lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(c2ncc(NC3=N/C(=C\c4ccc5ncsc5c4)C(=O)N3)cn2)CC1
InChIKey: OWDVXJJCVWTPPW-PXNMLYILSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal GST/His6-fused human full length GSK-3-beta (1 to 420 residues) expressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 1185 nM (pChEMBL 5.929999828338623)
Descriptors: MW 420.5, ALogP 1.78, HBA 9, HBD 2, PSA 98.64, QED 0.62
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@H](C)C2CCN(C)CC2)ccc1NC(=O)c1ccccc1C
InChIKey: PDAOEKSLYKFTKF-GOSISDBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4-M (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.59, ALogP 3.56, HBA 4, HBD 2, PSA 78.51, QED 0.74
Compound (SMILES): O=C1NC(Nc2cncnc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: KQZBWTMAFLOSPA-BASWHVEKSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal GST/His6-fused human full length GSK-3-beta (1 to 420 residues) expressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 322.35, ALogP 2.03, HBA 7, HBD 2, PSA 92.16, QED 0.7
Compound (SMILES): Cn1ccc(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)n1
InChIKey: QNWARURWFRZNNO-WDZFZDKYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal GST/His6-fused human full length GSK-3-beta (1 to 420 residues) expressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 2577 nM (pChEMBL 5.590000152587891)
Descriptors: MW 324.37, ALogP 1.97, HBA 7, HBD 2, PSA 84.2, QED 0.71
Compound (SMILES): COc1c(OCC2CC2)cc2oc3cc4c(c(OCc5ccncc5)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIKey: ZMZGFAGXALOLIK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 553.66, ALogP 7.41, HBA 7, HBD 0, PSA 80.02, QED 0.16
Compound (SMILES): CC(C)C[C@@H](CO)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: YSBCFQVEEKUZSU-JVXNRYDGSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal GST/His6-fused human full length GSK-3-beta (1 to 420 residues) expressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 9375 nM (pChEMBL 5.03000020980835)
Descriptors: MW 344.44, ALogP 2.12, HBA 6, HBD 3, PSA 86.61, QED 0.73
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1ccc(C(=O)NO)cc1
InChIKey: JUIHREVFVXLZPR-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) incubated for 40 mins in presence of ATP by Kinase-glo luminescent assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 448.53, ALogP 3.87, HBA 8, HBD 4, PSA 111.64, QED 0.29
Compound (SMILES): C[C@H]1CCN1c1nc(N2CC[C@H](CCC(=O)O)C2)c2c(n1)C(F)(F)CC2
InChIKey: AIYUIFPRCKEHOE-RYUDHWBXSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Time dependent inhibition of CYP2C9 in human liver microsomes at 10 uM preincubated for 30 mins followed by substrate addition and measured after 15 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.41, ALogP 2.8, HBA 5, HBD 1, PSA 69.56, QED 0.86
Compound (SMILES): CCc1cccc(N2CCN(CC[C@H]3CC[C@H](NC(=O)COC)CC3)CC2)c1Cl
InChIKey: YFCLKFMYEUGDOO-KESTWPANSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-5-HT from 5HT2C receptor in HEK293 cell membranes by scintillation counting method
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 422.01, ALogP 3.74, HBA 4, HBD 1, PSA 44.81, QED 0.69
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(C[C@@H]2NC(=O)C[C@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC2=O)cc1
InChIKey: FXYDXLJEJBXFBD-COJYKABBSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Binding affinity to alpha5beta1 integrin receptor (unknown origin) preincubated for 30 mins followed by 30 mins incubation in fibronectin coated wells by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 737.81, ALogP 1.27, HBA 8, HBD 9, PSA 261.23, QED 0.17
Compound (SMILES): O=C1NC(NC2CCCCCC2)=N/C1=C\c1ccc2[nH]cnc2c1
InChIKey: XXIXFZAUCITSCM-YBEGLDIGSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal GST/His6-fused human full length GSK-3-beta (1 to 420 residues) expressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.4, ALogP 2.7, HBA 4, HBD 3, PSA 82.17, QED 0.59
Compound (SMILES): Cn1cc2cc(/C=C3\N=C(NC45CC6CC(CC(C6)C4)C5)NC3=O)ccc2n1
InChIKey: CIICGXXZCWRFQE-UWVJOHFNSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal GST/His6-fused human full length GSK-3-beta (1 to 420 residues) expressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.48, ALogP 2.96, HBA 5, HBD 2, PSA 71.31, QED 0.79
Compound (SMILES): O=C1NC(NC2CCCCCC2)=N/C1=C\c1ccc2scnc2c1
InChIKey: CXRDTOPRYXCMRJ-GDNBJRDFSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal GST/His6-fused human full length GSK-3-beta (1 to 420 residues) expressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.45, ALogP 3.44, HBA 5, HBD 2, PSA 66.38, QED 0.65
Compound (SMILES): CO[C@@H]1CCC[C@H]1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: QTRZNDLLYHSJSH-VMNIFKSYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal GST/His6-fused human full length GSK-3-beta (1 to 420 residues) expressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 342.42, ALogP 2.28, HBA 6, HBD 2, PSA 75.61, QED 0.84
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@H](C)C2CCN(C)CC2)ccc1NC(=O)c1ccccc1C
InChIKey: PDAOEKSLYKFTKF-GOSISDBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 429.59, ALogP 3.56, HBA 4, HBD 2, PSA 78.51, QED 0.74
Compound (SMILES): COc1c(OCC2CC2)cc2oc3cc4c(c(OCc5ccncc5)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIKey: ZMZGFAGXALOLIK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 in human hepatocytes
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 553.66, ALogP 7.41, HBA 7, HBD 0, PSA 80.02, QED 0.16
Compound (SMILES): CC(C)C[C@@H](CO)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: YSBCFQVEEKUZSU-JVXNRYDGSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 38.7 nM (pChEMBL 7.409999847412109)
Descriptors: MW 344.44, ALogP 2.12, HBA 6, HBD 3, PSA 86.61, QED 0.73
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1ccc(C(=O)NO)cc1
InChIKey: JUIHREVFVXLZPR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin) incubated for 40 mins in presence of ATP by Kinase-glo luminescent assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 448.53, ALogP 3.87, HBA 8, HBD 4, PSA 111.64, QED 0.29
Compound (SMILES): C[C@H]1CCN1c1nc(N2CC[C@H](CCC(=O)O)C2)c2c(n1)C(F)(F)CC2
InChIKey: AIYUIFPRCKEHOE-RYUDHWBXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by manual-patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.41, ALogP 2.8, HBA 5, HBD 1, PSA 69.56, QED 0.86
Compound (SMILES): COc1c(OCC2CC2)cc2oc3cc4c(c(OCc5ccncc5)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIKey: ZMZGFAGXALOLIK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 in human hepatocytes
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 553.66, ALogP 7.41, HBA 7, HBD 0, PSA 80.02, QED 0.16
Compound (SMILES): CC(C)C[C@@H](CO)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: YSBCFQVEEKUZSU-JVXNRYDGSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 344.44, ALogP 2.12, HBA 6, HBD 3, PSA 86.61, QED 0.73
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1ccc(C(=O)NO)cc1
InChIKey: JUIHREVFVXLZPR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) incubated for 40 mins in presence of ATP by Kinase-glo luminescent assay
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 448.53, ALogP 3.87, HBA 8, HBD 4, PSA 111.64, QED 0.29
Compound (SMILES): C[C@H]1CCN1c1nc(N2CC[C@H](CCC(=O)O)C2)c2c(n1)C(F)(F)CC2
InChIKey: AIYUIFPRCKEHOE-RYUDHWBXSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 by manual-patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.41, ALogP 2.8, HBA 5, HBD 1, PSA 69.56, QED 0.86
Compound (SMILES): COc1c(OCC2CC2)cc2oc3cc4c(c(OCc5ccncc5)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIKey: ZMZGFAGXALOLIK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 in human hepatocytes
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 553.66, ALogP 7.41, HBA 7, HBD 0, PSA 80.02, QED 0.16
Compound (SMILES): CC(C)C[C@@H](CO)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: YSBCFQVEEKUZSU-JVXNRYDGSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 38.1 nM (pChEMBL 7.420000076293945)
Descriptors: MW 344.44, ALogP 2.12, HBA 6, HBD 3, PSA 86.61, QED 0.73
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1ccc(C(=O)NO)cc1
InChIKey: JUIHREVFVXLZPR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human MDA-MB-231 cells assessed as decrease in MCL-1 protein level incubated for 24 hrs by Western blot analysis
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 448.53, ALogP 3.87, HBA 8, HBD 4, PSA 111.64, QED 0.29
Compound (SMILES): COc1c(OCC2CC2)cc2oc3cc4c(c(OCc5ccncc5)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIKey: ZMZGFAGXALOLIK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 in human hepatocytes
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 553.66, ALogP 7.41, HBA 7, HBD 0, PSA 80.02, QED 0.16
Compound (SMILES): CC(C)C[C@@H](CO)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: YSBCFQVEEKUZSU-JVXNRYDGSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.44, ALogP 2.12, HBA 6, HBD 3, PSA 86.61, QED 0.73
Compound (SMILES): CC(C)C[C@@H](CO)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: YSBCFQVEEKUZSU-JVXNRYDGSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human recombinant CLK2 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 91.4 nM (pChEMBL 7.039999961853027)
Descriptors: MW 344.44, ALogP 2.12, HBA 6, HBD 3, PSA 86.61, QED 0.73
Compound (SMILES): CC(C)C[C@@H](CO)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: YSBCFQVEEKUZSU-JVXNRYDGSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human recombinant CLK3 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 473.9 nM (pChEMBL 6.320000171661377)
Descriptors: MW 344.44, ALogP 2.12, HBA 6, HBD 3, PSA 86.61, QED 0.73
Compound (SMILES): CC(C)C[C@@H](CO)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: YSBCFQVEEKUZSU-JVXNRYDGSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant DYRK2 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 2843 nM (pChEMBL 5.550000190734863)
Descriptors: MW 344.44, ALogP 2.12, HBA 6, HBD 3, PSA 86.61, QED 0.73
Compound (SMILES): CC(C)C[C@@H](CO)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: YSBCFQVEEKUZSU-JVXNRYDGSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of human recombinant DYRK3 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 493.4 nM (pChEMBL 6.309999942779541)
Descriptors: MW 344.44, ALogP 2.12, HBA 6, HBD 3, PSA 86.61, QED 0.73
Compound (SMILES): CC(C)C[C@@H](CO)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: YSBCFQVEEKUZSU-JVXNRYDGSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR20
Assay: Inhibition of human recombinant DYRK4 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 5177 nM (pChEMBL 5.289999961853027)
Descriptors: MW 344.44, ALogP 2.12, HBA 6, HBD 3, PSA 86.61, QED 0.73
Compound (SMILES): CCc1cc2c(cc1Cl)nc1c(=O)[nH]c(=O)nc-1n2CCOCC(C)C
InChIKey: IOHJEWFKBRNJIO-UHFFFAOYSA-N
Target: HAT1/Rbap46 (PROTEIN COMPLEX), Homo sapiens
UniProt: O14929
Assay: Inhibition of C-terminal FLAG tagged full length human HAT1/Rbap46 transfected in HEK293F cells using histone H4 peptide as substrate and 4-pentynoyl-CoA as cofactor preincubated for 10 mins followed by 4-pentynoyl-CoA addition and measured after 1 hr by amplex red dye based fluorescence analysis
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 376.84, ALogP 2.47, HBA 6, HBD 1, PSA 89.87, QED 0.53
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5ccnc(NC(=O)C6CC6)c5)cc24)CCC3)C1
InChIKey: VSTGREJEJAWCOE-FERBBOLQSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human full length CDK2/CyclinA2 by ADP-Glo kinase assay
Measurement: IC50 = 251.8 nM (pChEMBL 6.599999904632568)
Descriptors: MW 413.53, ALogP 3.67, HBA 5, HBD 2, PSA 84.14, QED 0.68
Compound (SMILES): Cc1c(CN2C(=O)c3ccc(CNCCO)cc3C2=O)cccc1-c1ccccc1
InChIKey: NIMNQMMIZUJURG-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of europium-labeled PD-1/biotinylated PD-L1 interaction (unknown origin) preincubated for 15 mins with PD-L1 followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 3838 nM (pChEMBL 5.420000076293945)
Descriptors: MW 400.48, ALogP 3.54, HBA 4, HBD 2, PSA 69.64, QED 0.47
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(-c2cc(CO)ccc2F)cc1)N1Cc2ccccc2C1=O)C(=O)O
InChIKey: ZGIAXXURNSCMSJ-FYSMJZIKSA-N
Target: Syntenin-1/Syndecan-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O00560
Assay: Inhibition of full length N-terminal GST-tagged human syntenin-1 expressed in Escherichia coli ER2566/syndecan2 (unknown origin) interaction incubated for 16 hrs by HTRF assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 476.5, ALogP 3.14, HBA 4, HBD 3, PSA 106.94, QED 0.46
Compound (SMILES): COc1c(COc2ccc(CNCCNC(C)=O)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccc(F)cc1
InChIKey: HSWLXSWKRVKIAT-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 553.63, ALogP 5.76, HBA 6, HBD 2, PSA 92.61, QED 0.2
Compound (SMILES): Cc1nnc(N[C@H](C)c2cccc(C(F)(F)CO)c2F)c2cc3c(cc12)n(C)c(=O)n3C
InChIKey: QPJNNPLRRYJVKJ-LLVKDONJSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of N-terminal his 6-tagged human SOS1 (564 to 1049 residues)/ N-terminal GST tagged recombinant human wild type KRAS (1 to 188 residues) protein-protein interaction incubated for 60 mins by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 445.45, ALogP 3.52, HBA 7, HBD 2, PSA 84.97, QED 0.49
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)CSSC[C@@H](C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: JBBLTTHCJUGAGS-QMVCUHKSSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P43144
Assay: Antagonist activity at rat alpha9alpha10 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 3424.9
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCc1cn([C@@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H](O)[C@H]2O)nn1
InChIKey: TUUAGVXFQGLUBD-ZYVNXHDBSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 460.5 nM (pChEMBL 6.340000152587891)
Descriptors: MW 665.75, ALogP 4.26, HBA 12, HBD 3, PSA 142.24, QED 0.19
Compound (SMILES): CN(C)C(=O)[C@@H](NC(=O)c1ccncc1-c1ccc(C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1
InChIKey: CEVDABWQPPLQRG-FQEVSTJZSA-N
Target: NKGD2-MICA (PROTEIN COMPLEX), Homo sapiens
UniProt: P26718
Assay: Inhibition of NKG2D (unknown origin)/MICA (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 495.42, ALogP 5.35, HBA 3, HBD 1, PSA 62.3, QED 0.49
Compound (SMILES): CN(C)C(=O)CNC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: PMZUBYFXVQZIAZ-UHFFFAOYSA-N
Target: NKGD2-MICA (PROTEIN COMPLEX), Homo sapiens
UniProt: P26718
Assay: Inhibition of NKG2D (unknown origin)/MICA (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 350.34, ALogP 3.19, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): COc1nc(O[C@H]2CCc3c(-c4ccc5c(c4)OCO5)cccc32)c(Cl)cc1CNCCO
InChIKey: HWLMWIBJNXQLLR-NRFANRHFSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 468.94, ALogP 4.29, HBA 7, HBD 2, PSA 82.07, QED 0.48
Compound (SMILES): Cc1c(-c2ccccc2)cccc1N1C(=O)c2ccc(CNCCN)cc2C1=O
InChIKey: RLHPIGKLQXBSBK-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of europium-labeled PD-1/biotinylated PD-L1 interaction (unknown origin) preincubated for 15 mins with PD-L1 followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 912.1 nM (pChEMBL 6.039999961853027)
Descriptors: MW 385.47, ALogP 3.51, HBA 4, HBD 2, PSA 75.43, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1C(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: IGKKGXSAFNYDJM-SOXWOFOGSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of rat alpha6/alpha3beta4 nAChR expressed in Xenopus Oocytes in presence of acetylcholine by Voltage-clamp recording
Measurement: IC50 = 58.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 1299.59
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1C(F)(F)F)C(C)(C)C
InChIKey: ROJJFSXWCFJEEE-SLYNCCJLSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15370
Assay: Binding affinity to VHL (54 to 213 residues)/N-terminal Avi-tagged biotinylated-Elongin B (1 to 104 residues)/Elongin C (17 to 112 residues) (unknown origin) expressed in Escherichia coli cells immobilized in SA sensor chip assessed as dissociation constant by SPR analysis
Measurement: Kd = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 540.61, ALogP 3.27, HBA 6, HBD 3, PSA 111.63, QED 0.52
Compound (SMILES): CC(C)c1cc2c(c(O)c1O)[C@@]1(C(=O)O)CCCC(C)(C)C1CC2
InChIKey: QRYRORQUOLYVBU-YBMSBYLISA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of Flag-tagged beta-Catenin (unknown origin)/Flag-tagged BCL9 (unknown origin) protein-protein interaction assessed as inhibition constant by ELISA assay
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 332.44, ALogP 4.32, HBA 3, HBD 3, PSA 77.76, QED 0.71
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ncc[nH]2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: QHHLXDVSQWTZKV-IQXBEGSMSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9P0M4
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 1809.04
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(/C=C/c2ccc(O)cc2)cc1.[I-]
InChIKey: RNMVLBRYQCZEKP-USRGLUTNSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]-Epibatidine from alpha3beta4 nAChR (unknown origin) expressed in SH-EP1 cell membrane assessed as inhibition constant by beta counter method
Measurement: Ki = 873 nM (pChEMBL 6.059999942779541)
Descriptors: MW 340.49, ALogP 4.82, HBA 2, HBD 1, PSA 29.46, QED 0.52
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5ccncc5)cc24)CCCCC3)C1
InChIKey: CKFDGRDJABKGQA-FERBBOLQSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human full length CDK2/CyclinA2 by ADP-Glo kinase assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 358.49, ALogP 4.1, HBA 4, HBD 1, PSA 55.04, QED 0.7
Compound (SMILES): COc1nc(-c2cccc(-c3cccc(-c4nnc(Nc5cccc(CNCCO)c5)o4)c3C)c2C)ccc1CNCCO
InChIKey: KJAAOFYRWMEZJC-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of interaction of Fc(IgG1)-Avi)-(Biotin)-fused human PDL1 (19 to 239 residues)/Eu-labeled human PD-1 (25 to 167 residues) expressed in HEK293 cells pretreated with PDL1 for 15 mins followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 594.72, ALogP 5, HBA 10, HBD 5, PSA 137.59, QED 0.11
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCc1cnnn1[C@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: YZCUZJAFWCCPLX-BZTWYALFSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 547.61, ALogP 2.14, HBA 11, HBD 4, PSA 144.01, QED 0.23
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(C[C@@H]2NC(=O)C[C@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC2=O)cc1
InChIKey: FXYDXLJEJBXFBD-COJYKABBSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Agonist activity at alpha4beta1 integrin receptor in human Jurkat E6.1 cells assessed as inhibition of fibronectin-induced cell adhesion pre-incubated for 30 mins followed by 30 mins incubation in fibronectin coated wells by fluorescence plate reader assay
Measurement: EC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 737.81, ALogP 1.27, HBA 8, HBD 9, PSA 261.23, QED 0.17
Compound (SMILES): Cc1c(-c2nnc(Nc3cccc(CNCCO)c3)o2)cccc1-c1cccc(-c2nnc(Nc3cccc(CNCCO)c3)o2)c1C
InChIKey: BHBZKHXJYVOBAD-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of interaction of Fc(IgG1)-Avi)-(Biotin)-fused human PDL1 (19 to 239 residues)/Eu-labeled human PD-1 (25 to 167 residues) expressed in HEK293 cells pretreated with PDL1 for 15 mins followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 78.4 nM (pChEMBL 7.110000133514404)
Descriptors: MW 646.75, ALogP 5.72, HBA 12, HBD 6, PSA 166.42, QED 0.08
Compound (SMILES): Cc1ccc([C@H](NC(=O)c2cnccc2-c2ccc(C(F)(F)F)cc2)C(=O)N(C)C)cc1C(F)(F)F
InChIKey: JZGHZJHKCWUTLA-NRFANRHFSA-N
Target: NKGD2-MICA (PROTEIN COMPLEX), Homo sapiens
UniProt: P26718
Assay: Inhibition of NKG2D (unknown origin)/MICA (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 509.45, ALogP 5.65, HBA 3, HBD 1, PSA 62.3, QED 0.45
Compound (SMILES): Clc1ccc(Cn2cc(COc3ccc(C4=NCCO4)cc3)nn2)cc1
InChIKey: WZWYFZNRKHDVOS-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 368.82, ALogP 3.34, HBA 6, HBD 0, PSA 61.53, QED 0.67
Compound (SMILES): CCc1cnn2c(NCc3ccc[n+]([O-])c3)nc(N3CCCC[C@H]3CCO)cc12
InChIKey: QAMWFDLHQBKWJU-SFHVURJKSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Binding affinity to CDK2/Cyclin E1 (unknown origin) using Ulight-MBP as substrate assessed as inhibition constant preincubated for 30 mins followed by substrate addition measured after 90 mins in presence of ATP by TR-FRET assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 396.5, ALogP 2.28, HBA 7, HBD 2, PSA 92.63, QED 0.47
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCCCc3cn(CCOCCOCCOCCOCCOCCOCCC(=O)NCCCCn4nc(-c5cnc6[nH]ccc6c5)c5c(N)ncnc54)nn3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: COLNITJAPAQHCQ-ZTDBFVETSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in P70S6K phosphorylation at Thr389 by AlphaLISA assay
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 1678.09
Compound (SMILES): Cc1c(COc2cc(OCc3ccnc(C#N)c3)c(CNCCO)cc2Cl)cccc1-n1cccc1
InChIKey: FOTKJIKIWYYVRZ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1 binding to human PD-L1 by HTRF assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 503, ALogP 4.95, HBA 7, HBD 2, PSA 92.33, QED 0.28
Compound (SMILES): CNc1cc(-c2cnc3n([C@H]4CCOC4)cccc2-3)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn12
InChIKey: VNSQWAVHWLFDFU-DCPHZVHLSA-N
Target: JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2/TYK2 signal transduction pathway in human PBMC cells assessed as IL-12 induced p-STAT4 level incubated for 30 mins
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 461.53, ALogP 2.61, HBA 9, HBD 2, PSA 107.6, QED 0.45
Compound (SMILES): COc1ccc(CNCc2cn([C@H]3OC[C@@H](O)[C@H](O)[C@@H]3O)nn2)cc1OCc1cccc(-c2ccccc2)c1C
InChIKey: IRWGAFXQIBUNOW-NYMHPOLGSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 503.1 nM (pChEMBL 6.300000190734863)
Descriptors: MW 546.62, ALogP 2.74, HBA 10, HBD 4, PSA 131.12, QED 0.24
Compound (SMILES): N#Cc1cc(OCC2(N)CC2)cc2c1CC(CNCCC1CN(c3ccc4c(n3)NC(=O)CO4)C(=O)O1)C2
InChIKey: OZDLVAWIASMACL-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase incubated for 80 mins by Transcreener ADP2 FI assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 518.57, ALogP 1.87, HBA 9, HBD 3, PSA 151.83, QED 0.42
Compound (SMILES): CC(=O)NCCNCc1cc(Cl)c(OCc2cccc(-c3ccc4c(c3)OCCO4)c2C)cc1OCc1cocn1
InChIKey: LCVHSSHCTCFCGQ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1 binding to human PD-L1 by HTRF assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 578.07, ALogP 5.46, HBA 8, HBD 2, PSA 104.08, QED 0.21
Compound (SMILES): Cc1cc(-c2scnc2C)cc(C)c1CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)C1(C#N)CC1)C(C)(C)C
InChIKey: RAIXXGGDMRDKMT-JCTONOIOSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15370
Assay: Binding affinity to N-terminal His6-tagged VHL (54 to 213 residues)/Elongin B/Elogin C (unknown origin) using (FAM)-labeled HIF-1alpha peptide as substrate assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 551.71, ALogP 3.15, HBA 7, HBD 3, PSA 135.42, QED 0.48
Compound (SMILES): Cc1c(-c2ccccc2)cccc1N1C(=O)c2ccc(CN[C@@H](CO)C(=O)O)cc2C1=O
InChIKey: PTSVGNJGAFCCHL-NRFANRHFSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of europium-labeled PD-1/biotinylated PD-L1 interaction (unknown origin) preincubated for 15 mins with PD-L1 followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 156.2 nM (pChEMBL 6.809999942779541)
Descriptors: MW 430.46, ALogP 3, HBA 5, HBD 3, PSA 106.94, QED 0.5
Compound (SMILES): CCc1cc2c(cc1Cl)nc1c(=O)[nH]c(=O)nc-1n2CCOCC(C)C
InChIKey: IOHJEWFKBRNJIO-UHFFFAOYSA-N
Target: HAT1/Rbap46 (PROTEIN COMPLEX), Homo sapiens
UniProt: O14929
Assay: Binding affinity to CM5 sensor chip immobilized C-terminal FLAG tagged full length human HAT1/Rbap46 assessed as dissociation constant by SPR analysis
Measurement: Kd = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 376.84, ALogP 2.47, HBA 6, HBD 1, PSA 89.87, QED 0.53
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5ccnc(NC(=O)C6CC6)c5)cc24)CCC3)C1
InChIKey: VSTGREJEJAWCOE-FERBBOLQSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CyclinT1 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 3.36 nM (pChEMBL 8.470000267028809)
Descriptors: MW 413.53, ALogP 3.67, HBA 5, HBD 2, PSA 84.14, QED 0.68
Compound (SMILES): Cc1nc2ccc(/C=C3\N=C(NC45CC6CC(CC(C6)C4)C5)NC3=O)cc2s1
InChIKey: ZBKFRVXDYILXFJ-WSVATBPTSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.53, ALogP 3.99, HBA 5, HBD 2, PSA 66.38, QED 0.76
Compound (SMILES): CN1CCN(c2ncc(NC3=N/C(=C\c4ccc5ncsc5c4)C(=O)N3)cn2)CC1
InChIKey: OWDVXJJCVWTPPW-PXNMLYILSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.5, ALogP 1.78, HBA 9, HBD 2, PSA 98.64, QED 0.62
Compound (SMILES): CN(C)C(=O)[C@@H](NC(=O)c1ccncc1-c1ccc(C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1
InChIKey: CEVDABWQPPLQRG-FQEVSTJZSA-N
Target: NKGD2-ULBP6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26718
Assay: Inhibition of NKG2D (unknown origin)/ULBP6 (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 495.42, ALogP 5.35, HBA 3, HBD 1, PSA 62.3, QED 0.49
Compound (SMILES): CN(C)C(=O)CNC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: PMZUBYFXVQZIAZ-UHFFFAOYSA-N
Target: NKGD2-ULBP6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26718
Assay: Inhibition of NKG2D (unknown origin)/ULBP6 (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 350.34, ALogP 3.19, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): O=C1NC(Nc2cncnc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: KQZBWTMAFLOSPA-BASWHVEKSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.35, ALogP 2.03, HBA 7, HBD 2, PSA 92.16, QED 0.7
Compound (SMILES): Cn1ccc(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)n1
InChIKey: QNWARURWFRZNNO-WDZFZDKYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.37, ALogP 1.97, HBA 7, HBD 2, PSA 84.2, QED 0.71
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)Nc4cc(NCC(F)F)ccn4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: ZCOJGQZPBAKOGD-RQXXJAGISA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 515.48, ALogP 0.74, HBA 12, HBD 5, PSA 178.26, QED 0.24
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5ccncc5)cc24)CCCCC3)C1
InChIKey: CKFDGRDJABKGQA-FERBBOLQSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CyclinT1 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 8.35 nM (pChEMBL 8.079999923706055)
Descriptors: MW 358.49, ALogP 4.1, HBA 4, HBD 1, PSA 55.04, QED 0.7
Compound (SMILES): CC(C)C[C@@H](CO)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: YSBCFQVEEKUZSU-JVXNRYDGSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.44, ALogP 2.12, HBA 6, HBD 3, PSA 86.61, QED 0.73
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)N4CCC[C@@H](NS(C)(=O)=O)C4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: PXBMUZZEWGRRFH-NPZWOMMPSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 520.57, ALogP -1.43, HBA 12, HBD 4, PSA 190.72, QED 0.31
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(C[C@@H]2NC(=O)C[C@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC2=O)cc1
InChIKey: FXYDXLJEJBXFBD-COJYKABBSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Agonist activity at alpha4beta1 integrin receptor in human Jurkat E6.1 cells assessed as inhibition of vascular cell adhesion molecule 1-induced cell adhesion pre-incubated for 30 mins followed by 30 mins incubation in vascular cell adhesion molecule 1 coated wells by fluorescence plate reader assay
Measurement: EC50 = 81.8 nM (pChEMBL 7.090000152587891)
Descriptors: MW 737.81, ALogP 1.27, HBA 8, HBD 9, PSA 261.23, QED 0.17
Compound (SMILES): Cc1ccc([C@H](NC(=O)c2cnccc2-c2ccc(C(F)(F)F)cc2)C(=O)N(C)C)cc1C(F)(F)F
InChIKey: JZGHZJHKCWUTLA-NRFANRHFSA-N
Target: NKGD2-ULBP6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26718
Assay: Inhibition of NKG2D (unknown origin)/ULBP6 (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 509.45, ALogP 5.65, HBA 3, HBD 1, PSA 62.3, QED 0.45
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCCCc3cn(CCOCCOCCOCCOCCOCCOCCC(=O)NCCCCn4nc(-c5cnc6[nH]ccc6c5)c5c(N)ncnc54)nn3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: COLNITJAPAQHCQ-ZTDBFVETSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in 4EBP1 phosphorylation at Thr37/46 by AlphaLISA assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 1678.09
Compound (SMILES): O=C1NC(NC2CCCCCC2)=N/C1=C\c1ccc2[nH]cnc2c1
InChIKey: XXIXFZAUCITSCM-YBEGLDIGSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.4, ALogP 2.7, HBA 4, HBD 3, PSA 82.17, QED 0.59
Compound (SMILES): Cn1cc2cc(/C=C3\N=C(NC45CC6CC(CC(C6)C4)C5)NC3=O)ccc2n1
InChIKey: CIICGXXZCWRFQE-UWVJOHFNSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.48, ALogP 2.96, HBA 5, HBD 2, PSA 71.31, QED 0.79
Compound (SMILES): O=C1NC(NC2CCCCCC2)=N/C1=C\c1ccc2scnc2c1
InChIKey: CXRDTOPRYXCMRJ-GDNBJRDFSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.45, ALogP 3.44, HBA 5, HBD 2, PSA 66.38, QED 0.65
Compound (SMILES): CO[C@@H]1CCC[C@H]1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: QTRZNDLLYHSJSH-VMNIFKSYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.42, ALogP 2.28, HBA 6, HBD 2, PSA 75.61, QED 0.84
Compound (SMILES): Nc1ncnc2c1c(-n1cccn1)cn2[C@H]1C[C@H](O)[C@@H](C(=O)Nc2ccc3nc(NC4CCC4)[nH]c3c2)O1
InChIKey: FILHFTADVJSLHJ-ZVDOUQERSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 514.55, ALogP 2.33, HBA 11, HBD 5, PSA 173.82, QED 0.23
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n3nccc3n2)CC1
InChIKey: IXCFPYZRCXUVJQ-QAQDUYKDSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 insect cells using histone H1 and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 455.59, ALogP 2.94, HBA 8, HBD 3, PSA 117.65, QED 0.52
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)CSSC[C@@H](C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: JBBLTTHCJUGAGS-QMVCUHKSSA-N
Target: Nicotinic acetylcholine receptor alpha1/beta1/epsilon/delta (PROTEIN COMPLEX), Mus musculus
UniProt: P20782
Assay: Antagonist activity at mouse alpha1beta1deltaepsilon nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 3424.9
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(/C=C/c2ccc(O)cc2)cc1.[I-]
InChIKey: RNMVLBRYQCZEKP-USRGLUTNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]-Epibatidine from alpha4beta2 nAChR (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant by beta counter method
Measurement: Ki = 9820 nM (pChEMBL 5.010000228881836)
Descriptors: MW 340.49, ALogP 4.82, HBA 2, HBD 1, PSA 29.46, QED 0.52
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(C[C@@H]2NC(=O)C[C@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC2=O)cc1
InChIKey: FXYDXLJEJBXFBD-COJYKABBSA-N
Target: Integrin alpha4/beta7 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P48169
Assay: Agonist activity at alpha4beta7 integrin receptor in human RPMI-8866 cells assessed as inhibition of mucosal vascular add-ressin cell adhesion molecule 1-induced cell adhesion pre-incubated for 30 mins followed by 30 mins incubation in mucosal vascular add-ressin cell adhesion molecule 1 coated wells by fluorescence plate reader assay
Measurement: EC50 = 32.1 nM (pChEMBL 7.489999771118164)
Descriptors: MW 737.81, ALogP 1.27, HBA 8, HBD 9, PSA 261.23, QED 0.17
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(/N=N/c2ccccc2)cc1.[I-]
InChIKey: RVULMFMPEJIAGU-QUABFQRHSA-M
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UGM1
Assay: Antagonist activity at human alpha9alpha10 nAChR expressed in Xenopus laevis oocytes treated for 1 sec at holding potential of -70 mV by two electrode voltage-clamp assay
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.46, ALogP 5.36, HBA 3, HBD 0, PSA 33.95, QED 0.45
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(C[C@@H]2NC(=O)C[C@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC2=O)cc1
InChIKey: FXYDXLJEJBXFBD-COJYKABBSA-N
Target: Integrin alpha-M/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Agonist activity at alphaMbeta2 integrin receptor in human HL-60 cells assessed as inhibition of fibrinogen-induced cell adhesion pre-incubated for 30 mins followed by 30 mins incubation in fibrinogen coated wells by fluorescence plate reader assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 737.81, ALogP 1.27, HBA 8, HBD 9, PSA 261.23, QED 0.17
Compound (SMILES): COc1ccccc1Nc1cc(Nc2ccc(CC(=O)O[C@@H]3CCOC3)cn2)ncc1C(N)=O
InChIKey: JXLWZLUHIKGJID-MRXNPFEDSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/3-mediated STAT5 phosphorylation in human M07E cells preincubated for 30 mins followed by IL-15 stimulation measured after 15 mins by flow cytometry
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 463.49, ALogP 2.95, HBA 9, HBD 3, PSA 137.69, QED 0.41
Compound (SMILES): COc1ccccc1Nc1cc(Nc2ccc(CC(=O)O)cn2)ncc1C(N)=O
InChIKey: MYTVQTWPMPXBGM-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/3-mediated STAT5 phosphorylation in human M07E cells preincubated for 30 mins followed by IL-15 stimulation measured after 15 mins by flow cytometry
Measurement: IC50 = 7018 nM (pChEMBL 5.150000095367432)
Descriptors: MW 393.4, ALogP 2.7, HBA 7, HBD 4, PSA 139.46, QED 0.46