lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(CCc1ccc(-c2ccccc2)cc1)Cc1cn(C)c2ccc(C(=O)Nc3ccc(F)cc3)cc12
InChIKey: XYNOVGMRAYSMEO-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of recombinant human wild-type N-terminal GST-His6-fused ERBB2 C-terminal domain (Q679 to V1255 residues) expressed in Sf9 insect cells using Poly(Glu:Tyr)4:1 as substrate measured after 60 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 491.61, ALogP 6.91, HBA 3, HBD 1, PSA 37.27, QED 0.26
Compound (SMILES): C=CC(=O)Nc1ccc(-n2nc3c(=O)[nH]nc(N)c3c2-c2oc3ccc(C)cc3c2C)cc1
InChIKey: HKMTYQNMRIBAHX-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human ERbb2 using poly (Glu, Tyr)4:1 as substrate measured after 60 mins by ELISA relative to control
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 440.46, ALogP 3.85, HBA 7, HBD 3, PSA 131.83, QED 0.36
Compound (SMILES): Cc1nn(CC(F)(F)F)cc1Nc1ncc(Br)c(NCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: FFPHMUIGESPOTK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Binding affinity to phosphorylated TBK1 in calyculin A stimulated human Ramos cell lysate incubated for 45 mins by kinobeads based assay
Measurement: Kd = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 520.34, ALogP 3.31, HBA 8, HBD 3, PSA 127.82, QED 0.44
Compound (SMILES): CC1=C(c2cccc(O)c2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)cc21
InChIKey: KJAAPZIFCQQQKX-NDEPHWFRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Breast Cancer Cell Viability Assay: MCF-7 cells were adjusted to a concentration of 40,000 cells per mL in RPMI containing 10% FBS and 20 mM HEPES. 16 microliters of the cell suspension (640 cells) was added to each well of a 384 well plate, and the cells were incubated overnight to allow the cells to adhere. The following day a 10 point, serial 1:5 dilution of each compound was added to the cells in 16 μL at a final concentration ranging from 10-0.000005 μM. After 5 days' compound exposure, 16 μL of CellTiter-GLo (Promega, Madison Wis.) was added to the cells, and the relative luminescence units (RLUs) of each well were determined. CellTiter-Glo added to 32 μL of medium without cells was used to obtain a background value. The Percent viability of each sample was determined as follows: (RLU sample−RLU background/RLU untreated cells−RLU background)×100=% viability. % Viability relative to Fulvestrant is calculated as follows: 100−{100*[(100−% viability of Example)/(100−% viability of Fulvestrant)]}.
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 461.53, ALogP 5.44, HBA 5, HBD 2, PSA 62.16, QED 0.49
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCC(N(C)CCO)CC3)c(F)c2)nc1-c1cnn(C(C)C)c1
InChIKey: CVLXNRIQVFIVGY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of recombinant human full length human LCK using KVEKIGEGTYGVV as substrate incubated for 40 mins in presence of [gamma33P]-ATP by scintillation counting based radiometry assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 467.59, ALogP 4.01, HBA 8, HBD 2, PSA 82.34, QED 0.52
Compound (SMILES): Cl.N=C(N)c1ccc(C2Cc3ccc(C(F)(F)F)cc3B(O)O2)cc1OCc1cccnc1
InChIKey: DFCWVDGZBOIYOG-UHFFFAOYSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins using 1 x 10'10M enzyme by FLINT assay
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 441.22
Compound (SMILES): COc1cc(OC)c2c(c1)OC[C@@]1(C)NCC[C@@H]21
InChIKey: NYBQQHJGLBCUBL-IINYFYTJSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]-Prazosin from human recombinant adrenergic alpha1A receptor expressed in cells after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 249.31, ALogP 1.93, HBA 4, HBD 1, PSA 39.72, QED 0.87
Compound (SMILES): Cc1cc2ncnn2cc1Nc1ncc2c(n1)n([C@H]1CC[C@H](O)CC1)c(=O)n2C
InChIKey: XGWVDWGXBYRXIX-JOCQHMNTSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Aurora-A, Aurora-B, JAK1, JAK2, JAK3 Enzyme Assays: The inhibitory activity of compounds against AURKA, AURKB, JAK1, JAK2 and JAK3 was determined in Z'-LYTE® assays run by ThermoFisher Scientific as part of their SelectScreen® Biochemical Kinase Profiling Service. The Z'-LYTE® biochemical assay format employs a fluorescence-based, coupled-enzyme format and is based on the differential sensitivity of phosphorylated and non-phosphorylated peptides to proteolytic cleavage. The peptide substrate is labeled with two fluorophoresone at each endthat make up a FRET pair. In the primary reaction, the kinase transfers the gamma-phosphate of ATP to a single tyrosine, serine or threonine residue in a synthetic FRET-peptide. In the secondary reaction, a site-specific protease recognises and cleaves non-phosphorylated FRET-peptides. Phosphorylation of FRET-peptides suppresses cleavage by the Development Reagent. Cleavage disrupts FRET between the donor (i.e., coumarin) and acceptor (i.e., fluorescein) fluorophores on the FRET-peptide, whereas uncleaved, phosphorylated FRET-peptides maintain FRET. A ratiometric method, which calculates the ratio (the Emission Ratio) of donor emission to acceptor emission after excitation of the donor fluorophore at 400 nm, is used to quantitate reaction progress. Both cleaved and uncleaved FRET-peptides contribute to the fluorescence signals and therefore to the Emission Ratio. The extent of phosphorylation of the FRET-peptide can be calculated from the Emission Ratio. The Emission Ratio will remain low if the FRET-peptide is phosphorylated (i.e., no kinase inhibition) and will be high if the FRET-peptide is non-phosphorylated (i.e., kinase inhibition).10 point three-fold dilution compound concentration-response curves, with a top concentration of 10 μM were generated from 10 mM stocks of compound solubilised in DMSO. All assays were performed in black, non-binding, low volume Corning 384-well plates (cat. #4514, Corning), in a total reaction volume of 10 μL and 1% (v/v) final DMSO concentration. 2.4 μL Kinase Buffer (50 mM HEPES pH 7.5, 0.01% BRIJ-35, 10 mM MgCl2, 1 mM EGTA), 5 μL 2× Peptide/Kinase mixture (detailed below for each kinase) and 2.5 μL 4×ATP Solution (prepared in Kinase Buffer) were added separately to the compound plates, placed on a plate shaker for 30 sec, and then incubated for 60 mins at room temperature. The kinase reaction was then quenched by the addition of 5 μL of Development Reagent (ThermoFisher Scientific proprietary). Assay plates were placed on a plate shaker for 30 sec, incubated for 60 mins at room temperature, and then read using a fluorescence plate reader. IC50 values were calculated using XLfit software (IDBS Ltd, Surrey, UK), with the curve fit to model number 205 (sigmoidal dose-response model).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.44, ALogP 1.7, HBA 10, HBD 2, PSA 115.16, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC(C(=O)O)CC2=O)cc1
InChIKey: PQTYDOPYQOAELL-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant full length N-terminal His6x-tagged human CA5B expressed in Escherichia coli Rosetta 2 (DE3) assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 284.29, ALogP -0.23, HBA 4, HBD 2, PSA 117.77, QED 0.79
Compound (SMILES): C[C@@]1(O)CCC[C@H]1n1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIKey: QIEKHLDZKRQLLN-FOIQADDNSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 471.53, ALogP 2.04, HBA 8, HBD 2, PSA 117.42, QED 0.69
Compound (SMILES): O=C(CC(=O)Nc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1)Nc1cccc(F)c1
InChIKey: OLZDZYHEIBZXCI-CSKARUKUSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Inhibition of wild-type human partial length CSNK1A1 (M1 to L301 residues) expressed in mammalian expression system after 1 hr by Z-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.43, ALogP 4.23, HBA 4, HBD 3, PSA 99.77, QED 0.41
Compound (SMILES): COc1cc(Br)cc2[nH]cc(-c3cnc(-c4ccc[nH]4)o3)c12
InChIKey: HCBIATVCCJRSKR-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) by [33P]-ATP filter binding kinase assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 358.2, ALogP 4.59, HBA 3, HBD 2, PSA 66.84, QED 0.56
Compound (SMILES): CN(CCc1ccc(-c2ccccc2)cc1)Cc1cn(C)c2ccc(C(=O)Nc3ccc(F)cc3)cc12
InChIKey: XYNOVGMRAYSMEO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant human N-terminal GST-His6-fused FGFR2 C-terminal domain (R400 to T822 residues) expressed in Sf9 insect cells using TRK-C derived peptide as substrate measured after 60 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 491.61, ALogP 6.91, HBA 3, HBD 1, PSA 37.27, QED 0.26
Compound (SMILES): C=CC(=O)Nc1ccc(-n2nc3c(=O)[nH]nc(N)c3c2-c2oc3ccc(C)cc3c2C)cc1
InChIKey: HKMTYQNMRIBAHX-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of human ERbb4 using poly (Glu, Tyr)4:1 as substrate measured after 60 mins by ELISA relative to control
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 440.46, ALogP 3.85, HBA 7, HBD 3, PSA 131.83, QED 0.36
Compound (SMILES): Cc1nn(CC(F)(F)F)cc1Nc1ncc(Br)c(NCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: FFPHMUIGESPOTK-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant human FMS (538 to end residues) using KKKSPGEYVNIEFG as substrate measured after 40 mins in presence of [gamma33P]ATP by radiometric scintillation counting method
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 520.34, ALogP 3.31, HBA 8, HBD 3, PSA 127.82, QED 0.44
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCC(N(C)CCO)CC3)c(F)c2)nc1-c1cnn(C(C)C)c1
InChIKey: CVLXNRIQVFIVGY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of recombinant full length human LYN using poly(Glu, Tyr) 4:1 as substrate incubated for 40 mins in presence of [gamma33P]-ATP by scintillation counting based radiometry assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 467.59, ALogP 4.01, HBA 8, HBD 2, PSA 82.34, QED 0.52
Compound (SMILES): COc1cc(OC)c2c(c1)OC[C@@]1(C)NCC[C@@H]21
InChIKey: NYBQQHJGLBCUBL-IINYFYTJSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]-Prazosin from human recombinant adrenergic Alpha1B receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 249.31, ALogP 1.93, HBA 4, HBD 1, PSA 39.72, QED 0.87
Compound (SMILES): Cc1cc2ncnn2cc1Nc1ncc2c(n1)n([C@H]1CC[C@H](O)CC1)c(=O)n2C
InChIKey: XGWVDWGXBYRXIX-JOCQHMNTSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human HeLa cell-derived full length DNA-PK catalytic subunit using fluorescein-EPPLSQEAFADLWKK as substrate preincubated for 30 mins followed by substrate addition and measured after 40 mins TR-FRET assay
Measurement: IC50 = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 394.44, ALogP 1.7, HBA 10, HBD 2, PSA 115.16, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC(C(=O)O)CC2=O)cc1
InChIKey: PQTYDOPYQOAELL-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant human CA6 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 284.29, ALogP -0.23, HBA 4, HBD 2, PSA 117.77, QED 0.79
Compound (SMILES): C[C@@]1(O)CCC[C@H]1n1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIKey: QIEKHLDZKRQLLN-FOIQADDNSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 471.53, ALogP 2.04, HBA 8, HBD 2, PSA 117.42, QED 0.69
Compound (SMILES): O=C(CC(=O)Nc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1)Nc1cccc(F)c1
InChIKey: OLZDZYHEIBZXCI-CSKARUKUSA-N
Target: Serine/threonine-protein kinase Nek1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PY6
Assay: Inhibition of wild-type human partial length NEK1 (M1 to K278 residues) expressed in bacterial expression system after 1 hr by Z-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.43, ALogP 4.23, HBA 4, HBD 3, PSA 99.77, QED 0.41
Compound (SMILES): COc1cc(Br)cc2[nH]cc(-c3cnc(-c4ccc[nH]4)o3)c12
InChIKey: HCBIATVCCJRSKR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Inhibition of Alexa Fluor 647-labeled ATP competitive kinase tracer binding to GST-tagged DRAK1 (unknown origin) by FRET based cell free ATP-competitive tracer displacement assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 358.2, ALogP 4.59, HBA 3, HBD 2, PSA 66.84, QED 0.56
Compound (SMILES): CN(CCc1ccc(-c2ccccc2)cc1)Cc1cn(C)c2ccc(C(=O)Nc3ccc(F)cc3)cc12
InChIKey: XYNOVGMRAYSMEO-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of recombinant human N-terminal GST-His6-fused AKT2 C-terminal domain (A107 to E481 residues) expressed in Sf9 insect cells using GSK3(14-27)tide as substrate measured after 60 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 491.61, ALogP 6.91, HBA 3, HBD 1, PSA 37.27, QED 0.26
Compound (SMILES): C=CC(=O)Nc1ccc(-n2nc3c(=O)[nH]nc(N)c3c2-c2oc3ccc(C)cc3c2C)cc1
InChIKey: HKMTYQNMRIBAHX-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of human EPHA2 using poly (Glu, Tyr)4:1 as substrate measured after 60 mins by ELISA relative to control
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 440.46, ALogP 3.85, HBA 7, HBD 3, PSA 131.83, QED 0.36
Compound (SMILES): Cc1nn(CC(F)(F)F)cc1Nc1ncc(Br)c(NCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: FFPHMUIGESPOTK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Displacement of tracer K9 from NLuc fused DRAK1 (unknown origin) expressed in HEK293 cells by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 520.34, ALogP 3.31, HBA 8, HBD 3, PSA 127.82, QED 0.44
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCC(N(C)CCO)CC3)c(F)c2)nc1-c1cnn(C(C)C)c1
InChIKey: CVLXNRIQVFIVGY-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/JAK3 in human PBMC cells assessed as reduction in IL-2-induced STAT5 phosphorylation by flow cytometry
Measurement: IC50 = 112.3 nM (pChEMBL 6.949999809265137)
Descriptors: MW 467.59, ALogP 4.01, HBA 8, HBD 2, PSA 82.34, QED 0.52
Compound (SMILES): COc1cc(OC)c2c(c1)OC[C@@]1(C)NCC[C@@H]21
InChIKey: NYBQQHJGLBCUBL-IINYFYTJSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]-Prazosin from human recombinant adrenergic Alpha1D receptor expressed in cells after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 249.31, ALogP 1.93, HBA 4, HBD 1, PSA 39.72, QED 0.87
Compound (SMILES): Cc1cc2ncnn2cc1Nc1ncc2c(n1)n([C@H]1CC[C@H](O)CC1)c(=O)n2C
InChIKey: XGWVDWGXBYRXIX-JOCQHMNTSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in human A549 cells assessed as reduction in irradiation-induced autophosphorylation at S2056 residue preincubated for 1 hr followed by 8 Gy irradiation and measured after 1 hr by ELISA
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 394.44, ALogP 1.7, HBA 10, HBD 2, PSA 115.16, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC(C(=O)O)CC2=O)cc1
InChIKey: PQTYDOPYQOAELL-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant human CA7 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 284.29, ALogP -0.23, HBA 4, HBD 2, PSA 117.77, QED 0.79
Compound (SMILES): C[C@@]1(O)CCC[C@H]1n1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIKey: QIEKHLDZKRQLLN-FOIQADDNSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK6/Cyclin D3 (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 471.53, ALogP 2.04, HBA 8, HBD 2, PSA 117.42, QED 0.69
Compound (SMILES): O=C(CC(=O)Nc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1)Nc1cccc(F)c1
InChIKey: OLZDZYHEIBZXCI-CSKARUKUSA-N
Target: Serine/threonine-protein kinase PAK 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13177
Assay: Inhibition of wild-type human partial length PAK2 (P151 to R525 residues) expressed in bacterial expression system after 1 hr by Z-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.43, ALogP 4.23, HBA 4, HBD 3, PSA 99.77, QED 0.41
Compound (SMILES): COc1cc(Br)cc2[nH]cc(-c3cnc(-c4ccc[nH]4)o3)c12
InChIKey: HCBIATVCCJRSKR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of Alexa Fluor 647-labeled ATP competitive kinase tracer binding to GST-tagged DRAK2 (unknown origin) by FRET based cell free ATP-competitive tracer displacement assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.2, ALogP 4.59, HBA 3, HBD 2, PSA 66.84, QED 0.56
Compound (SMILES): CN(CCc1ccc(-c2ccccc2)cc1)Cc1cn(C)c2ccc(C(=O)Nc3ccc(F)cc3)cc12
InChIKey: XYNOVGMRAYSMEO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02779
Assay: Inhibition of recombinant human MAP3K10 measured after 60 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 491.61, ALogP 6.91, HBA 3, HBD 1, PSA 37.27, QED 0.26
Compound (SMILES): C=CC(=O)Nc1ccc(-n2nc3c(=O)[nH]nc(N)c3c2-c2oc3ccc(C)cc3c2C)cc1
InChIKey: HKMTYQNMRIBAHX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL using poly (Glu, Tyr)4:1 as substrate measured after 60 mins by ELISA relative to control
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 440.46, ALogP 3.85, HBA 7, HBD 3, PSA 131.83, QED 0.36
Compound (SMILES): Cc1nn(CC(F)(F)F)cc1Nc1ncc(Br)c(NCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: FFPHMUIGESPOTK-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Displacement of tracer K9 from NLuc fused MARK3 (unknown origin) expressed in HEK293 cells by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 520.34, ALogP 3.31, HBA 8, HBD 3, PSA 127.82, QED 0.44
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCC(N(C)CCO)CC3)c(F)c2)nc1-c1cnn(C(C)C)c1
InChIKey: CVLXNRIQVFIVGY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human PBMC cells assessed as reduction in IL-6-induced STAT3 phosphorylation by flow cytometry
Measurement: IC50 = 94.2 nM (pChEMBL 7.03000020980835)
Descriptors: MW 467.59, ALogP 4.01, HBA 8, HBD 2, PSA 82.34, QED 0.52
Compound (SMILES): COc1cc(OC)c2c(c1)OC[C@@]1(C)NCC[C@@H]21
InChIKey: NYBQQHJGLBCUBL-IINYFYTJSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]-Rauwolscine from human recombinant adrenergic Alpha2B receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 249.31, ALogP 1.93, HBA 4, HBD 1, PSA 39.72, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC(C(=O)O)CC2=O)cc1
InChIKey: PQTYDOPYQOAELL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human CA9 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.059 nM (pChEMBL 10.229999542236328)
Descriptors: MW 284.29, ALogP -0.23, HBA 4, HBD 2, PSA 117.77, QED 0.79
Compound (SMILES): C[C@@]1(O)CCC[C@H]1n1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIKey: QIEKHLDZKRQLLN-FOIQADDNSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: CDK2/Cyclin E1 Mobility Shift Assay: The purpose of the CDK2/Cyclin E1 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) of small molecule inhibitors by using a fluorescence-based microfluidic mobility shift assay. CDK2/Cyclin E1 catalyzes the production of ADP from ATP that accompanies the phosphoryl transfer to the substrate peptide FL-Peptide-18 (5-FAM-QSPKKG-CONH2) (SEQ ID NO:1). (CPC Scientific, Sunnyvale, Calif.). The mobility shift assay electrophoretically separates the fluorescently labeled peptides (substrate and phosphorylated product) following the kinase reaction. Both substrate and product are measured and the ratio of these values is used to generate % conversion of substrate to product by the LabChip EZ Reader. Wild-type full length CDK2/wild-type full length Cyclin E1 enzyme complex was produced in-house (baculoviral expression, LJIC-2080/LJIC-2103) and phosphorylated by CDK7/Cyclin H1/Mat1 enzyme complex with CDK2:CDK7 ratio of 50:1 (concentration mg/mL) in the presence of 10 mM MgCl2 and 5 mM ATP at room temperature for one hour. Typical reaction solutions (50 μL final reaction volume) contained 2% DMSO (± inhibitor), 4 mM MgCl2, 1 mM DTT, 150 μM ATP (ATP Km=67.4 μM), 0.005% Tween-20, 3 μM FL-Peptide-18, and 0.36 nM (catalytically competent active site) phosphorylated wild-type full length CDK2/Cyclin E1 enzyme complex in 25 mM HEPES buffer at pH 7.15. The assay was initiated with the addition of ATP, following a fifteen minutes pre-incubation of enzyme and inhibitor at room temperature in the reaction mixture. The reaction was stopped after 45 minutes at room temperature by the addition of 50 μL of 80 mM EDTA, pH 7.5. The Ki value was determined from the fit of the data to the Morrison tight-binding competitive inhibition equation with the enzyme concentration as a variable.
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 471.53, ALogP 2.04, HBA 8, HBD 2, PSA 117.42, QED 0.69
Compound (SMILES): O=C(CC(=O)Nc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1)Nc1cccc(F)c1
InChIKey: OLZDZYHEIBZXCI-CSKARUKUSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of wild-type human partial length PDGFRA (V575 to D1002 residues) expressed in mammalian expression system after 1 hr by Z-LYTE assay
Measurement: IC50 = 7777 nM (pChEMBL 5.110000133514404)
Descriptors: MW 415.43, ALogP 4.23, HBA 4, HBD 3, PSA 99.77, QED 0.41
Compound (SMILES): COc1cc(Br)cc2[nH]cc(-c3cnc(-c4ccc[nH]4)o3)c12
InChIKey: HCBIATVCCJRSKR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Inhibition of DRAK1 (unknown origin) expressed in HEK293 cells by NanoLuc-luciferase reporter based intracellular ATP competitiveness assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.2, ALogP 4.59, HBA 3, HBD 2, PSA 66.84, QED 0.56
Compound (SMILES): CN(CCc1ccc(-c2ccccc2)cc1)Cc1cn(C)c2ccc(C(=O)Nc3ccc(F)cc3)cc12
InChIKey: XYNOVGMRAYSMEO-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant human wild-type N-terminal GST-His6-fused TRKA C-terminal domain (G443 to G796 residues) expressed in Sf9 insect cells using TRK-C derived peptide as substrate measured after 60 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 491.61, ALogP 6.91, HBA 3, HBD 1, PSA 37.27, QED 0.26
Compound (SMILES): C=CC(=O)Nc1ccc(-n2nc3c(=O)[nH]nc(N)c3c2-c2oc3ccc(C)cc3c2C)cc1
InChIKey: HKMTYQNMRIBAHX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Irreversible inhibition of human FGFR1 using poly (Glu, Tyr)4:1 as substrate measured after 60 mins
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 440.46, ALogP 3.85, HBA 7, HBD 3, PSA 131.83, QED 0.36
Compound (SMILES): Cc1nn(CC(F)(F)F)cc1Nc1ncc(Br)c(NCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: FFPHMUIGESPOTK-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L34
Assay: Displacement of tracer K5 from NLuc fused MARK4 (unknown origin) expressed in HEK293 cells by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 520.34, ALogP 3.31, HBA 8, HBD 3, PSA 127.82, QED 0.44
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCC(N(C)CCO)CC3)c(F)c2)nc1-c1cnn(C(C)C)c1
InChIKey: CVLXNRIQVFIVGY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human PBMC cells assessed as reduction in GM-CSF-induced STAT5 phosphorylation by flow cytometry
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 467.59, ALogP 4.01, HBA 8, HBD 2, PSA 82.34, QED 0.52
Compound (SMILES): COc1cc(OC)c2c(c1)OC[C@@]1(C)NCC[C@@H]21
InChIKey: NYBQQHJGLBCUBL-IINYFYTJSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]-Rauwolscine from human recombinant adrenergic Alpha2C receptor expressed in stable MDCK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 249.31, ALogP 1.93, HBA 4, HBD 1, PSA 39.72, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC(C(=O)O)CC2=O)cc1
InChIKey: PQTYDOPYQOAELL-UHFFFAOYSA-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 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 284.29, ALogP -0.23, HBA 4, HBD 2, PSA 117.77, QED 0.79
Compound (SMILES): C[C@@]1(O)CCC[C@H]1n1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIKey: QIEKHLDZKRQLLN-FOIQADDNSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) in the presence of small molecule inhibitors by using a fluorescence based microfluidic mobility shift assay. CDK6/Cyclin D1 catalyzes the production of ADP from ATP that accompanies the phosphoryl transfer to the substrate peptide 5-FAM-Dyrktide (5-FAM-RRRFRPASPLRGPPK) (SEQ ID NO:2). The mobility shift assay electrophoretically separates the fluorescently labeled peptides (substrate and phosphorylated product) following the kinase reaction. Both substrate and product are measured and the ratio of these values is used to generate % conversion of substrate to product by the LabChip EZ Reader. Typical reaction solutions contained 2% DMSO (± inhibitor), 10 mM MgCl2, 1 mM DTT, 2 mM ATP, 0.005% Tween 20 (TW-20), 3 μM 5-FAM-Dyrktide, 3 nM (active sites) CDK6/Cyclin D1 in 40 mM HEPES buffer at pH 7.5.Inhibitor Ki determinations for non-phosphorylated CDK6/CyclinD1 (LJIC-2003A2/1865) were initiated with the addition of ATP (50 μL final reaction volume), following a twelve minute pre-incubation of enzyme and inhibitor at 22° C. in the reaction mix. The reaction was stopped after 35 minutes by the addition of 50 μL of 25 mM EDTA. Ki determinations were made from a plot of the fractional velocity as a function of inhibitor concentration fit to the Morrison equation with the enzyme concentration as a variable.
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 471.53, ALogP 2.04, HBA 8, HBD 2, PSA 117.42, QED 0.69
Compound (SMILES): O=C(CC(=O)Nc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1)Nc1cccc(F)c1
InChIKey: OLZDZYHEIBZXCI-CSKARUKUSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of wild-type human partial length PDGFRB (V582 to Y1009 residues) expressed in bacterial expression system after 1 hr by Z-LYTE assay
Measurement: IC50 = 2075 nM (pChEMBL 5.679999828338623)
Descriptors: MW 415.43, ALogP 4.23, HBA 4, HBD 3, PSA 99.77, QED 0.41
Compound (SMILES): COc1cc(Br)cc2[nH]cc(-c3cnc(-c4ccc[nH]4)o3)c12
InChIKey: HCBIATVCCJRSKR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of DRAK2 (unknown origin) expressed in HEK293 cells by NanoLuc-luciferase reporter based intracellular ATP competitiveness assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 358.2, ALogP 4.59, HBA 3, HBD 2, PSA 66.84, QED 0.56
Compound (SMILES): CN(CCc1ccc(-c2ccccc2)cc1)Cc1cn(C)c2ccc(C(=O)Nc3ccc(F)cc3)cc12
InChIKey: XYNOVGMRAYSMEO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human full-length N-terminal GST-His6-fused CLK1 (M1 to I484 residues) expressed in Sf9 cells using RS-peptide as substrate measured after 60 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 491.61, ALogP 6.91, HBA 3, HBD 1, PSA 37.27, QED 0.26
Compound (SMILES): C=CC(=O)Nc1ccc(-n2nc3c(=O)[nH]nc(N)c3c2-c2oc3ccc(C)cc3c2C)cc1
InChIKey: HKMTYQNMRIBAHX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch-clamp method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 440.46, ALogP 3.85, HBA 7, HBD 3, PSA 131.83, QED 0.36
Compound (SMILES): Cc1nn(CC(F)(F)F)cc1Nc1ncc(Br)c(NCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: FFPHMUIGESPOTK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Displacement of tracer K5 from NLuc fused TBK1 (unknown origin) expressed in HEK293 cells by NanoBRET assay
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 520.34, ALogP 3.31, HBA 8, HBD 3, PSA 127.82, QED 0.44
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCC(N(C)CCO)CC3)c(F)c2)nc1-c1cnn(C(C)C)c1
InChIKey: CVLXNRIQVFIVGY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF-1 cells assessed as reduction in IL-6-induced STAT3 phosphorylation by flow cytometry
Measurement: IC50 = 692.1 nM (pChEMBL 6.159999847412109)
Descriptors: MW 467.59, ALogP 4.01, HBA 8, HBD 2, PSA 82.34, QED 0.52
Compound (SMILES): COc1cc(OC)c2c(c1)OC[C@@]1(C)NCC[C@@H]21
InChIKey: NYBQQHJGLBCUBL-IINYFYTJSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]-pindolol from human recombinant adrenergic Beta1 receptor expressed in Flp-In CHO cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 249.31, ALogP 1.93, HBA 4, HBD 1, PSA 39.72, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC(C(=O)O)CC2=O)cc1
InChIKey: PQTYDOPYQOAELL-UHFFFAOYSA-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 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 284.29, ALogP -0.23, HBA 4, HBD 2, PSA 117.77, QED 0.79
Compound (SMILES): C[C@@]1(O)CCC[C@H]1n1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIKey: QIEKHLDZKRQLLN-FOIQADDNSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: CDK4/Cyclin D3 Mobility Shift Assay: The purpose CDK4/Cyclin D3 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) in the presence of small molecule inhibitors by using a fluorescence based microfluidic mobility shift assay. CDK4/Cyclin D3 catalyzes the production of ADP from ATP that accompanies the phosphoryl transfer to the substrate peptide 5-FAM-Dyrktide (5-FAM-RRRFRPASPLRGPPK) (SEQ ID NO:2). The mobility shift assay electrophoretically separates the fluorescently labeled peptides (substrate and phosphorylated product) following the kinase reaction. Both substrate and product are measured and the ratio of these values is used to generate % Conversion of substrate to product by the LabChip EZ Reader. Typical reaction solutions contained 2% DMSO (± inhibitor), 10 mM MgCl2, 1 mM DTT, 2 mM ATP, 0.005% TW-20, 3 μM 5-FAM-Dyrktide, 2 nM (active sites) CDK4/Cyclin D3 in 40 mM HEPES buffer at pH 7.5.Inhibitor Ki determinations for non-phosphorylated CDK4/Cyclin D3 (LJIC-2007/2010) were initiated with the addition of ATP (50 μL final reaction volume), following a twelve minute pre-incubation of enzyme and inhibitor at 22° C. in the reaction mix. The reaction was stopped after 35 minutes by the addition of 50 μL of 25 mM EDTA. Ki determinations were made from a plot of the fractional velocity as a function of inhibitor concentration fit to the Morrison equation with the enzyme concentration as a variable.
Measurement: Ki = 1.37 nM (pChEMBL 8.859999656677246)
Descriptors: MW 471.53, ALogP 2.04, HBA 8, HBD 2, PSA 117.42, QED 0.69
Compound (SMILES): O=C(CC(=O)Nc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1)Nc1cccc(F)c1
InChIKey: OLZDZYHEIBZXCI-CSKARUKUSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of wild-type human partial length PIM3 (G16 to A317 residues) expressed in bacterial expression system after 1 hr by Z-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.43, ALogP 4.23, HBA 4, HBD 3, PSA 99.77, QED 0.41
Compound (SMILES): CN(CCc1ccc(-c2ccccc2)cc1)Cc1cn(C)c2ccc(C(=O)Nc3ccc(F)cc3)cc12
InChIKey: XYNOVGMRAYSMEO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human wild-type N-terminal GST-His6-fused FGFR1 C-terminal domain (G400 to R820 residues) expressed in Sf9 insect cells using Poly(Glu:Tyr)4:1 as substrate measured after 60 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 491.61, ALogP 6.91, HBA 3, HBD 1, PSA 37.27, QED 0.26
Compound (SMILES): C=CC(=O)Nc1ccc(-n2nc3c(=O)[nH]nc(N)c3c2-c2oc3ccc(C)cc3c2C)cc1
InChIKey: HKMTYQNMRIBAHX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA analysis
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 440.46, ALogP 3.85, HBA 7, HBD 3, PSA 131.83, QED 0.36
Compound (SMILES): Cc1nn(CC(F)(F)F)cc1Nc1ncc(Br)c(NCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: FFPHMUIGESPOTK-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human LRRK2 (970 to end residues) using RLGRDKYKTLRQIRQ as substrate incubated for 40 mins in presence of [gamma-33P-ATP] by radiometric scintillation assay
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 520.34, ALogP 3.31, HBA 8, HBD 3, PSA 127.82, QED 0.44
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCC(N(C)CCO)CC3)c(F)c2)nc1-c1cnn(C(C)C)c1
InChIKey: CVLXNRIQVFIVGY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human TF-1 cells assessed as reduction in IL-3-induced STAT5 phosphorylation by flow cytometry
Measurement: IC50 = 269.9 nM (pChEMBL 6.570000171661377)
Descriptors: MW 467.59, ALogP 4.01, HBA 8, HBD 2, PSA 82.34, QED 0.52
Compound (SMILES): COc1cc(OC)c2c(c1)OC[C@@]1(C)NCC[C@@H]21
InChIKey: NYBQQHJGLBCUBL-IINYFYTJSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-CGP12177 from human recombinant adrenergic Beta2 receptor expressed in Flp-In HEK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 249.31, ALogP 1.93, HBA 4, HBD 1, PSA 39.72, QED 0.87
Compound (SMILES): O=C(CC(=O)Nc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1)Nc1cccc(F)c1
InChIKey: OLZDZYHEIBZXCI-CSKARUKUSA-N
Target: Serine/threonine-protein kinase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: O00506
Assay: Inhibition of wild-type human partial length STK25 (V14 to H295 residues) expressed in bacterial expression system after 1 hr by Z-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.43, ALogP 4.23, HBA 4, HBD 3, PSA 99.77, QED 0.41
Compound (SMILES): CN(CCc1ccc(-c2ccccc2)cc1)Cc1cn(C)c2ccc(C(=O)Nc3ccc(F)cc3)cc12
InChIKey: XYNOVGMRAYSMEO-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of recombinant human N-terminal His6-fused PDK1 (M1 to M460 residues) expressed in Sf9 insect cells using tetra(LRRWSLG) peptide as substrate measured after 60 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 491.61, ALogP 6.91, HBA 3, HBD 1, PSA 37.27, QED 0.26
Compound (SMILES): C=CC(=O)Nc1ccc(-n2nc3c(=O)[nH]nc(N)c3c2-c2oc3ccc(C)cc3c2C)cc1
InChIKey: HKMTYQNMRIBAHX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 440.46, ALogP 3.85, HBA 7, HBD 3, PSA 131.83, QED 0.36
Compound (SMILES): Cc1nn(CC(F)(F)F)cc1Nc1ncc(Br)c(NCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: FFPHMUIGESPOTK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of human TTBK1 (1 to 479 residues) using Casein as substrate measured after 40 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 520.34, ALogP 3.31, HBA 8, HBD 3, PSA 127.82, QED 0.44
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCC(N(C)CCO)CC3)c(F)c2)nc1-c1cnn(C(C)C)c1
InChIKey: CVLXNRIQVFIVGY-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/JAK3 in human THP-1 cells assessed as reduction in IL-4-induced STAT6 phosphorylation by flow cytometry
Measurement: IC50 = 578.4 nM (pChEMBL 6.239999771118164)
Descriptors: MW 467.59, ALogP 4.01, HBA 8, HBD 2, PSA 82.34, QED 0.52
Compound (SMILES): COc1cc(OC)c2c(c1)OC[C@@]1(C)NCC[C@@H]21
InChIKey: NYBQQHJGLBCUBL-IINYFYTJSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [3H]-CGP12177 from human recombinant adrenergic Beta3 receptor expressed in Flp-In HEK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 249.31, ALogP 1.93, HBA 4, HBD 1, PSA 39.72, QED 0.87
Compound (SMILES): CN(CCc1ccc(-c2ccccc2)cc1)Cc1cn(C)c2ccc(C(=O)Nc3ccc(F)cc3)cc12
InChIKey: XYNOVGMRAYSMEO-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant human wild-type N-terminal GST-His6-fused KIT C-terminal domain (T544 to V976 residues) expressed in Sf9 insect cells using TRK-C derived peptide as substrate measured after 60 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 491.61, ALogP 6.91, HBA 3, HBD 1, PSA 37.27, QED 0.26
Compound (SMILES): Cc1nn(CC(F)(F)F)cc1Nc1ncc(Br)c(NCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: FFPHMUIGESPOTK-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of full length recombinant human IKKepsilon using casein as substrate incubated for 40 mins in presence of [gamma-33P-ATP] by radiometric scintillation assay
Measurement: IC50 = 552 nM (pChEMBL 6.260000228881836)
Descriptors: MW 520.34, ALogP 3.31, HBA 8, HBD 3, PSA 127.82, QED 0.44
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCC(N(C)CCO)CC3)c(F)c2)nc1-c1cnn(C(C)C)c1
InChIKey: CVLXNRIQVFIVGY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Mus musculus
UniProt: Q62120
Assay: Inhibition of JAK2 V617F mutant in BAF3 cells assessed as reduction in cell growth measured after 72 hrs by MTT assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 467.59, ALogP 4.01, HBA 8, HBD 2, PSA 82.34, QED 0.52
Compound (SMILES): COc1cc(OC)c2c(c1)OC[C@@]1(C)NCC[C@@H]21
InChIKey: NYBQQHJGLBCUBL-IINYFYTJSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH23390 from human recombinant dopamine D1 receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 249.31, ALogP 1.93, HBA 4, HBD 1, PSA 39.72, QED 0.87
Compound (SMILES): CN(CCc1ccc(-c2ccccc2)cc1)Cc1cn(C)c2ccc(C(=O)Nc3ccc(F)cc3)cc12
InChIKey: XYNOVGMRAYSMEO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of recombinant human N-terminal GST-His6-fused FGFR4 (R391 to T802 residues) expressed in baculovirus infected Sf9 cells using Poly(Glu:Tyr)4:1 as substrate measured after 60 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 491.61, ALogP 6.91, HBA 3, HBD 1, PSA 37.27, QED 0.26
Compound (SMILES): Cc1nn(CC(F)(F)F)cc1Nc1ncc(Br)c(NCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: FFPHMUIGESPOTK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PHR2
Assay: Inhibition of full length recombinant human ULK3 using casein as substrate incubated for 40 mins in presence of [gamma-33P-ATP] by radiometric scintillation assay
Measurement: IC50 = 946 nM (pChEMBL 6.019999980926514)
Descriptors: MW 520.34, ALogP 3.31, HBA 8, HBD 3, PSA 127.82, QED 0.44
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCC(N(C)CCO)CC3)c(F)c2)nc1-c1cnn(C(C)C)c1
InChIKey: CVLXNRIQVFIVGY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 467.59, ALogP 4.01, HBA 8, HBD 2, PSA 82.34, QED 0.52
Compound (SMILES): COc1cc(OC)c2c(c1)OC[C@@]1(C)NCC[C@@H]21
InChIKey: NYBQQHJGLBCUBL-IINYFYTJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human recombinant dopamine D2 receptor expressed in stable fibroblast cells after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 249.31, ALogP 1.93, HBA 4, HBD 1, PSA 39.72, QED 0.87
Compound (SMILES): CN(CCc1ccc(-c2ccccc2)cc1)Cc1cn(C)c2ccc(C(=O)Nc3ccc(F)cc3)cc12
InChIKey: XYNOVGMRAYSMEO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human wild-type N-terminal GST-His6-fused EGFR C-terminal domain (H672 to A1210) expressed in Sf9 insect cells using Poly(Glu:Tyr)4:1 as substrate measured after 60 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 491.61, ALogP 6.91, HBA 3, HBD 1, PSA 37.27, QED 0.26
Compound (SMILES): Cc1nn(CC(F)(F)F)cc1Nc1ncc(Br)c(NCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: FFPHMUIGESPOTK-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of full length recombinant human MKNK2 using myelin basic protein as substrate incubated for 40 mins in presence of [gamma-33P-ATP] by radiometric scintillation assay
Measurement: IC50 = 1369 nM (pChEMBL 5.860000133514404)
Descriptors: MW 520.34, ALogP 3.31, HBA 8, HBD 3, PSA 127.82, QED 0.44
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCC(N(C)CCO)CC3)c(F)c2)nc1-c1cnn(C(C)C)c1
InChIKey: CVLXNRIQVFIVGY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 64400 nM (pChEMBL 4.190000057220459)
Descriptors: MW 467.59, ALogP 4.01, HBA 8, HBD 2, PSA 82.34, QED 0.52
Compound (SMILES): COc1cc(OC)c2c(c1)OC[C@@]1(C)NCC[C@@H]21
InChIKey: NYBQQHJGLBCUBL-IINYFYTJSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human recombinant dopamine D3 receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 249.31, ALogP 1.93, HBA 4, HBD 1, PSA 39.72, QED 0.87
Compound (SMILES): CN(CCc1ccc(-c2ccccc2)cc1)Cc1cn(C)c2ccc(C(=O)Nc3ccc(F)cc3)cc12
InChIKey: XYNOVGMRAYSMEO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant human full-length N-terminal GST-His6-fused SRC (M1 to L536 residues) expressed in Sf9 insect cells using Poly(Glu:Tyr)4:1 as substrate measured after 60 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 491.61, ALogP 6.91, HBA 3, HBD 1, PSA 37.27, QED 0.26
Compound (SMILES): Cc1nn(CC(F)(F)F)cc1Nc1ncc(Br)c(NCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: FFPHMUIGESPOTK-UHFFFAOYSA-N
Target: Death-associated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43293
Assay: Inhibition of recombinant human ZIPK (1 to 290 residues) using KKLNRTLSFAEPG as substrate measured after 40 mins in presence of [gamma33P]ATP by radiometric scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 520.34, ALogP 3.31, HBA 8, HBD 3, PSA 127.82, QED 0.44
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCC(N(C)CCO)CC3)c(F)c2)nc1-c1cnn(C(C)C)c1
InChIKey: CVLXNRIQVFIVGY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 78100 nM (pChEMBL 4.110000133514404)
Descriptors: MW 467.59, ALogP 4.01, HBA 8, HBD 2, PSA 82.34, QED 0.52
Compound (SMILES): COc1cc(OC)c2c(c1)OC[C@@]1(C)NCC[C@@H]21
InChIKey: NYBQQHJGLBCUBL-IINYFYTJSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-methylspiperone from human recombinant dopamine D4 receptor expressed in Stable HEK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 249.31, ALogP 1.93, HBA 4, HBD 1, PSA 39.72, QED 0.87