lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(OC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)C(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: NGWLUMJRYXLLMK-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of nucleotide-binding oligomerization domain containing 2 (NOD2) and receptor-interacting serine-threonine kinase 2 (RIPK2): Fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) 
Measurement: IC50  49751 nM (pChEMBL 4.302999973297119)
Descriptors: MW 450.51, ALogP 2.48, HBA 7, HBD 1, PSA 132.68, QED 0.4
Compound (SMILES): COc1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ncccc2c1
InChIKey: RLZJNPJCERRTFV-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 359.36, ALogP 2.95, HBA 6, HBD 1, PSA 111.43, QED 0.55
Compound (SMILES): CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)C1C(=O)NO
InChIKey: MAVDNGWEBZTACC-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Enzyme Assay: The molecules are tested in dose-response studies on the following enzymes MMP1, MMP3, MMP9, ADAMS and ADAM10 according to the same protocol as that described for the TACE enzyme in example 28 but with different substrates (MMP R&D system reference: P126-990 and ADAM R&D system reference: ES003).
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 414.51, ALogP 0.45, HBA 7, HBD 3, PSA 116.17, QED 0.36
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2C(=O)Nc2nc(-c3ccccc3)cs2)cc1
InChIKey: QZUGMNXETPARLI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Inhibition of N-terminal His6 tagged USP8 (734 to 1110 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using ubiquitin-rhodamine-110 as substrate preincubated with compound for 30 mins followed by substrate addition measured after 30 mins by fluorometric assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 517.55, ALogP 6.19, HBA 5, HBD 2, PSA 88.16, QED 0.32
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(-c3c(O)ccc4ccccc34)c(O)c3ccccc23)cc1
InChIKey: QDCJDYWGYVPBDO-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to full length STAT3 (unknown origin) by Surface plasmon resonance
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 471.53, ALogP 5.88, HBA 5, HBD 3, PSA 95.86, QED 0.28
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(S(=O)(=O)NC2CC2)ccc1-c1ccsc1
InChIKey: CCAWRGNYALGPQH-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 481.52, ALogP 5.52, HBA 4, HBD 3, PSA 87.3, QED 0.43
Compound (SMILES): COc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(C#N)cc5)CC4)cn3)CC2)cc1
InChIKey: JKGJLUCJLNJXKG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 565.67, ALogP 4.09, HBA 7, HBD 1, PSA 115.63, QED 0.41
Compound (SMILES): Nc1c[nH]c(=O)c2cc(-c3ccccc3)sc12
InChIKey: FBVOPOZVLBHOHR-UHFFFAOYSA-N
Target: Protein tyrosine phosphatase type IVA 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12974
Assay: Inhibition of human PRL2 expressed in Escherichia coli using TAMRA-Thr-Ala-Asp-Ile-Tyr(PO3H2)-Glu-NH2 substrate by immobilized metal ion affinity-based fluorescence polarization assay
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 242.3, ALogP 2.84, HBA 3, HBD 2, PSA 58.88, QED 0.69
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2ccc(Cl)cc2NC(=O)c2ccc(C(F)(F)F)cc2)c1
InChIKey: LOUUYASGVWWLFM-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 462.81, ALogP 5.56, HBA 3, HBD 3, PSA 95.5, QED 0.46
Compound (SMILES): O=C(O)Cc1cccc(NC(=O)c2ccccc2NC(=O)c2ccc(C(F)(F)F)cc2)c1
InChIKey: WGEMFYPGQRNTAS-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 442.39, ALogP 4.84, HBA 3, HBD 3, PSA 95.5, QED 0.51
Compound (SMILES): O=C(O)CCc1cccc(NC(=O)c2ccccc2NC(=O)c2ccc(C(F)(F)F)cc2)c1
InChIKey: XDZNFDLKOADAIR-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 456.42, ALogP 5.23, HBA 3, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): O=C(O)Cc1cccc(NC(=O)c2ccccc2NC(=O)c2ccc(-c3ccccc3)cc2)c1
InChIKey: HLJNMNGILDJVBV-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 450.49, ALogP 5.49, HBA 3, HBD 3, PSA 95.5, QED 0.35
Compound (SMILES): CSc1ccc(C(=O)Nc2ccccc2C(=O)Nc2cccc(CC(=O)O)c2)cc1
InChIKey: IPEYXJWSWJYBLB-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 420.49, ALogP 4.54, HBA 4, HBD 3, PSA 95.5, QED 0.49
Compound (SMILES): O=C(O)Cc1cccc(NC(=O)c2ccccc2NC(=O)c2ccc(SC(F)(F)F)cc2)c1
InChIKey: GJWAWLRBHUSCMC-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 474.46, ALogP 5.43, HBA 4, HBD 3, PSA 95.5, QED 0.4
Compound (SMILES): O=C(O)Cc1cccc(NC(=O)c2ccccc2NC(=O)c2ccc3ccccc3c2)c1
InChIKey: MXUCGKHCNSQKER-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 424.46, ALogP 4.97, HBA 3, HBD 3, PSA 95.5, QED 0.41
Compound (SMILES): COc1cc2nncc(-c3cnc(N4CCC(O)(c5cccnc5)CC4)c(C)c3)c2cc1OC
InChIKey: FEGRSUIQAKRFCI-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A catalytic domain pre-incubated for 5 mins before [3H]cAMP substrate addition and measured 20 mins post substrate addition by scintillation proximity assay
Measurement: IC50 = 1.52 nM (pChEMBL 8.819999694824219)
Descriptors: MW 457.53, ALogP 3.9, HBA 8, HBD 1, PSA 93.49, QED 0.48
Compound (SMILES): COc1cc2nncc(-c3cnc(N4CCC(O)(c5ccc(F)nc5)CC4)c(C)c3)c2cc1OC
InChIKey: HERYOHUMBQWYLK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A catalytic domain pre-incubated for 5 mins before [3H]cAMP substrate addition and measured 20 mins post substrate addition by scintillation proximity assay
Measurement: IC50 = 2.86 nM (pChEMBL 8.539999961853027)
Descriptors: MW 475.52, ALogP 4.04, HBA 8, HBD 1, PSA 93.49, QED 0.43
Compound (SMILES): O=C(NCc1ccncc1)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: BVGRLIKCJLZVRK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 338.79, ALogP 4.46, HBA 3, HBD 1, PSA 51.22, QED 0.75
Compound (SMILES): O=C(NCc1ccncc1)c1ccc(Oc2ccc(F)cc2)cc1
InChIKey: VWAWBZYBSWVMRW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 322.34, ALogP 3.94, HBA 3, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): N#Cc1ccccc1Oc1ccc(C(=O)NCc2ccccc2)cc1
InChIKey: PNXHUKPFSGHNBN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.37, ALogP 4.28, HBA 3, HBD 1, PSA 62.12, QED 0.76
Compound (SMILES): N#Cc1ccccc1Oc1ccc(C(=O)NCc2cccnc2)cc1
InChIKey: KDXXYHDZDWLQGL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.36, ALogP 3.68, HBA 4, HBD 1, PSA 75.01, QED 0.77
Compound (SMILES): N#Cc1ccccc1Oc1ccc(C(=O)NCc2ccncn2)cc1
InChIKey: OLIKAINVOFFOAJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.35, ALogP 3.07, HBA 5, HBD 1, PSA 87.9, QED 0.78
Compound (SMILES): CCCc1c(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cnn1-c1ccccc1
InChIKey: MOBKKWWSLMVASV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha in human PBMC assessed as inhibition of LPS-induced TNF-alpha production incubated for 30 mins prior to LPS challenge measured after 7 hrs by ELISA
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 426.54, ALogP 3.64, HBA 5, HBD 1, PSA 84.3, QED 0.63
Compound (SMILES): CCCc1c(C(=O)Nc2cc(C#N)ccc2C)cnn1-c1ccccc1
InChIKey: FTODTSYAAMJVFE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha in human TC28 cells assessed as inhibition of IL-1-induced PGE2 production incubated for 20 mins prior to IL-1 challenge measured after 24 hrs by ELISA
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 344.42, ALogP 4.26, HBA 4, HBD 1, PSA 70.71, QED 0.75
Compound (SMILES): CCCc1c(C(=O)Nc2cc(C(=O)O)ccc2C)cnn1-c1ccccc1
InChIKey: ZKRSCBYEQQWNMS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha in human PBMC assessed as inhibition of LPS-induced TNF-alpha production incubated for 30 mins prior to LPS challenge measured after 7 hrs by ELISA
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 363.42, ALogP 4.08, HBA 4, HBD 2, PSA 84.22, QED 0.69
Compound (SMILES): N#Cc1ccnc(Nc2cc(C3CCN(C4COC4)CC3)cc(N3CCC(F)(F)C3)n2)c1
InChIKey: RHFIAUKMKYHHFA-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of MKK7 (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 440.5, ALogP 3.52, HBA 7, HBD 1, PSA 77.31, QED 0.76
Compound (SMILES): C[C@H]1CCCN(c2ncnc3[nH]cc(-c4cccc(C#N)c4)c23)C1
InChIKey: WVOMGQLDVCJODR-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 317.4, ALogP 3.73, HBA 4, HBD 1, PSA 68.6, QED 0.78
Compound (SMILES): CN(C)c1ncnc2[nH]cc(-c3cccc(C#N)c3)c12
InChIKey: JLOZHIGASXYVKY-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 in human PBMCs by ActivX KiNativ method
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 263.3, ALogP 2.56, HBA 4, HBD 1, PSA 68.6, QED 0.77
Compound (SMILES): CCN(CC)c1ncnc2[nH]cc(-c3cccc(C#N)c3)c12
InChIKey: CHQSECXFXGQREC-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Lantha Screen Technology Assay: LRRK2 kinase activity was measured using Lantha Screen technology from Invitrogen. GST-tagged truncated LRRK2 from Invitrogen (Cat # PV4874) was incubated with a fluorescein-labeled peptide substrate based upon ezrin/radixin/moesin (ERM), also known as LRRKtide (Invitrogen cat #PR8976A), in the presence of a dose response of compound. Upon completion, the assay was stopped and detected with a terbium labeled anti-phospho-ERM antibody (Invitrogen, cat #PR8975A). The assay was carried out under the following protocol: 3 uL of a working solution of substrate (233 nM LRRKtide, 117 uM ATP) prepared in assay buffer (50 mM HEEPES, pH 7.5, 3 mM MgCl2, with 2 mM DTT and 0.01% Brij35 added fresh) was added to a low volume Greiner 384-well plate. The compound dose response was prepared by diluting compound to a top concentration of 3.16 mM in 100% DMSO and serial diluted by half-log in DMSO 11 times. Aliquots (3.5 uL) of the 100% DMSO dose response were mixed with 46.5 uL water.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 291.36, ALogP 3.34, HBA 4, HBD 1, PSA 68.6, QED 0.8
Compound (SMILES): N#Cc1cccc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1
InChIKey: BHTWDJBVZQBRKP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 in human PBMCs by ActivX KiNativ method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 305.34, ALogP 2.33, HBA 5, HBD 1, PSA 77.83, QED 0.79
Compound (SMILES): c1ccc(-c2c[nH]c3ncnc(N4CCOCC4)c23)cc1
InChIKey: MUOUHNBOXJIELS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of recombinant N-terminal His6-tagged human STK4 (43 to 431 residues) expressed in Escherichia coli using myelin basic protein as substrate in presence of ATP by ADP-Glo luminescence kinase assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 280.33, ALogP 2.46, HBA 4, HBD 1, PSA 54.04, QED 0.78
Compound (SMILES): COc1cccc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1
InChIKey: QZZMUIJVVAGHJA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of recombinant N-terminal His6-tagged human STK4 (43 to 431 residues) expressed in Escherichia coli using myelin basic protein as substrate in presence of ATP by ADP-Glo luminescence kinase assay
Measurement: IC50 = 836 nM (pChEMBL 6.079999923706055)
Descriptors: MW 310.36, ALogP 2.47, HBA 5, HBD 1, PSA 63.27, QED 0.8
Compound (SMILES): Clc1cccc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1
InChIKey: ONFLVQULIQDDSN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Binding affinity to recombinant N-terminal His6-tagged human STK3 (18 to 311 residues) expressed in Escherichia coli assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 314.78, ALogP 3.11, HBA 4, HBD 1, PSA 54.04, QED 0.79
Compound (SMILES): N#Cc1cccc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1F
InChIKey: YIDVVQGSCVWPGO-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Lantha Screen Technology Assay: LRRK2 kinase activity was measured using Lantha Screen technology from Invitrogen. GST-tagged truncated LRRK2 from Invitrogen (Cat # PV4874) was incubated with a fluorescein-labeled peptide substrate based upon ezrin/radixin/moesin (ERM), also known as LRRKtide (Invitrogen cat #PR8976A), in the presence of a dose response of compound. Upon completion, the assay was stopped and detected with a terbium labeled anti-phospho-ERM antibody (Invitrogen, cat #PR8975A). The assay was carried out under the following protocol: 3 uL of a working solution of substrate (233 nM LRRKtide, 117 uM ATP) prepared in assay buffer (50 mM HEEPES, pH 7.5, 3 mM MgCl2, with 2 mM DTT and 0.01% Brij35 added fresh) was added to a low volume Greiner 384-well plate. The compound dose response was prepared by diluting compound to a top concentration of 3.16 mM in 100% DMSO and serial diluted by half-log in DMSO 11 times. Aliquots (3.5 uL) of the 100% DMSO dose response were mixed with 46.5 uL water.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 323.33, ALogP 2.47, HBA 5, HBD 1, PSA 77.83, QED 0.78
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2cc(-c3ccc4c(N)n[nH]c4c3)ccn2)CC1
InChIKey: ABPMTNUZKFZRKL-DYLHXGEVSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human coagulation factor 7a
Measurement: Ki > 10890 nM (pChEMBL 4.9629998207092285)
Descriptors: MW 468.61, ALogP 4.37, HBA 5, HBD 4, PSA 122.71, QED 0.32
Compound (SMILES): Cn1cc(-c2c[nH]c3ncnc(N4CCOCC4)c23)cn1
InChIKey: VNWKCLDQBNSJJO-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 in human PBMCs by ActivX KiNativ method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 284.32, ALogP 1.19, HBA 6, HBD 1, PSA 71.86, QED 0.77
Compound (SMILES): C[C@H]1CN(c2ncnc3[nH]cc(-c4cccc(C#N)c4)c23)CCO1
InChIKey: PFFIEMXZEROLOA-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P289
Assay: Inhibition of human recombinant MST4 using Ser/Thr peptide 7 substrate after 60 mins by Z-Lyte assay
Measurement: IC50 = 1099 nM (pChEMBL 5.960000038146973)
Descriptors: MW 319.37, ALogP 2.72, HBA 5, HBD 1, PSA 77.83, QED 0.79
Compound (SMILES): N#Cc1cccc(-c2c[nH]c3ncnc(N4CCOC(C#N)C4)c23)c1
InChIKey: YDRMVAPJCHICGE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P289
Assay: Inhibition of human recombinant MST4 using Ser/Thr peptide 7 substrate after 60 mins by Z-Lyte assay
Measurement: IC50 = 6208 nM (pChEMBL 5.210000038146973)
Descriptors: MW 330.35, ALogP 2.23, HBA 6, HBD 1, PSA 101.62, QED 0.77
Compound (SMILES): N#Cc1cccc(-c2c[nH]c3ncnc(N4CCOC(c5ccno5)C4)c23)c1
InChIKey: NERVYHZAYISIMC-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Lantha Screen Technology Assay: LRRK2 kinase activity was measured using Lantha Screen technology from Invitrogen. GST-tagged truncated LRRK2 from Invitrogen (Cat # PV4874) was incubated with a fluorescein-labeled peptide substrate based upon ezrin/radixin/moesin (ERM), also known as LRRKtide (Invitrogen cat #PR8976A), in the presence of a dose response of compound. Upon completion, the assay was stopped and detected with a terbium labeled anti-phospho-ERM antibody (Invitrogen, cat #PR8975A). The assay was carried out under the following protocol: 3 uL of a working solution of substrate (233 nM LRRKtide, 117 uM ATP) prepared in assay buffer (50 mM HEEPES, pH 7.5, 3 mM MgCl2, with 2 mM DTT and 0.01% Brij35 added fresh) was added to a low volume Greiner 384-well plate. The compound dose response was prepared by diluting compound to a top concentration of 3.16 mM in 100% DMSO and serial diluted by half-log in DMSO 11 times. Aliquots (3.5 uL) of the 100% DMSO dose response were mixed with 46.5 uL water.
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 372.39, ALogP 3.06, HBA 7, HBD 1, PSA 103.86, QED 0.59
Compound (SMILES): Cc1noc(C2CN(c3ncnc4[nH]cc(-c5cccc(C#N)c5)c34)CCO2)n1
InChIKey: YSXZVUXTUVKHPF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P289
Assay: Inhibition of human recombinant MST4 using Ser/Thr peptide 7 substrate after 60 mins by Z-Lyte assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 387.4, ALogP 2.77, HBA 8, HBD 1, PSA 116.75, QED 0.57
Compound (SMILES): Cc1nc([C@@H]2CN(c3ncnc4[nH]cc(-c5cccc(C#N)c5)c34)CCO2)no1
InChIKey: SAOVTENLRUIQAM-INIZCTEOSA-N
Target: Serine/threonine-protein kinase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P289
Assay: Inhibition of human recombinant MST4 using Ser/Thr peptide 7 substrate after 60 mins by Z-Lyte assay
Measurement: IC50 = 12095 nM (pChEMBL 4.920000076293945)
Descriptors: MW 387.4, ALogP 2.77, HBA 8, HBD 1, PSA 116.75, QED 0.57
Compound (SMILES): N#Cc1cccc(-c2c[nH]c3ncnc(N4CC5CCOC5C4)c23)c1
InChIKey: GQERVRMWWVZZDB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P289
Assay: Inhibition of human recombinant MST4 using Ser/Thr peptide 7 substrate after 60 mins by Z-Lyte assay
Measurement: IC50 = 10218 nM (pChEMBL 4.989999771118164)
Descriptors: MW 331.38, ALogP 2.72, HBA 5, HBD 1, PSA 77.83, QED 0.78
Compound (SMILES): O=C1CNCC2=C1C(c1ccccc1F)c1c[nH]nc1N2
InChIKey: ITULOGMVDYUWCK-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 284.29, ALogP 1.53, HBA 4, HBD 3, PSA 69.81, QED 0.74
Compound (SMILES): CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)C2c1ccc(Sc2nc3ccccc3[nH]2)o1
InChIKey: QNOOVTZVMOOSAW-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of poly-histidine tagged full length recombinant aurora A (unknown origin) assessed as phosphorylation of NuMA-histidine substrate by scintillation counting analysis
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 474.54, ALogP 5.38, HBA 7, HBD 3, PSA 113.01, QED 0.33
Compound (SMILES): CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)[C@H]2c1cccc(Oc2nc3ccccc3[nH]2)c1
InChIKey: YXMQIWJYPNBZJS-QFIPXVFZSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant full length His-tagged human Aurora B expressed in baculovirus expression system by Z'LYTE assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 468.51, ALogP 5.42, HBA 6, HBD 3, PSA 109.1, QED 0.34
Compound (SMILES): CN[C@@H]1CCN(c2cnnc(NCC(C)C)c2)C1
InChIKey: UDERFTNWMWSEFW-LLVKDONJSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human recombinant histamine H4 receptor expressed in SK-N-MC cells assessed as inhibition of forskolin-stimulated cAMP-mediated reporter gene activity
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 249.36, ALogP 1.34, HBA 5, HBD 2, PSA 53.08, QED 0.82
Compound (SMILES): CN[C@@H]1CCN(c2cnnc(NC3CC4CCC3C4)c2)C1
InChIKey: ACKWPAAIJCHTIB-PYYBWGNESA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Binding Assay: Cell pellets from SK-N-MC cells stably or transiently transfected with human H4 receptor (NCBI accession No. AF312230) were used for the binding assays. Cell pellets were homogenized in 50 mM Tris/5 mM EDTA buffer and supernatants from an 800 g spin were collected and recentrifuged at 30,000 g for 30 min. Pellets were rehomogenized in 50 mM Tris/5 mM EDTA buffer. For competition binding studies, cell membranes were incubated with 2x KD (10 nM),[3H] histamine (Specific activity: 14.2 to 23 Ci/mmol), with or without test compounds for 45 to 60 min at 4 to 25° C. Ki values were calculated based on an experimentally determined appropriate KD values according to Cheng and Prusoff (Biochem. Pharmacol. 1973, 22(23):3099-3108).
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 287.41, ALogP 1.88, HBA 5, HBD 2, PSA 53.08, QED 0.89
Compound (SMILES): Cc1nc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc2n1C(C)C
InChIKey: QYBGBLQCOOISAR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 354.42, ALogP 1.59, HBA 9, HBD 1, PSA 107.87, QED 0.76
Compound (SMILES): COc1cc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4cccc(C)c4)cn3)c2)cc(OC)c1OC
InChIKey: MTFAYLZZDJGFGV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) by time-resolved fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 501.54, ALogP 5.1, HBA 7, HBD 3, PSA 115.74, QED 0.31
Compound (SMILES): O/N=C1/c2ccccc2-c2nc3ccccc3nc21
InChIKey: SZHHSFHOIDCNLD-JXAWBTAJSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1delta (unknown origin) by KINOMEScan assay
Measurement: Kd = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 247.26, ALogP 2.84, HBA 4, HBD 1, PSA 58.37, QED 0.38
Compound (SMILES): O=C(O/N=C1/c2ccccc2-c2nc3ccccc3nc21)c1ccco1
InChIKey: WBSWWONMTZEOGS-NKFKGCMQSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1delta (unknown origin) by KINOMEScan assay
Measurement: Kd = 560 nM (pChEMBL 6.25)
Descriptors: MW 341.33, ALogP 3.81, HBA 6, HBD 0, PSA 77.58, QED 0.36
Compound (SMILES): COc1ccc(C(=O)O/N=C2/c3ccccc3-c3nc4ccccc4nc32)cc1OC
InChIKey: VMVANPCSWYULOT-QYQHSDTDSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1delta (unknown origin) by KINOMEScan assay
Measurement: Kd = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 411.42, ALogP 4.24, HBA 7, HBD 0, PSA 82.9, QED 0.33
Compound (SMILES): COc1ccc2c(c1)OCC(C(=O)NC(=O)N(CC(=O)NCCCCCCNC(=O)c1ccc(-c3n[nH]c4ccccc34)cc1)CC(C)C)O2
InChIKey: MBZXMVKLFZXZRB-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin)
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 684.79, ALogP 4.68, HBA 8, HBD 4, PSA 163.98, QED 0.13
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3nccc(-c4cccnc4)n3)c2)cc1
InChIKey: VZEONOGFXYTZGT-WEVVVXLNSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) after 1 hr incubation
Measurement: IC50 = 809 nM (pChEMBL 6.090000152587891)
Descriptors: MW 493.57, ALogP 4.59, HBA 7, HBD 3, PSA 112.14, QED 0.29
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2ccc(Nc3nccc(-c4cccnc4)n3)cc2)c1
InChIKey: RADRIIWGHYFWPP-WEVVVXLNSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3-mediated c-jun phosphorylation in human HeLa cells after 1 hr incubation
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 493.57, ALogP 4.59, HBA 7, HBD 3, PSA 112.14, QED 0.29
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2ccc(Nc3nccc(-c4c(-c5ccccc5)nn5ccccc45)n3)cc2)c1
InChIKey: OCZDPFMSAKKNRH-OQLLNIDSSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) after 1 hr incubation
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 608.71, ALogP 6.51, HBA 8, HBD 3, PSA 116.55, QED 0.15
Compound (SMILES): O=C(c1ccccc1O)c1[nH]c(Cl)c(Cl)c1-n1c(C(=O)c2ccccc2O)cc(Cl)c1Cl
InChIKey: QYPJBTMRYKRTFG-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii Dihydrofolate reductase
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 510.16, ALogP 6.29, HBA 5, HBD 3, PSA 95.32, QED 0.28
Compound (SMILES): CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC1(CO)C/C(=C/CC(C)C)C(=O)O1
InChIKey: JFAIQUNDRVEIFN-UIDAQTEXSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCepsilon (unknown origin) in presence of nuclear membrane mimetic lipid mixture
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 476.7, ALogP 6.99, HBA 5, HBD 1, PSA 72.83, QED 0.09
Compound (SMILES): Fc1cccc(F)c1-c1ccc2[nH]nc(-c3cncc(O[C@H]4CNCCC45CC5)n3)c2c1
InChIKey: FCGLYPSBPNFQRF-FQEVSTJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 433.46, ALogP 4.49, HBA 5, HBD 2, PSA 75.72, QED 0.5
Compound (SMILES): COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cc5[nH]c([C@@H]6C[C@H](C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5s4)s3)cc2)[nH]1)C(C)C
InChIKey: YCBGAHFPRWRCEG-VDNLBMKXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Q-patch assay
Measurement: IC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 829.06, ALogP 7.99, HBA 10, HBD 4, PSA 174.64, QED 0.1
Compound (SMILES): CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC1(CO)C/C(=C\CC(C)C)C(=O)O1
InChIKey: JFAIQUNDRVEIFN-OHBRCZGKSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCepsilon (unknown origin) in presence of nuclear membrane mimetic lipid mixture
Measurement: Ki = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 476.7, ALogP 6.99, HBA 5, HBD 1, PSA 72.83, QED 0.09
Compound (SMILES): CCCCCC1CC1CC1CC1CCCCCCCC(=O)OCC1(CO)C/C(=C/CC(C)C)C(=O)O1
InChIKey: IHPBZPYDPATSLB-QQXSKIMKSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCepsilon (unknown origin) in presence of nuclear membrane mimetic lipid mixture
Measurement: Ki = 30.7 nM (pChEMBL 7.510000228881836)
Descriptors: MW 504.75, ALogP 7.15, HBA 5, HBD 1, PSA 72.83, QED 0.11
Compound (SMILES): CCCCCC1CC1CC1CC1CCCCCCCC(=O)OCC1(CO)C/C(=C\CC(C)C)C(=O)O1
InChIKey: IHPBZPYDPATSLB-WGOQTCKBSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCepsilon (unknown origin) in presence of nuclear membrane mimetic lipid mixture
Measurement: Ki = 19.84 nM (pChEMBL 7.699999809265137)
Descriptors: MW 504.75, ALogP 7.15, HBA 5, HBD 1, PSA 72.83, QED 0.11
Compound (SMILES): CCCCCC1OC1CC1OC1CCCCCCCC(=O)OCC1(CO)C/C(=C/CC(C)C)C(=O)O1
InChIKey: IPBIYLHQBHMHCN-JWGURIENSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCepsilon (unknown origin) in presence of nuclear membrane mimetic lipid mixture
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 508.7, ALogP 5.42, HBA 7, HBD 1, PSA 97.89, QED 0.11
Compound (SMILES): CCCCCC1OC1CC1OC1CCCCCCCC(=O)OCC1(CO)C/C(=C\CC(C)C)C(=O)O1
InChIKey: IPBIYLHQBHMHCN-CJLVFECKSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCepsilon (unknown origin) in presence of nuclear membrane mimetic lipid mixture
Measurement: Ki = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 508.7, ALogP 5.42, HBA 7, HBD 1, PSA 97.89, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)OCC1(CO)C/C(=C/CC(C)C)C(=O)O1
InChIKey: UIZGGLNYSWRCAR-QLYXXIJNSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCepsilon (unknown origin) in presence of nuclear membrane mimetic lipid mixture
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 480.73, ALogP 7.44, HBA 5, HBD 1, PSA 72.83, QED 0.1
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)OCC1(CO)C/C(=C\CC(C)C)C(=O)O1
InChIKey: UIZGGLNYSWRCAR-YYADALCUSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCepsilon (unknown origin) in presence of nuclear membrane mimetic lipid mixture
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 480.73, ALogP 7.44, HBA 5, HBD 1, PSA 72.83, QED 0.1
Compound (SMILES): CC(C)C/C=C1\CC(CO)(COC(=O)CC(CC(C)C)CC(C)C)OC1=O
InChIKey: QVOXHUHSSXCOAL-UFWORHAWSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCepsilon (unknown origin) in presence of nuclear membrane mimetic lipid mixture
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 382.54, ALogP 4.28, HBA 5, HBD 1, PSA 72.83, QED 0.43
Compound (SMILES): CCCCCCCCC#CCCCCCCCC(=O)OCC1(CO)C/C(=C/CC(C)C)C(=O)O1
InChIKey: NSAORZLENDLHHH-QLYXXIJNSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCepsilon (unknown origin) in presence of nuclear membrane mimetic lipid mixture
Measurement: Ki = 34.6 nM (pChEMBL 7.460000038146973)
Descriptors: MW 476.7, ALogP 6.66, HBA 5, HBD 1, PSA 72.83, QED 0.1
Compound (SMILES): CCCCCCCCC#CCCCCCCCC(=O)OCC1(CO)C/C(=C\CC(C)C)C(=O)O1
InChIKey: NSAORZLENDLHHH-YYADALCUSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCepsilon (unknown origin) in presence of nuclear membrane mimetic lipid mixture
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 476.7, ALogP 6.66, HBA 5, HBD 1, PSA 72.83, QED 0.1
Compound (SMILES): CCCCCCC#CC#CCCCCCCCC(=O)OCC1(CO)C/C(=C/CC(C)C)C(=O)O1
InChIKey: AJTSZCJSPWNPKP-QLYXXIJNSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCepsilon (unknown origin) in presence of nuclear membrane mimetic lipid mixture
Measurement: Ki = 40.3 nM (pChEMBL 7.389999866485596)
Descriptors: MW 472.67, ALogP 5.89, HBA 5, HBD 1, PSA 72.83, QED 0.13
Compound (SMILES): CCCCCCC#CC#CCCCCCCCC(=O)OCC1(CO)C/C(=C\CC(C)C)C(=O)O1
InChIKey: AJTSZCJSPWNPKP-YYADALCUSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCepsilon (unknown origin) in presence of nuclear membrane mimetic lipid mixture
Measurement: Ki = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 472.67, ALogP 5.89, HBA 5, HBD 1, PSA 72.83, QED 0.13
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCC/C=C1/CC(CO)(COC(=O)C(C)(C)C)OC1=O
InChIKey: VANSLOBMJZSUSD-ALPHVNEASA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCepsilon (unknown origin) in presence of nuclear membrane mimetic lipid mixture
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 476.7, ALogP 6.99, HBA 5, HBD 1, PSA 72.83, QED 0.11
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCC/C=C1\CC(CO)(COC(=O)C(C)(C)C)OC1=O
InChIKey: VANSLOBMJZSUSD-ZHWZMQKBSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCepsilon (unknown origin) in presence of nuclear membrane mimetic lipid mixture
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 476.7, ALogP 6.99, HBA 5, HBD 1, PSA 72.83, QED 0.11
Compound (SMILES): CCCCCC1CC1CC1CC1CCCCCCC/C=C1/CC(CO)(COC(=O)C(C)(C)C)OC1=O
InChIKey: SMOYJWUKHYTHIN-XYGWBWBKSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCepsilon (unknown origin) in presence of nuclear membrane mimetic lipid mixture
Measurement: Ki = 58.8 nM (pChEMBL 7.230000019073486)
Descriptors: MW 504.75, ALogP 7.15, HBA 5, HBD 1, PSA 72.83, QED 0.13
Compound (SMILES): CCCCCC1CC1CC1CC1CCCCCCC/C=C1\CC(CO)(COC(=O)C(C)(C)C)OC1=O
InChIKey: SMOYJWUKHYTHIN-PCLIKHOPSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCepsilon (unknown origin) in presence of nuclear membrane mimetic lipid mixture
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 504.75, ALogP 7.15, HBA 5, HBD 1, PSA 72.83, QED 0.13
Compound (SMILES): CCCCCCCCCCCCCCCCC/C=C1\CC(=O)OC1(CO)COC(=O)C(C)(C)C
InChIKey: GQLCVGQQDYKVCM-NJNXFGOHSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCepsilon (unknown origin) in presence of nuclear membrane mimetic lipid mixture
Measurement: Ki = 45.1 nM (pChEMBL 7.349999904632568)
Descriptors: MW 480.73, ALogP 7.44, HBA 5, HBD 1, PSA 72.83, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCCCCC/C=C1/CC(=O)OC1(CO)COC(=O)C(C)(C)C
InChIKey: GQLCVGQQDYKVCM-DAFNUICNSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCepsilon (unknown origin) in presence of nuclear membrane mimetic lipid mixture
Measurement: Ki = 34.2 nM (pChEMBL 7.46999979019165)
Descriptors: MW 480.73, ALogP 7.44, HBA 5, HBD 1, PSA 72.83, QED 0.12
Compound (SMILES): OC[C@H]1O[C@@H]2N=C(SCCCCCCCCCCCCCCCCF)O[C@@H]2[C@@H](O)[C@@H]1O
InChIKey: CROBGKVKJCOLFO-BDHVOXNPSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human beta-glucocerebrosidase at pH 5.5 by spectrophotometry
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 463.66, ALogP 4.34, HBA 7, HBD 3, PSA 91.51, QED 0.28
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(C3=CCOCC3)cc12
InChIKey: IDBCBZJZWOIXAJ-DEOSSOPVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 430.44, ALogP 3.78, HBA 7, HBD 1, PSA 91.85, QED 0.62
Compound (SMILES): CC1(C)C=C(c2cc3c(cn2)Oc2ccc(-c4cccnc4F)cc2[C@@]32COC(N)=N2)CCO1
InChIKey: CKJGKUPSYYISLV-SANMLTNESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 458.49, ALogP 4.56, HBA 7, HBD 1, PSA 91.85, QED 0.57
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(C3=CCCOC3)cc12
InChIKey: IYTNNMPYEWDEHJ-DEOSSOPVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 430.44, ALogP 3.78, HBA 7, HBD 1, PSA 91.85, QED 0.62
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(C3CCOCC3)cc12
InChIKey: GMSMNFLOLDTIQR-DEOSSOPVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 432.46, ALogP 3.87, HBA 7, HBD 1, PSA 91.85, QED 0.62
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc([C@H]3CCCCO3)cc12
InChIKey: ZWAFXLPYYDEGCG-YKSBVNFPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 432.46, ALogP 4.22, HBA 7, HBD 1, PSA 91.85, QED 0.61
Compound (SMILES): CC1(C)CN(c2cc3c(cn2)Oc2ccc(-c4cccnc4F)cc2[C@@]32COC(N)=N2)CCO1
InChIKey: PVJJFNSNIZOVEV-VWLOTQADSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 461.5, ALogP 3.59, HBA 8, HBD 1, PSA 95.09, QED 0.58
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(N3CCC(F)(F)CC3)cc12
InChIKey: USDXESLWXNWPPR-DEOSSOPVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 467.45, ALogP 4.21, HBA 7, HBD 1, PSA 85.86, QED 0.57
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(N3CCC(F)(F)C3)cc12
InChIKey: NHLOKTOKJREQAY-QHCPKHFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 453.42, ALogP 3.82, HBA 7, HBD 1, PSA 85.86, QED 0.59
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(N3CC[C@H](F)C3)cc12
InChIKey: PAIABGAVVGLGOL-PSLXWICFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 435.43, ALogP 3.53, HBA 7, HBD 1, PSA 85.86, QED 0.62
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(N3CC[C@@H](F)C3)cc12
InChIKey: PAIABGAVVGLGOL-FATZIPQQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 435.43, ALogP 3.53, HBA 7, HBD 1, PSA 85.86, QED 0.62
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(-c3ccccc3)cc12
InChIKey: HIIPZOQRFDBJLI-VWLOTQADSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 424.44, ALogP 4.64, HBA 6, HBD 1, PSA 82.62, QED 0.47
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(-c3ccccn3)cc12
InChIKey: HLFDPFRAZPVEKE-DEOSSOPVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 425.42, ALogP 4.04, HBA 7, HBD 1, PSA 95.51, QED 0.49
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(-c3cccnc3)cc12
InChIKey: OMUSIEAIODSWLE-DEOSSOPVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 425.42, ALogP 4.04, HBA 7, HBD 1, PSA 95.51, QED 0.49
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(-c3ccncc3)cc12
InChIKey: JPLLCRNRSHLGBN-DEOSSOPVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 425.42, ALogP 4.04, HBA 7, HBD 1, PSA 95.51, QED 0.49
Compound (SMILES): Cc1cc(-c2cc3c(cn2)Oc2ccc(-c4cccnc4F)cc2[C@@]32COC(N)=N2)ccn1
InChIKey: DMYNPXQDQNLGFR-VWLOTQADSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 439.45, ALogP 4.35, HBA 7, HBD 1, PSA 95.51, QED 0.47
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(-c3ccnc(F)c3)cc12
InChIKey: LEFDLEYZSDTVMO-DEOSSOPVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 443.41, ALogP 4.18, HBA 7, HBD 1, PSA 95.51, QED 0.47
Compound (SMILES): Nc1ncc(-c2ccc3[nH]cc(-c4cnc5ccccc5c4)c3c2)s1
InChIKey: ZTWXZFSVBMVSQW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length recombinant PIM1 (unknown origin) using biotinylated-BAD peptide as substrate assessed as phosphorylation at serine 112 after 2 hrs by HTRF method
Measurement: IC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 342.43, ALogP 5.09, HBA 4, HBD 2, PSA 67.59, QED 0.47
Compound (SMILES): Nc1nnc(-c2ccc3[nH]cc(-c4cnc5ccccc5c4)c3c2)s1
InChIKey: UQZFPLZZLBNFOS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length recombinant PIM1 (unknown origin) using biotinylated-BAD peptide as substrate assessed as phosphorylation at serine 112 after 2 hrs by HTRF method
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 343.42, ALogP 4.48, HBA 5, HBD 2, PSA 80.48, QED 0.49
Compound (SMILES): CNc1nnc(-c2ccc3[nH]cc(-c4cnc5ccccc5c4)c3c2)s1
InChIKey: GWSMWULJBQJZOT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of full length recombinant PIM3 (unknown origin) using biotinylated-BAD peptide as substrate assessed as phosphorylation at serine 112 after 45 mins by HTRF method
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 357.44, ALogP 4.94, HBA 5, HBD 2, PSA 66.49, QED 0.48
Compound (SMILES): Nc1nnc(-c2ccc3[nH]cc(-c4c(F)cccc4F)c3c2)s1
InChIKey: ULCBWFFBEDGJOB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of full length recombinant PIM2 (unknown origin) using biotinylated-BAD peptide as substrate assessed as phosphorylation at serine 112 after 90 mins by HTRF method
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 328.35, ALogP 4.21, HBA 4, HBD 2, PSA 67.59, QED 0.58
Compound (SMILES): Nc1cccc(-c2c[nH]c3ccc(-c4nnc(N)s4)cc23)n1
InChIKey: TYUZGXHLSQZYAQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Enzyme Assay: The assay for the determination of Pim activity is based on the formation of phosphorylated biotinylated-BAD peptide at the Serine 112 residue (S112) and employs HTRF® (homogeneous time resolved fluorescence) technology to detect the product in a 96-well plate format. The phosphorylation of biotinylated-BAD (S112) peptide by full length recombinant Pim-1, Pim-2, or Pim-3 protein was detected with streptavidin:Allophycocyanin (APC) conjugate and a europium (Eu) labeled antibody directed against phosphorylated-BAD (S112). Excitation of Eu by a high energy laser light (337 nm) leads to a transfer of energy to the APC molecule, and results in an emission at 665 nm. The fluorescence is directly proportional to the amount of phosphorylated BAD peptide present in the reaction.Compounds were prepared in DMSO by conducting 3-fold serial dilutions to give a 10-point dosing curve having a high dose of 1 uM. A reference compound was included on each assay plate in order to validate that plate; on
Measurement: IC50 = 705.17 nM (pChEMBL 6.150000095367432)
Descriptors: MW 308.37, ALogP 2.91, HBA 6, HBD 3, PSA 106.5, QED 0.53