lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(N2CC(C(=O)N/N=C/c3ccccc3)CC2=O)cc(C)c1S(N)(=O)=O
InChIKey: NEEUKYCSJKNGPX-SSDVNMTOSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human CA12 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 414.49, ALogP 1.45, HBA 5, HBD 2, PSA 121.93, QED 0.57
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: GDRLJBDXWDATLA-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of recombinant GST-tagged human TNK2 catalytic/cytoplasmic domain (110 to 476 residues) expressed in baculovirus expression system by LanthaScreen assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 602.16, ALogP 4.93, HBA 10, HBD 3, PSA 128.79, QED 0.23
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4cc(C#N)cs4)n[nH]3)cc2)CC1
InChIKey: HGLWPJISHDLCTE-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Binding affinity to wild-type human partial length KIT (I571 to D952 residues) expressed in bacterial expression system after 60 mins by Kinomescan method
Measurement: Kd = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 406.52, ALogP 3.77, HBA 6, HBD 3, PSA 96.84, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC(C(=O)N/N=C/c3ccccc3)CC2=O)cc1
InChIKey: BNOSIOACPICPJD-RGVLZGJSSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human CA13 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 386.43, ALogP 0.84, HBA 5, HBD 2, PSA 121.93, QED 0.58
Compound (SMILES): Cc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3cnn(C)c3S(N)(=O)=O)cc2)n[nH]1
InChIKey: IVYACETTWFJKQK-IAGOWNOFSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Binding Assay: Compounds were tested in a competition binding assay using 3H-MK591 as tracer. (Preparation of MK-591 is described in Bioorg. Med. Chem. Lett. 1999, 9, 2391). A 100,000×g pellet from COS-7 cells stably transfected with a plasmid expressing human ALOX5AP was the source of FLAP. Membrane pellets were resuspended in buffer (100 mM Tris-HCl, 0.05% Tween-20, 140 mM NaCl, 2 mM EDTA, 0.5 mM DTT, 5% Glycerol, pH 7.5) to give a final protein concentration of 12 mg/mL (2 μg/well). To perform assays, 1.4 μL compounds were dispensed into 96-well plates in 3-fold dilution series in triplicate. 84 μL radioligand (25000 CPM, 2 nM final concentration in assay) was then added followed by 84 μL membrane suspension and incubation at rt for 60 min. Following filtration, filter plates were dried 12 h at RT (or 50° C. for 1 hour). 50 μL scintillant was then added, the filterplates were sealed and radioactivity was measured in a microbeta counter. Specific binding was defined as total binding minus non-specific binding. Total binding was defined as 3H-MK591 bound to membranes in the absence of competitor, non-specific binding was defined as 3H-MK591 in the presence of 0.1 mM MK-591.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 470.56, ALogP 2.39, HBA 7, HBD 3, PSA 152.83, QED 0.47
Compound (SMILES): COc1cc(C2CN(C(=O)c3cc(COC[C@@H](O)CO)ccn3)C2)ccc1OCc1ccc(C2CC2)cc1
InChIKey: LTTJGQBDGMNWHJ-SANMLTNESA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human N-terminal His6-tagged IGF1R (959 to end residues) expressed in baculovirus infected Sf21 insect cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 518.61, ALogP 3.66, HBA 7, HBD 2, PSA 101.35, QED 0.38
Compound (SMILES): Cc1cc(N2CC(C(=O)N/N=C/c3ccccc3)CC2=O)cc(C)c1S(N)(=O)=O
InChIKey: NEEUKYCSJKNGPX-SSDVNMTOSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human CA13 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 414.49, ALogP 1.45, HBA 5, HBD 2, PSA 121.93, QED 0.57
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4cc(C#N)cs4)n[nH]3)cc2)CC1
InChIKey: HGLWPJISHDLCTE-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Binding affinity to wild-type human partial length autoinhibited KIT (Y545 to D952 residues) expressed in mammalian expression system after 60 mins by Kinomescan method
Measurement: Kd = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 406.52, ALogP 3.77, HBA 6, HBD 3, PSA 96.84, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC(C(=O)N/N=C/c3ccccc3)CC2=O)cc1
InChIKey: BNOSIOACPICPJD-RGVLZGJSSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant N-terminal His6x-tagged human CA14 (20 to 280 residues) catalytic domain expressed in Escherichia coli Rosetta 2 (DE3) assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.014 nM (pChEMBL 10.850000381469727)
Descriptors: MW 386.43, ALogP 0.84, HBA 5, HBD 2, PSA 121.93, QED 0.58
Compound (SMILES): COc1cc(C2CN(C(=O)c3cc(COC[C@@H](O)CO)ccn3)C2)ccc1OCc1ccc(C2CC2)cc1
InChIKey: LTTJGQBDGMNWHJ-SANMLTNESA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of full-length human N-terminal His6-tagged IKKbeta expressed in baculovirus infected Sf21 insect cells using IKKtide as substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 518.61, ALogP 3.66, HBA 7, HBD 2, PSA 101.35, QED 0.38
Compound (SMILES): Cc1cc(N2CC(C(=O)N/N=C/c3ccccc3)CC2=O)cc(C)c1S(N)(=O)=O
InChIKey: NEEUKYCSJKNGPX-SSDVNMTOSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant N-terminal His6x-tagged human CA14 (20 to 280 residues) catalytic domain expressed in Escherichia coli Rosetta 2 (DE3) assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.037 nM (pChEMBL 10.430000305175781)
Descriptors: MW 414.49, ALogP 1.45, HBA 5, HBD 2, PSA 121.93, QED 0.57
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4cc(C#N)cs4)n[nH]3)cc2)CC1
InChIKey: HGLWPJISHDLCTE-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human c-KIT using poly[Glu:Tyr] (4:1) as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins by Hotspot assay
Measurement: IC50 = 47.39 nM (pChEMBL 7.320000171661377)
Descriptors: MW 406.52, ALogP 3.77, HBA 6, HBD 3, PSA 96.84, QED 0.6
Compound (SMILES): COc1cc(C2CN(C(=O)c3cc(COC[C@@H](O)CO)ccn3)C2)ccc1OCc1ccc(C2CC2)cc1
InChIKey: LTTJGQBDGMNWHJ-SANMLTNESA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human N-terminal His6-tagged insulin receptor (1005 to 1310 residues) expressed in baculovirus infected Sf21 insect cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 518.61, ALogP 3.66, HBA 7, HBD 2, PSA 101.35, QED 0.38
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4cc(C#N)cs4)n[nH]3)cc2)CC1
InChIKey: HGLWPJISHDLCTE-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human FMS using poly[Glu:Tyr] (4:1) as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins by Hotspot assay
Measurement: IC50 = 52.94 nM (pChEMBL 7.28000020980835)
Descriptors: MW 406.52, ALogP 3.77, HBA 6, HBD 3, PSA 96.84, QED 0.6
Compound (SMILES): COc1cc(C2CN(C(=O)c3cc(COC[C@@H](O)CO)ccn3)C2)ccc1OCc1ccc(C2CC2)cc1
InChIKey: LTTJGQBDGMNWHJ-SANMLTNESA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human N-terminal His-tagged JNK1alpha1 expressed in baculovirus infected Sf21 insect cells using ATF2 as substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 518.61, ALogP 3.66, HBA 7, HBD 2, PSA 101.35, QED 0.38
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4cc(C#N)cs4)n[nH]3)cc2)CC1
InChIKey: HGLWPJISHDLCTE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using KKRNRTLTK as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins by Hotspot assay
Measurement: IC50 = 792.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 406.52, ALogP 3.77, HBA 6, HBD 3, PSA 96.84, QED 0.6
Compound (SMILES): COc1cc(C2CN(C(=O)c3cc(COC[C@@H](O)CO)ccn3)C2)ccc1OCc1ccc(C2CC2)cc1
InChIKey: LTTJGQBDGMNWHJ-SANMLTNESA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of full-length human N-terminal His-tagged JNK2alpha2 expressed in baculovirus infected Sf21 insect cells using ATF2 as substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 518.61, ALogP 3.66, HBA 7, HBD 2, PSA 101.35, QED 0.38
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4cc(C#N)cs4)n[nH]3)cc2)CC1
InChIKey: HGLWPJISHDLCTE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL1 using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins by Hotspot assay
Measurement: IC50 = 930.8 nM (pChEMBL 6.03000020980835)
Descriptors: MW 406.52, ALogP 3.77, HBA 6, HBD 3, PSA 96.84, QED 0.6
Compound (SMILES): COc1cc(C2CN(C(=O)c3cc(COC[C@@H](O)CO)ccn3)C2)ccc1OCc1ccc(C2CC2)cc1
InChIKey: LTTJGQBDGMNWHJ-SANMLTNESA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of full-length human N-terminal His6-tagged JNK3 expressed in baculovirus infected Sf21 insect cells using ATF2 as substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 518.61, ALogP 3.66, HBA 7, HBD 2, PSA 101.35, QED 0.38
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4cc(C#N)cs4)n[nH]3)cc2)CC1
InChIKey: HGLWPJISHDLCTE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using KKKSPGEYVNIEFG as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins by Hotspot assay
Measurement: IC50 = 961.7 nM (pChEMBL 6.019999980926514)
Descriptors: MW 406.52, ALogP 3.77, HBA 6, HBD 3, PSA 96.84, QED 0.6
Compound (SMILES): COc1cc(C2CN(C(=O)c3cc(COC[C@@H](O)CO)ccn3)C2)ccc1OCc1ccc(C2CC2)cc1
InChIKey: LTTJGQBDGMNWHJ-SANMLTNESA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human N-terminal His-tagged KDR (790 to end residues) expressed in baculovirus infected Sf21 insect cells using myelin basic protein as substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 518.61, ALogP 3.66, HBA 7, HBD 2, PSA 101.35, QED 0.38
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4cc(C#N)cs4)n[nH]3)cc2)CC1
InChIKey: HGLWPJISHDLCTE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human LCK using poly[Glu:Tyr] (4:1) as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins by Hotspot assay
Measurement: IC50 = 1007 nM (pChEMBL 6)
Descriptors: MW 406.52, ALogP 3.77, HBA 6, HBD 3, PSA 96.84, QED 0.6
Compound (SMILES): COc1cc(C2CN(C(=O)c3cc(COC[C@@H](O)CO)ccn3)C2)ccc1OCc1ccc(C2CC2)cc1
InChIKey: LTTJGQBDGMNWHJ-SANMLTNESA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of full-length human N-terminal His6-tagged LCK expressed in baculovirus infected Sf21 insect cells using Src peptide as substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 518.61, ALogP 3.66, HBA 7, HBD 2, PSA 101.35, QED 0.38
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4cc(C#N)cs4)n[nH]3)cc2)CC1
InChIKey: HGLWPJISHDLCTE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of human NEK2 using MBP as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins by Hotspot assay
Measurement: IC50 = 2094 nM (pChEMBL 5.679999828338623)
Descriptors: MW 406.52, ALogP 3.77, HBA 6, HBD 3, PSA 96.84, QED 0.6
Compound (SMILES): COc1cc(C2CN(C(=O)c3cc(COC[C@@H](O)CO)ccn3)C2)ccc1OCc1ccc(C2CC2)cc1
InChIKey: LTTJGQBDGMNWHJ-SANMLTNESA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of full-length human N-terminal His6-tagged LYN expressed in baculovirus infected Sf21 insect cells using Poly (Glu4-Tyr) (4:1) as substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 518.61, ALogP 3.66, HBA 7, HBD 2, PSA 101.35, QED 0.38
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4cc(C#N)cs4)n[nH]3)cc2)CC1
InChIKey: HGLWPJISHDLCTE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human CHK1 using KKKVSRSGLYRSPSMPENLNRPR as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins by Hotspot assay
Measurement: IC50 = 1528 nM (pChEMBL 5.820000171661377)
Descriptors: MW 406.52, ALogP 3.77, HBA 6, HBD 3, PSA 96.84, QED 0.6
Compound (SMILES): COc1cc(C2CN(C(=O)c3cc(COC[C@@H](O)CO)ccn3)C2)ccc1OCc1ccc(C2CC2)cc1
InChIKey: LTTJGQBDGMNWHJ-SANMLTNESA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human MAPK2 using myelin basic protein as substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 518.61, ALogP 3.66, HBA 7, HBD 2, PSA 101.35, QED 0.38
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4cc(C#N)cs4)n[nH]3)cc2)CC1
InChIKey: HGLWPJISHDLCTE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK using KVEKIGEGTYGVVYK as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins by Hotspot assay
Measurement: IC50 = 1644 nM (pChEMBL 5.78000020980835)
Descriptors: MW 406.52, ALogP 3.77, HBA 6, HBD 3, PSA 96.84, QED 0.6
Compound (SMILES): COc1cc(C2CN(C(=O)c3cc(COC[C@@H](O)CO)ccn3)C2)ccc1OCc1ccc(C2CC2)cc1
InChIKey: LTTJGQBDGMNWHJ-SANMLTNESA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of human full-length N-terminal GST-tagged/C-terminal His6-tagged MEK1 expressed in Escherichia coli using MBP as substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 518.61, ALogP 3.66, HBA 7, HBD 2, PSA 101.35, QED 0.38
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4cc(C#N)cs4)n[nH]3)cc2)CC1
InChIKey: HGLWPJISHDLCTE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human c-SRC using poly[Glu:Tyr] (4:1) as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins by Hotspot assay
Measurement: IC50 = 2396 nM (pChEMBL 5.619999885559082)
Descriptors: MW 406.52, ALogP 3.77, HBA 6, HBD 3, PSA 96.84, QED 0.6
Compound (SMILES): COc1cc(C2CN(C(=O)c3cc(COC[C@@H](O)CO)ccn3)C2)ccc1OCc1ccc(C2CC2)cc1
InChIKey: LTTJGQBDGMNWHJ-SANMLTNESA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human N-terminal His6-tagged MET (974 to end residues) expressed in baculovirus infected Sf21 insect cells using KKKSPGEYVNIEFG as substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 518.61, ALogP 3.66, HBA 7, HBD 2, PSA 101.35, QED 0.38
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4cc(C#N)cs4)n[nH]3)cc2)CC1
InChIKey: HGLWPJISHDLCTE-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK6/cyclin-D1 using RB protein as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins by Hotspot assay
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 406.52, ALogP 3.77, HBA 6, HBD 3, PSA 96.84, QED 0.6
Compound (SMILES): COc1cc(C2CN(C(=O)c3cc(COC[C@@H](O)CO)ccn3)C2)ccc1OCc1ccc(C2CC2)cc1
InChIKey: LTTJGQBDGMNWHJ-SANMLTNESA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibition of human N-terminal His6-tagged MSK1 (2 to end residues) expressed in baculovirus infected Sf21 insect cells using Crosstide as substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 518.61, ALogP 3.66, HBA 7, HBD 2, PSA 101.35, QED 0.38
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4cc(C#N)cs4)n[nH]3)cc2)CC1
InChIKey: HGLWPJISHDLCTE-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of human DDR2 using KKSRGDYMTMQIG as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins by Hotspot assay
Measurement: IC50 = 3472 nM (pChEMBL 5.460000038146973)
Descriptors: MW 406.52, ALogP 3.77, HBA 6, HBD 3, PSA 96.84, QED 0.6
Compound (SMILES): COc1cc(C2CN(C(=O)c3cc(COC[C@@H](O)CO)ccn3)C2)ccc1OCc1ccc(C2CC2)cc1
InChIKey: LTTJGQBDGMNWHJ-SANMLTNESA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of human N-terminal His6-tagged PDGFRalpha (550 to end residues) expressed in baculovirus infected Sf21 insect cells using Poly (Glu4-Tyr) (4:1) as substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 518.61, ALogP 3.66, HBA 7, HBD 2, PSA 101.35, QED 0.38
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4cc(C#N)cs4)n[nH]3)cc2)CC1
InChIKey: HGLWPJISHDLCTE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGFRalpha using poly[Glu:Tyr] (4:1) as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins by Hotspot assay
Measurement: IC50 = 3644 nM (pChEMBL 5.440000057220459)
Descriptors: MW 406.52, ALogP 3.77, HBA 6, HBD 3, PSA 96.84, QED 0.6
Compound (SMILES): COc1cc(C2CN(C(=O)c3cc(COC[C@@H](O)CO)ccn3)C2)ccc1OCc1ccc(C2CC2)cc1
InChIKey: LTTJGQBDGMNWHJ-SANMLTNESA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human N-terminal His6-tagged PDGFRbeta (557 to end residues) expressed in baculovirus infected Sf21 insect cells using Poly (Glu4-Tyr) (4:1) as substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 518.61, ALogP 3.66, HBA 7, HBD 2, PSA 101.35, QED 0.38
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4cc(C#N)cs4)n[nH]3)cc2)CC1
InChIKey: HGLWPJISHDLCTE-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK using poly[Glu:Tyr] (4:1) as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins by Hotspot assay
Measurement: IC50 = 5138 nM (pChEMBL 5.289999961853027)
Descriptors: MW 406.52, ALogP 3.77, HBA 6, HBD 3, PSA 96.84, QED 0.6
Compound (SMILES): COc1cc(C2CN(C(=O)c3cc(COC[C@@H](O)CO)ccn3)C2)ccc1OCc1ccc(C2CC2)cc1
InChIKey: LTTJGQBDGMNWHJ-SANMLTNESA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of human N-terminal His6-tagged PDK1 (52 to end residues) expressed in baculovirus infected Sf21 insect cells using PDKtide as substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 518.61, ALogP 3.66, HBA 7, HBD 2, PSA 101.35, QED 0.38
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4cc(C#N)cs4)n[nH]3)cc2)CC1
InChIKey: HGLWPJISHDLCTE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR using poly[Glu:Tyr] (4:1) as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins by Hotspot assay
Measurement: IC50 = 6259 nM (pChEMBL 5.199999809265137)
Descriptors: MW 406.52, ALogP 3.77, HBA 6, HBD 3, PSA 96.84, QED 0.6
Compound (SMILES): COc1cc(C2CN(C(=O)c3cc(COC[C@@H](O)CO)ccn3)C2)ccc1OCc1ccc(C2CC2)cc1
InChIKey: LTTJGQBDGMNWHJ-SANMLTNESA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of full length human untagged PKAalpha expressed in Escherichia coli BL21 (DE3) pLysS cells using Kemptide as substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 518.61, ALogP 3.66, HBA 7, HBD 2, PSA 101.35, QED 0.38
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4cc(C#N)cs4)n[nH]3)cc2)CC1
InChIKey: HGLWPJISHDLCTE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of human CDK7/cyclin-H using MBP as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins by Hotspot assay
Measurement: IC50 = 7914 nM (pChEMBL 5.099999904632568)
Descriptors: MW 406.52, ALogP 3.77, HBA 6, HBD 3, PSA 96.84, QED 0.6
Compound (SMILES): COc1cc(C2CN(C(=O)c3cc(COC[C@@H](O)CO)ccn3)C2)ccc1OCc1ccc(C2CC2)cc1
InChIKey: LTTJGQBDGMNWHJ-SANMLTNESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human full-length N-terminal His6-tagged PKBalpha expressed in baculovirus infected Sf21 insect cells using Crosstide as substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 518.61, ALogP 3.66, HBA 7, HBD 2, PSA 101.35, QED 0.38
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4cc(C#N)cs4)n[nH]3)cc2)CC1
InChIKey: HGLWPJISHDLCTE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/cyclin-D1 using RB protein as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins by Hotspot assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.52, ALogP 3.77, HBA 6, HBD 3, PSA 96.84, QED 0.6
Compound (SMILES): COc1cc(C2CN(C(=O)c3cc(COC[C@@H](O)CO)ccn3)C2)ccc1OCc1ccc(C2CC2)cc1
InChIKey: LTTJGQBDGMNWHJ-SANMLTNESA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human full-length N-terminal His6-tagged PKCalpha expressed in baculovirus infected Sf21 insect cells using Histone H1 as substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 518.61, ALogP 3.66, HBA 7, HBD 2, PSA 101.35, QED 0.38
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4cc(C#N)cs4)n[nH]3)cc2)CC1
InChIKey: HGLWPJISHDLCTE-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human FMS using poly[Glu:Tyr] (4:1) as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins by Hotspot assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 406.52, ALogP 3.77, HBA 6, HBD 3, PSA 96.84, QED 0.6
Compound (SMILES): COc1cc(C2CN(C(=O)c3cc(COC[C@@H](O)CO)ccn3)C2)ccc1OCc1ccc(C2CC2)cc1
InChIKey: LTTJGQBDGMNWHJ-SANMLTNESA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human N-terminal His6-tagged (2 to end residues) PKCbeta expressed in baculovirus infected Sf21 insect cells using Histone H1 as substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 518.61, ALogP 3.66, HBA 7, HBD 2, PSA 101.35, QED 0.38
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4cc(C#N)cs4)n[nH]3)cc2)CC1
InChIKey: HGLWPJISHDLCTE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using KKRNRTLTK as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins by Hotspot assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 406.52, ALogP 3.77, HBA 6, HBD 3, PSA 96.84, QED 0.6
Compound (SMILES): COc1cc(C2CN(C(=O)c3cc(COC[C@@H](O)CO)ccn3)C2)ccc1OCc1ccc(C2CC2)cc1
InChIKey: LTTJGQBDGMNWHJ-SANMLTNESA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of human full-length N-terminal His6-tagged PKCgamma expressed in baculovirus infected Sf21 insect cells using Histone H1 as substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 518.61, ALogP 3.66, HBA 7, HBD 2, PSA 101.35, QED 0.38
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4cc(C#N)cs4)n[nH]3)cc2)CC1
InChIKey: HGLWPJISHDLCTE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using KKKSPGEYVNIEFG as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins by Hotspot assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 406.52, ALogP 3.77, HBA 6, HBD 3, PSA 96.84, QED 0.6
Compound (SMILES): COc1cc(C2CN(C(=O)c3cc(COC[C@@H](O)CO)ccn3)C2)ccc1OCc1ccc(C2CC2)cc1
InChIKey: LTTJGQBDGMNWHJ-SANMLTNESA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of human PKCzeta
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 518.61, ALogP 3.66, HBA 7, HBD 2, PSA 101.35, QED 0.38
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4cc(C#N)cs4)n[nH]3)cc2)CC1
InChIKey: HGLWPJISHDLCTE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL1 using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins by Hotspot assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 406.52, ALogP 3.77, HBA 6, HBD 3, PSA 96.84, QED 0.6
Compound (SMILES): COc1cc(C2CN(C(=O)c3cc(COC[C@@H](O)CO)ccn3)C2)ccc1OCc1ccc(C2CC2)cc1
InChIKey: LTTJGQBDGMNWHJ-SANMLTNESA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human N-terminal His6-tagged PLK1 expressed in baculovirus infected Sf21 insect cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 518.61, ALogP 3.66, HBA 7, HBD 2, PSA 101.35, QED 0.38
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4cc(C#N)cs4)n[nH]3)cc2)CC1
InChIKey: HGLWPJISHDLCTE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human LCK using poly[Glu:Tyr] (4:1) as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins by Hotspot assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 406.52, ALogP 3.77, HBA 6, HBD 3, PSA 96.84, QED 0.6
Compound (SMILES): COc1cc(C2CN(C(=O)c3cc(COC[C@@H](O)CO)ccn3)C2)ccc1OCc1ccc(C2CC2)cc1
InChIKey: LTTJGQBDGMNWHJ-SANMLTNESA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human N-terminal His6-tagged (11 to 552 residues) ROCK2 expressed in baculovirus infected Sf21 insect cells using Long S6 Kinase as substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 518.61, ALogP 3.66, HBA 7, HBD 2, PSA 101.35, QED 0.38
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4cc(C#N)cs4)n[nH]3)cc2)CC1
InChIKey: HGLWPJISHDLCTE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of human NEK2 using MBP as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins by Hotspot assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 406.52, ALogP 3.77, HBA 6, HBD 3, PSA 96.84, QED 0.6
Compound (SMILES): COc1cc(C2CN(C(=O)c3cc(COC[C@@H](O)CO)ccn3)C2)ccc1OCc1ccc(C2CC2)cc1
InChIKey: LTTJGQBDGMNWHJ-SANMLTNESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human full-length N-terminal GST-tagged SAPK2a expressed in baculovirus infected Sf21 insect cells using MBP as substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 518.61, ALogP 3.66, HBA 7, HBD 2, PSA 101.35, QED 0.38
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4cc(C#N)cs4)n[nH]3)cc2)CC1
InChIKey: HGLWPJISHDLCTE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human CHK1 using KKKVSRSGLYRSPSMPENLNRPR as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins by Hotspot assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 406.52, ALogP 3.77, HBA 6, HBD 3, PSA 96.84, QED 0.6
Compound (SMILES): COc1cc(C2CN(C(=O)c3cc(COC[C@@H](O)CO)ccn3)C2)ccc1OCc1ccc(C2CC2)cc1
InChIKey: LTTJGQBDGMNWHJ-SANMLTNESA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of human full-length N-terminal GST-tagged SAPK2b2 expressed in baculovirus infected Sf21 insect cells using MBP as substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 518.61, ALogP 3.66, HBA 7, HBD 2, PSA 101.35, QED 0.38
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4cc(C#N)cs4)n[nH]3)cc2)CC1
InChIKey: HGLWPJISHDLCTE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK using KVEKIGEGTYGVVYK as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins by Hotspot assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 406.52, ALogP 3.77, HBA 6, HBD 3, PSA 96.84, QED 0.6
Compound (SMILES): COc1cc(C2CN(C(=O)c3cc(COC[C@@H](O)CO)ccn3)C2)ccc1OCc1ccc(C2CC2)cc1
InChIKey: LTTJGQBDGMNWHJ-SANMLTNESA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Inhibition of human full-length N-terminal GST-tagged SAPK3 expressed in Escherichia coli using MBP as substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 518.61, ALogP 3.66, HBA 7, HBD 2, PSA 101.35, QED 0.38
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4cc(C#N)cs4)n[nH]3)cc2)CC1
InChIKey: HGLWPJISHDLCTE-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human c-KIT using poly[Glu:Tyr] (4:1) as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins by Hotspot assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 406.52, ALogP 3.77, HBA 6, HBD 3, PSA 96.84, QED 0.6
Compound (SMILES): COc1cc(C2CN(C(=O)c3cc(COC[C@@H](O)CO)ccn3)C2)ccc1OCc1ccc(C2CC2)cc1
InChIKey: LTTJGQBDGMNWHJ-SANMLTNESA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human N-terminal GST-tagged SGK1 (61 to 431 residues) expressed in baculovirus infected Sf21 insect cells Akt/SGK peptide as substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 518.61, ALogP 3.66, HBA 7, HBD 2, PSA 101.35, QED 0.38
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4cc(C#N)cs4)n[nH]3)cc2)CC1
InChIKey: HGLWPJISHDLCTE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human c-SRC using poly[Glu:Tyr] (4:1) as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins by Hotspot assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 406.52, ALogP 3.77, HBA 6, HBD 3, PSA 96.84, QED 0.6
Compound (SMILES): COc1cc(C2CN(C(=O)c3cc(COC[C@@H](O)CO)ccn3)C2)ccc1OCc1ccc(C2CC2)cc1
InChIKey: LTTJGQBDGMNWHJ-SANMLTNESA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of human N-terminal His6-tagged SYK expressed in baculovirus infected Sf21 insect cells using Poly (Glu4-Tyr) (4:1) as substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 518.61, ALogP 3.66, HBA 7, HBD 2, PSA 101.35, QED 0.38
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4cc(C#N)cs4)n[nH]3)cc2)CC1
InChIKey: HGLWPJISHDLCTE-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK6/cyclin-D1 using RB protein as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins by Hotspot assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 406.52, ALogP 3.77, HBA 6, HBD 3, PSA 96.84, QED 0.6
Compound (SMILES): COc1cc(C2CN(C(=O)c3cc(COC[C@@H](O)CO)ccn3)C2)ccc1OCc1ccc(C2CC2)cc1
InChIKey: LTTJGQBDGMNWHJ-SANMLTNESA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human N-terminal His6-tagged TIE2 (771 to end residues) expressed in baculovirus infected Sf21 insect cells using Poly (Glu4-Tyr) (4:1) as substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 518.61, ALogP 3.66, HBA 7, HBD 2, PSA 101.35, QED 0.38
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4cc(C#N)cs4)n[nH]3)cc2)CC1
InChIKey: HGLWPJISHDLCTE-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of human DDR2 using KKSRGDYMTMQIG as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins by Hotspot assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 406.52, ALogP 3.77, HBA 6, HBD 3, PSA 96.84, QED 0.6
Compound (SMILES): COc1cc(C2CN(C(=O)c3cc(COC[C@@H](O)CO)ccn3)C2)ccc1OCc1ccc(C2CC2)cc1
InChIKey: LTTJGQBDGMNWHJ-SANMLTNESA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human full-length C-terminal His6-tagged ZAP70 expressed in baculovirus infected Sf21 insect cells using Poly (Glu4-Tyr) (4:1) as substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 518.61, ALogP 3.66, HBA 7, HBD 2, PSA 101.35, QED 0.38
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4cc(C#N)cs4)n[nH]3)cc2)CC1
InChIKey: HGLWPJISHDLCTE-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK using poly[Glu:Tyr] (4:1) as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins by Hotspot assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 406.52, ALogP 3.77, HBA 6, HBD 3, PSA 96.84, QED 0.6
Compound (SMILES): COc1cc(C2CN(C(=O)c3cc(COC[C@@H](O)CO)ccn3)C2)ccc1OCc1ccc(C2CC2)cc1
InChIKey: LTTJGQBDGMNWHJ-SANMLTNESA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin)
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 518.61, ALogP 3.66, HBA 7, HBD 2, PSA 101.35, QED 0.38
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4cc(C#N)cs4)n[nH]3)cc2)CC1
InChIKey: HGLWPJISHDLCTE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of human CDK7/cyclin-H using MBP as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins by Hotspot assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 406.52, ALogP 3.77, HBA 6, HBD 3, PSA 96.84, QED 0.6
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4cc(C#N)cs4)n[nH]3)cc2)CC1
InChIKey: HGLWPJISHDLCTE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGFRalpha using poly[Glu:Tyr] (4:1) as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins by Hotspot assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 406.52, ALogP 3.77, HBA 6, HBD 3, PSA 96.84, QED 0.6
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4cc(C#N)cs4)n[nH]3)cc2)CC1
InChIKey: HGLWPJISHDLCTE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR using poly[Glu:Tyr] (4:1) as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins by Hotspot assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 406.52, ALogP 3.77, HBA 6, HBD 3, PSA 96.84, QED 0.6
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4cc(C#N)cs4)n[nH]3)cc2)CC1
InChIKey: HGLWPJISHDLCTE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/cyclin-D1 using RB protein as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins by Hotspot assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 406.52, ALogP 3.77, HBA 6, HBD 3, PSA 96.84, QED 0.6
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4cc(C#N)cs4)n[nH]3)cc2)CC1
InChIKey: HGLWPJISHDLCTE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins by Hotspot assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 406.52, ALogP 3.77, HBA 6, HBD 3, PSA 96.84, QED 0.6
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4cc(C#N)cs4)n[nH]3)cc2)CC1
InChIKey: HGLWPJISHDLCTE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK peptide as substrate in presence of 33P-gamma ATP by hotspot kinase assay
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 406.52, ALogP 3.77, HBA 6, HBD 3, PSA 96.84, QED 0.6
Compound (SMILES): CC(C)(O)CNC(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1
InChIKey: NJKMSBSVJSQUBU-SHTZXODSSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK3 in human PBMC assessed as reduction in IL2-induced STAT5 phosphorylation pre-incubated for 30 mins before IL2 stimulation for 30 mins AlphaLISAassay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 408.51, ALogP 2.99, HBA 6, HBD 3, PSA 119.62, QED 0.58
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1n[nH]c2ccccc12
InChIKey: RSEOXWPUDYEWFU-JTQLQIEISA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 362.36, ALogP 3.2, HBA 5, HBD 3, PSA 78.52, QED 0.67
Compound (SMILES): COc1cc(C2CN(C(=O)c3cc(COC[C@@H](O)CO)ccn3)C2)ccc1OCc1ccc(C2CC2)cc1
InChIKey: LTTJGQBDGMNWHJ-SANMLTNESA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of recombinant full-length human N-terminal GST-tagged CDK1/cyclinB expressed in baculovirus infected Sf21 insect cells using Abltide as substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 518.61, ALogP 3.66, HBA 7, HBD 2, PSA 101.35, QED 0.38
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: FVISARNFWVOCKF-WYWYUZAJSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ73
Assay: Displacement of [125I]-labeled rat amylin from rat amylin receptor expressed in BHK tkts13 cell membranes co-expressing RAMP3 incubated for 120 mins by scintillation proximity assay
Measurement: IC50 = 0.029 nM (pChEMBL 10.539999961853027)
Descriptors: MW 4166.7
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: SGIDMYDYTBFBSN-TYRZRTKUSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ73
Assay: Displacement of [125I]-labeled rat amylin from rat amylin receptor expressed in BHK tkts13 cell membranes co-expressing RAMP3 incubated for 120 mins by scintillation proximity assay
Measurement: IC50 = 1.159 nM (pChEMBL 8.9399995803833)
Descriptors: MW 4071.7
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1n[nH]c2ccccc12
InChIKey: RSEOXWPUDYEWFU-JTQLQIEISA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 15 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 362.36, ALogP 3.2, HBA 5, HBD 3, PSA 78.52, QED 0.67
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)Nc3ccccc3N)cc2)cc1
InChIKey: SIRNCVDOMIOFAK-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant full length C-terminal His-tagged HDAC3 (1 to 428 residues)/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in baculovirus infected Sf9 insect cells using Boc-Lys(epsilon-acetyl)-AMC as substrate incubated for 90 mins by fluorescence assay
Measurement: IC50 = 586 nM (pChEMBL 6.230000019073486)
Descriptors: MW 535.65, ALogP 4.55, HBA 5, HBD 3, PSA 107.77, QED 0.26
Compound (SMILES): COc1cc(C2CN(C(=O)c3cc(COC[C@@H](O)CO)ccn3)C2)ccc1OCc1ccc(C2CC2)cc1
InChIKey: LTTJGQBDGMNWHJ-SANMLTNESA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human full length C-terminal His6-tagged Cdk2/human full length N-terminal GST-tagged Cyclin A expressed in baculovirus infected Sf21 insect cells using Histone H1 as substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 518.61, ALogP 3.66, HBA 7, HBD 2, PSA 101.35, QED 0.38
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: GDRLJBDXWDATLA-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4/ALK (unknown origin) transfected in mouse BAF3 cells assessed as reduction in cell viability after 72 hrs by MTS assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 602.16, ALogP 4.93, HBA 10, HBD 3, PSA 128.79, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: SGIDMYDYTBFBSN-TYRZRTKUSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK tkts13 whole cells co-expressing RAMP3 incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 3.701 nM (pChEMBL 8.430000305175781)
Descriptors: MW 4071.7
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Cc2ccc(-n3cnc4cc(-c5ccc(S(C)(=O)=O)cc5)ccc43)cc2)no1
InChIKey: LMFNJXLDISVWLF-UHFFFAOYSA-N
Target: Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q16204
Assay: Inhibition of CCDC6/RET in human TPC1 cells assessed as reduction in cell proliferation supplemented with fresh medium containing compound for every 2 to 3 days and measured during compound dosing
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 528.63, ALogP 5.56, HBA 7, HBD 1, PSA 107.09, QED 0.31
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Cc2ccc(-n3cnc4cc(-c5ccc(S(C)(=O)=O)cc5)ccc43)cc2)no1
InChIKey: LMFNJXLDISVWLF-UHFFFAOYSA-N
Target: Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q16204
Assay: Inhibition of CCDC6/RET in human LC2/ad cells assessed as reduction in cell proliferation supplemented with fresh medium containing compound for every 2 to 3 days and measured during compound dosing
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 528.63, ALogP 5.56, HBA 7, HBD 1, PSA 107.09, QED 0.31
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4cc(C#N)cs4)n[nH]3)cc2)CC1
InChIKey: HGLWPJISHDLCTE-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 and measured after 120 mins by Hotspot assay
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 406.52, ALogP 3.77, HBA 6, HBD 3, PSA 96.84, QED 0.6
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4cc(C#N)cs4)n[nH]3)cc2)CC1
InChIKey: HGLWPJISHDLCTE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of human CDK7/cyclin-H using MBP as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins by Hotspot assay
Measurement: IC50 = 7914 nM (pChEMBL 5.099999904632568)
Descriptors: MW 406.52, ALogP 3.77, HBA 6, HBD 3, PSA 96.84, QED 0.6
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4cc(C#N)cs4)n[nH]3)cc2)CC1
InChIKey: HGLWPJISHDLCTE-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 and measured after 120 mins by Hotspot assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.52, ALogP 3.77, HBA 6, HBD 3, PSA 96.84, QED 0.6
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4cc(C#N)cs4)n[nH]3)cc2)CC1
InChIKey: HGLWPJISHDLCTE-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 and measured after 120 mins by Hotspot assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 406.52, ALogP 3.77, HBA 6, HBD 3, PSA 96.84, QED 0.6
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4cc(C#N)cs4)n[nH]3)cc2)CC1
InChIKey: HGLWPJISHDLCTE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of human CDK7/cyclin-H using MBP as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins by Hotspot assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 406.52, ALogP 3.77, HBA 6, HBD 3, PSA 96.84, QED 0.6