED 0.83
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4ccccc4F)cc23)CC[C@]1(C)N
InChIKey: UXGFDBCIDTZXGM-GCJKJVERSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK3 in human whole blood assessed as reduction in IL-2 induced IFN-gamma production after 18 hrs by ELISA
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 395.48, ALogP 3.56, HBA 5, HBD 3, PSA 98.44, QED 0.63
Compound (SMILES): COc1cccc(-c2cc3c(N[C@@H]4CC[C@](C)(N)C4(C)C)c(C(N)=O)cnn3c2)c1
InChIKey: FXDHXSDKRXMBJF-XXBNENTESA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK3 in human whole blood assessed as reduction in IL-2 induced IFN-gamma production after 18 hrs by ELISA
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 407.52, ALogP 3.43, HBA 6, HBD 3, PSA 107.67, QED 0.6
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4cccc(Cl)c4)cc23)CC[C@]1(C)N
InChIKey: CKMCHFATUIBECF-GCJKJVERSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK3 in human whole blood assessed as reduction in IL-2 induced IFN-gamma production after 18 hrs by ELISA
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 411.94, ALogP 4.07, HBA 5, HBD 3, PSA 98.44, QED 0.6
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ncnc4[nH]ccc34)cc2)CC1
InChIKey: VXLAKHWYGRKCGI-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of human CDK6/Cyclin D1 using RB protein as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 1.96 nM (pChEMBL 8.710000038146973)
Descriptors: MW 431.5, ALogP 2.42, HBA 7, HBD 4, PSA 117.86, QED 0.37
Compound (SMILES): CC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCN(C)CC4)cc(C(C)(C)C)c3)ccc21
InChIKey: NVSACWLSRUGEMJ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Lantha Screen Eu Kinase Activity Assay: The effects of compounds on the kinases DDR1 and DDR2 were assessed by using a Lantha Screen Eu kinase activity assay technology (Invitrogen, USA). Kinase reactions are performed in a 10 uL volume in low-volume 384-well plates. The kinases in reaction buffer consist of 50 mM HEPES pH 7.5, 0.01% BRU-35, 10 mM MgCl2, and 1 mM EGTA, the concentration of Fluorescein-Poly GAT substrate (Invitrogen, USA) in the assay is 100 nM. Kinase reactions were initiated with the addition of 100 nM ATP in the presence of serials of dilutions of compounds. The reactions were allowed to proceed for 1 h at room temperature before a 10 uL preparation of EDTA (20 mM) and Eu-labeled antibody (4 nM) in TR-FRET dilution buffer are added. The final concentration of antibody in the assay well is 2 nM, and the final concentration of EDTA is 10 mM. The plate is allowed to incubate at room temperature for one more hour before the TR-FRET emission ratios of 665 nm/340 nm were acquired on a PerkinElmer EnVision multilabel reader (Perkin-Elmer, Inc.). Data analysis and curve fitting were performed using GraphPad Prism4 software, resulting in the half maximal inhibitory concentration (IC50) shown in table 1. The functional assays of compounds on the kinase activities of c-kit and Abl were determined using the FRET-based Z'-Lyte assay system according to the manufacturer's instructions (Invitrogen, USA). Tyrosine 2 peptide was used as Abl substrate, and Ser/Thr 6 peptide was used as the substrate for c-kit. The reactions were carried out in 384-well plates in a 10 uL of reaction volume with appropriate amount of kinases in 50 mM HEPES (pH 7.5), 10 Mm MgCl2, 1 mM EGTA, and 0.01% Brij-35. The reactions were incubated 1 h at room temperature in the presence of 2 uM of substrate with 10 uM of ATP (for Abl1 assays) or 300 uM of ATP (kit assay) and in the presence of various concentrations of the compounds.
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 512.7, ALogP 4.9, HBA 6, HBD 1, PSA 64.6, QED 0.52
Compound (SMILES): Clc1cnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)cn1
InChIKey: OOBAKOVFHQMAIS-ZDUSSCGKSA-N
Target: Nicotinic acetylcholine receptor alpha-1/beta-1/delta/epsilon (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Agonist activity at alpha1beta1deltaepsilon nAChR (unknown origin) assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.76, ALogP 1.39, HBA 6, HBD 1, PSA 62.64, QED 0.85
Compound (SMILES): COc1cc2c(cc1OC)[C@H]1CCCN1CC2
InChIKey: MVIOZTSBCZNBFR-GFCCVEGCSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as inhibition of (S)-nicotine-induced current response measured up to 90 secs by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 233.31, ALogP 2.4, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ncnc4sccc34)cc2)CC1
InChIKey: UDVJBRYBBSVDDS-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of human CDK6/Cyclin D1 using RB protein as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 4.24 nM (pChEMBL 8.369999885559082)
Descriptors: MW 448.56, ALogP 3.16, HBA 8, HBD 3, PSA 102.07, QED 0.42
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ncnc4[nH]ccc34)cc2)CC1
InChIKey: VXLAKHWYGRKCGI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/Cyclin D1 using RB protein as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 431.5, ALogP 2.42, HBA 7, HBD 4, PSA 117.86, QED 0.37
Compound (SMILES): N#Cc1ccc(COc2ccc(C#Cc3ccc(C(F)(F)C(O)(Cn4cnnn4)c4ccc(F)cc4F)nc3)cc2)cc1
InChIKey: UDGASIIGNCBLSI-UHFFFAOYSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Aspergillus
UniProt: B8NUK6
Assay: Binding affinity to Aspergillus fumigatus CYP51
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 584.53, ALogP 4.88, HBA 8, HBD 1, PSA 109.74, QED 0.2
Compound (SMILES): Cc1cc(NC2=NC[C@@]3(CN4CCC3CC4)O2)ncn1
InChIKey: IFNGNCGBQQUZPB-AWEZNQCLSA-N
Target: Nicotinic acetylcholine receptor alpha-1/beta-1/delta/epsilon (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Agonist activity at alpha1beta1deltaepsilon nAChR (unknown origin) assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.34, ALogP 1.05, HBA 6, HBD 1, PSA 62.64, QED 0.83
Compound (SMILES): Clc1cnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)cn1
InChIKey: OOBAKOVFHQMAIS-ZDUSSCGKSA-N
Target: Nicotinic acetylcholine receptor alpha-1/beta-1/delta/epsilon (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Agonist activity at alpha1beta1deltaepsilon nAChR (unknown origin) assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.76, ALogP 1.39, HBA 6, HBD 1, PSA 62.64, QED 0.85
Compound (SMILES): Cc1cc(NC2=NC[C@@]3(CN4CCC3CC4)O2)ncn1
InChIKey: IFNGNCGBQQUZPB-AWEZNQCLSA-N
Target: Nicotinic acetylcholine receptor alpha-1/beta-1/delta/epsilon (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Agonist activity at alpha1beta1deltaepsilon nAChR (unknown origin) assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.34, ALogP 1.05, HBA 6, HBD 1, PSA 62.64, QED 0.83
Compound (SMILES): Clc1cnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)cn1
InChIKey: OOBAKOVFHQMAIS-ZDUSSCGKSA-N
Target: Nicotinic acetylcholine receptor alpha-1/beta-1/delta/epsilon (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Agonist activity at alpha1beta1deltaepsilon nAChR (unknown origin) assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.76, ALogP 1.39, HBA 6, HBD 1, PSA 62.64, QED 0.85
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCN1CCN(C)CC1
InChIKey: NTGOHUNWBPPUHN-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P33176
Assay: Inhibition of recombinant KIF5B/RET (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.51, ALogP 3.16, HBA 8, HBD 2, PSA 82.98, QED 0.58
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: PZSVADNOJUBASZ-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P33176
Assay: Inhibition of recombinant KIF5B/RET (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 455.53, ALogP 3.55, HBA 8, HBD 2, PSA 82.98, QED 0.5
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCN1CCOCC1
InChIKey: NRGSUVYFUYOHAT-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P33176
Assay: Inhibition of recombinant KIF5B/RET (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.46, ALogP 3.25, HBA 8, HBD 2, PSA 88.97, QED 0.59
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCCN1CCOCC1
InChIKey: FMAHZHHLELDKFL-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P33176
Assay: Inhibition of recombinant KIF5B/RET (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 442.49, ALogP 3.64, HBA 8, HBD 2, PSA 88.97, QED 0.51
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCN1CCS(=O)(=O)CC1
InChIKey: SBXFXKJOURISNO-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P33176
Assay: Inhibition of recombinant KIF5B/RET (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.53, ALogP 2.64, HBA 9, HBD 2, PSA 113.88, QED 0.53
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCCN1CCS(=O)(=O)CC1
InChIKey: WNRKQKKKUPEFMB-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P33176
Assay: Inhibition of recombinant KIF5B/RET (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.56, ALogP 3.03, HBA 9, HBD 2, PSA 113.88, QED 0.46
Compound (SMILES): CC(C)c1c(NC(=O)Nc2cnc(N3CCCS3(=O)=O)c(C(F)(F)F)c2)cnc2cc(Cl)nn12
InChIKey: DLBQBILEQBRONY-UHFFFAOYSA-N
Target: Baculoviral IAP repeat-containing protein 3/Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Inhibition of cIAP2-MALT1 (unknown origin) expressed in HEK293 cells assessed as inhibition of NFkappaB signaling after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.054 nM (pChEMBL 10.270000457763672)
Descriptors: MW 517.92, ALogP 4.1, HBA 7, HBD 2, PSA 121.59, QED 0.54
Compound (SMILES): O=C(Nc1cnc(-n2nccn2)c(C(F)(F)F)c1)Nc1cnc2cc(Cl)nn2c1C1CCCO1
InChIKey: JPJNJCRHXRRUBG-UHFFFAOYSA-N
Target: Baculoviral IAP repeat-containing protein 3/Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Inhibition of cIAP2-MALT1 (unknown origin) expressed in HEK293 cells assessed as inhibition of NFkappaB signaling after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.117 nM (pChEMBL 9.930000305175781)
Descriptors: MW 493.84, ALogP 3.87, HBA 9, HBD 2, PSA 124.15, QED 0.44
Compound (SMILES): COCC(c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12)C1CC1
InChIKey: ZBPMJTCUOXGGGP-UHFFFAOYSA-N
Target: Baculoviral IAP repeat-containing protein 3/Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Inhibition of cIAP2-MALT1 (unknown origin) expressed in HEK293 cells assessed as inhibition of NFkappaB signaling after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.084 nM (pChEMBL 10.079999923706055)
Descriptors: MW 488.34, ALogP 3.8, HBA 9, HBD 2, PSA 124.15, QED 0.41
Compound (SMILES): CC(C)c1c(NC(=O)Nc2ccc(-n3cc(CN)cn3)c(Cl)c2)cnc2cc(Cl)nn12
InChIKey: OZELESYVBXOCIX-UHFFFAOYSA-N
Target: Baculoviral IAP repeat-containing protein 3/Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Inhibition of cIAP2-MALT1 (unknown origin) expressed in HEK293 cells assessed as inhibition of NFkappaB signaling after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 459.34, ALogP 4.45, HBA 7, HBD 3, PSA 115.16, QED 0.41
Compound (SMILES): C[C@H](Nc1cc(N)ncn1)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: SHJODPYGORUSCF-LBPRGKRZSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 392.85, ALogP 3.58, HBA 7, HBD 2, PSA 98.72, QED 0.55
Compound (SMILES): C[C@H](Nc1ccncn1)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: GKRKBAUXKMGSPH-ZDUSSCGKSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 377.83, ALogP 4, HBA 6, HBD 1, PSA 72.7, QED 0.58
Compound (SMILES): C[C@H](Nc1ncncc1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: FCOPBIZWYDIOOE-ZDUSSCGKSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 402.85, ALogP 3.87, HBA 7, HBD 1, PSA 96.49, QED 0.56
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: UUBRXVROYUUZMP-LBPRGKRZSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 417.86, ALogP 3.46, HBA 8, HBD 2, PSA 122.51, QED 0.52
Compound (SMILES): C[C@H](Nc1ccnc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: DCTUZISSTDPNEW-ZDUSSCGKSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 416.87, ALogP 4.06, HBA 7, HBD 2, PSA 109.62, QED 0.52
Compound (SMILES): C[C@H](Nc1nc(N)ncc1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: IGEIMMZMYKOICE-LBPRGKRZSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 417.86, ALogP 3.46, HBA 8, HBD 2, PSA 122.51, QED 0.52
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C(N)=O)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: CINRBIOQNVSJBW-NSHDSACASA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 435.88, ALogP 2.68, HBA 8, HBD 3, PSA 141.81, QED 0.44
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C(F)(F)F)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: YHGCLGSLJKRKGS-NSHDSACASA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 460.85, ALogP 4.6, HBA 7, HBD 2, PSA 98.72, QED 0.46
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2c(F)cccc2c(=O)n1-c1cc(F)cc(F)c1
InChIKey: LNBHXTDMECEMLZ-VIFPVBQESA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 452.4, ALogP 2.8, HBA 9, HBD 3, PSA 148.53, QED 0.43
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2c(C#N)cccc2c(=O)n1-c1cc(F)cc(F)c1
InChIKey: UBTRZKPGVZJIHH-JTQLQIEISA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 459.42, ALogP 2.53, HBA 10, HBD 3, PSA 172.32, QED 0.41
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(Cl)cc3)cnc(N)c2s1
InChIKey: ZMWFSXAKXCNWGH-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 319.77, ALogP 3.42, HBA 5, HBD 2, PSA 91.23, QED 0.77
Compound (SMILES): O=C(NC1CC1)c1cc2c(Oc3ccc(Cl)cc3)cncc2s1
InChIKey: MKEABIJFHUEATP-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 344.82, ALogP 4.63, HBA 4, HBD 1, PSA 51.22, QED 0.75
Compound (SMILES): CC(C)NC(=O)c1cc2c(Oc3ccc(Cl)cc3)cncc2s1
InChIKey: XMIBQFKFHHNBRI-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 346.84, ALogP 4.88, HBA 4, HBD 1, PSA 51.22, QED 0.73
Compound (SMILES): CC(=O)c1cc2c(Oc3ccc(Cl)cc3)cncc2s1
InChIKey: ASXKBNMXEWJZGS-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 303.77, ALogP 4.94, HBA 4, HBD 0, PSA 39.19, QED 0.64
Compound (SMILES): CCC(=O)c1cc2c(Oc3ccc(Cl)cc3)cncc2s1
InChIKey: GQOIDSKRGWWFDU-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 317.8, ALogP 5.33, HBA 4, HBD 0, PSA 39.19, QED 0.61
Compound (SMILES): O=C(c1cc2c(Oc3ccc(Cl)cc3)cncc2s1)C1CC1
InChIKey: LGCGYNVLQBBQDK-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 329.81, ALogP 5.33, HBA 4, HBD 0, PSA 39.19, QED 0.61
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(I)cc3)cncc2s1
InChIKey: QHMOZKVAGIEXJR-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 410.24, ALogP 4.05, HBA 4, HBD 1, PSA 51.22, QED 0.66
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(OC(F)(F)F)cc3)cncc2s1
InChIKey: VTYUGUKLRVNFAA-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 354.31, ALogP 4.09, HBA 5, HBD 1, PSA 74.44, QED 0.77
Compound (SMILES): NC(=O)c1ccc(Oc2cncc3sc(C(N)=O)cc23)cc1
InChIKey: PKNQYZOKNCUDHE-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 313.34, ALogP 2.29, HBA 5, HBD 2, PSA 108.3, QED 0.77
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(Cl)cc3)cnc(F)c2s1
InChIKey: BGVARKGXOUTVCM-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 322.75, ALogP 3.98, HBA 4, HBD 1, PSA 65.21, QED 0.74
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(Cl)cc3)cnc(Cl)c2s1
InChIKey: NLYNEHVCNWNHNP-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 339.2, ALogP 4.49, HBA 4, HBD 1, PSA 65.21, QED 0.71
Compound (SMILES): Cc1c(N)ncnc1N[C@@H](C)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: RNBRCGGCKZQCGR-ZDUSSCGKSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 406.88, ALogP 3.89, HBA 7, HBD 2, PSA 98.72, QED 0.53
Compound (SMILES): COc1c(N)ncnc1N[C@@H](C)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: BTLDJJZRLYTECO-LBPRGKRZSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 422.88, ALogP 3.59, HBA 8, HBD 2, PSA 107.95, QED 0.51
Compound (SMILES): C#Cc1c(N)ncnc1N[C@@H](C)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: FAEMSSOQBTUSCD-ZDUSSCGKSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 416.87, ALogP 3.57, HBA 7, HBD 2, PSA 98.72, QED 0.49
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#Cc1ccccc1)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: GUENWZOBCBBZGU-SFHVURJKSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 492.97, ALogP 4.98, HBA 7, HBD 2, PSA 98.72, QED 0.34
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#Cc1cccnc1)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: IYXBJXAFHFBNJU-KRWDZBQOSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 493.96, ALogP 4.38, HBA 8, HBD 2, PSA 111.61, QED 0.36