lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cc1cccc2ccccc12)Nc1ccsc1-c1nnco1
InChIKey: ROLXVDFEIIZXAF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: HTRF Assay: (1) Assay buffer #1 with 0.0025% Tween and 1 mM DTT was prepared using JNK buffer stock solution.(2) Assay buffer #2 with 0.025% BSA was prepared using the assay buffer #1.(3) Test compound solution preparation: 5× compound solution was prepared using assay buffer #1 with 5% DMSO. The compound solution (10 μl/well) was added to a 384-well plate (Corning, Cat No. 3654).(4) aJNK1, 2 or 3 preparation: aJNK stock (100 μg/ml) at −80° C. was thawed on ice and an aJNK (1.6 ng/ml) solution was prepared using assay buffer #2. The aJNK solution (20 μl/well) was added to the plate and the plate was shaken. The enzyme was incubated with the compound at RT for 10 min.(5) ATP/substrate solution preparation: ATP and substrate stocks were thawed on ice. 2.5×ATP/substrate (e.g., 25 μM or 2.5 mM ATP/50 nM EPIW-1) was prepared using assay buffer #1. The ATP/substrate (20 μl/well) was added to the plate and the plate was shaken. The plate was incubated at RT for 15 min. Note: In an exemplary assay, the final ATP concentration was about 1 mM.(6) EDTA preparation: 30 mM EDTA was prepared using 0.5M EDTA stock and assay buffer #1. The EDTA (10 μl/well) was added to the plate to quench the enzyme reaction and the plate was shaken well.(7) Detection reagent preparation: Eu-63 and SA-XL stocks were thawed on ice. 4× Eu-63/SA-XL (2 nM Eu-63/9.4 nM SA-XL) was prepared using JNK detection buffer. The Eu-63/SA-XL solution (20 μl/well) was added to the plate and the plate was shaken. The plate was incubated at RT for 1 hr before reading the plate on LJL using ratiometric method named HTRF.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.39, ALogP 4.13, HBA 5, HBD 1, PSA 68.02, QED 0.61
Compound (SMILES): Cc1ccc(F)cc1Cn1c(N2CCC[C@@](C)(N)C2)cc2ncn(C)c(=O)c21.Cl
InChIKey: QYFPABITTUFHKR-ZMBIFBSDSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.47, ALogP 2.55, HBA 6, HBD 1, PSA 69.08, QED 0.75
Compound (SMILES): Cl.Cn1cnc2cc(N3CCC[C@@](C)(N)C3)n(Cc3ccccc3C#N)c2c1=O
InChIKey: BOORBUQYHNXORT-ZMBIFBSDSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.46, ALogP 1.97, HBA 7, HBD 1, PSA 92.87, QED 0.75
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(CC4CCN(C)CC4)nc3)NC(=O)NC1=O)C2
InChIKey: ATUIUMZYBUFUGD-HHHXNRCGSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 194.9 nM (pChEMBL 6.710000038146973)
Descriptors: MW 487.56, ALogP 1.56, HBA 6, HBD 2, PSA 103.87, QED 0.49
Compound (SMILES): CCOC(=O)c1cccc(Nc2nc(N)n(C(=O)c3c(F)cccc3F)n2)c1
InChIKey: JPUYPWPBMDSISN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human recombinant JAK3 by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.35, ALogP 2.75, HBA 8, HBD 2, PSA 112.13, QED 0.65
Compound (SMILES): Nc1nc(Nc2cccc(C(=O)O)c2)nn1C(=O)c1c(F)cccc1F
InChIKey: NDUDLSAXSTVEQW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human recombinant JAK3 by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.29, ALogP 2.27, HBA 7, HBD 3, PSA 123.13, QED 0.65
Compound (SMILES): O=C(Cc1cccc2ccccc12)Nc1ccsc1-n1ccnc1
InChIKey: YAMORCRLQFAZCJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 333.42, ALogP 4.27, HBA 4, HBD 1, PSA 46.92, QED 0.61
Compound (SMILES): O=C(Cc1cccc2ccccc12)Nc1ccsc1-c1cc[nH]n1
InChIKey: RAIUWRMGPSZDJL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 333.42, ALogP 4.47, HBA 3, HBD 2, PSA 57.78, QED 0.58
Compound (SMILES): O=C(Cc1cccc2ccccc12)Nc1ccsc1-c1nc[nH]n1
InChIKey: FKBQPAXZYUEULP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 334.4, ALogP 3.87, HBA 4, HBD 2, PSA 70.67, QED 0.6
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3ccccc3)sc12
InChIKey: CXBCJDYMIUQXNZ-ZDUSSCGKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by patch clamp assay
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 352.46, ALogP 3.23, HBA 5, HBD 3, PSA 80.04, QED 0.67
Compound (SMILES): COC(=O)c1ccc(Nc2nc(N)n(C(=O)c3c(F)cccc3F)n2)cc1
InChIKey: YOUVIGDQXAQLGK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human recombinant JAK3 by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.32, ALogP 2.36, HBA 8, HBD 2, PSA 112.13, QED 0.68
Compound (SMILES): Nc1nc(Nc2ccc(C(=O)O)cc2)nn1C(=O)c1c(F)cccc1F
InChIKey: LTYMDXLXKVBMED-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human recombinant JAK3 by TR-FRET assay
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 359.29, ALogP 2.27, HBA 7, HBD 3, PSA 123.13, QED 0.65
Compound (SMILES): Cc1nnc(-c2sccc2NC(=O)Cc2cccc3ccccc23)o1
InChIKey: BKDRDDSAZLVHON-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 349.42, ALogP 4.44, HBA 5, HBD 1, PSA 68.02, QED 0.59
Compound (SMILES): Cn1ccc(-c2sccc2NC(=O)Cc2cccc3ccccc23)n1
InChIKey: UNKZYKXHTPRCOC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 347.44, ALogP 4.48, HBA 4, HBD 1, PSA 46.92, QED 0.59
Compound (SMILES): CC(C)(C(=O)Nc1ccc(N2CCC3(CCN(CC4CC4)C3)CC2)c(Cl)c1)c1nccc(C(F)(F)F)n1
InChIKey: PZAIVSQWZAHADG-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Antagonist activity at human NPY Y1 receptor expressed in CHO cells by GTPgammaS35 binding assay
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 536.04, ALogP 5.77, HBA 5, HBD 1, PSA 61.36, QED 0.51
Compound (SMILES): Nc1nc(Nc2ccccc2)nn1C(=O)c1c(F)cccc1F
InChIKey: VWXZXMUTJDFDBX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human recombinant JAK3 by TR-FRET assay
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 315.28, ALogP 2.57, HBA 6, HBD 2, PSA 85.83, QED 0.78
Compound (SMILES): Cc1nc(-c2sccc2NC(=O)Cc2cccc3ccccc23)n[nH]1
InChIKey: JIZAXYFIPHHWDF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 348.43, ALogP 4.18, HBA 4, HBD 2, PSA 70.67, QED 0.58
Compound (SMILES): Cc1nc(-c2sccc2NC(=O)Cc2cccc3ccccc23)n(C)n1
InChIKey: GMDHUVZYMRKGIE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 31500 nM (pChEMBL 4.5)
Descriptors: MW 362.46, ALogP 4.19, HBA 5, HBD 1, PSA 59.81, QED 0.59
Compound (SMILES): CN(C)c1ccc(/C=c2\c3cc([N+](=O)[O-])ccc3n3c2cc(-c2ccccc2)[n+]3C)cc1.O=S(=O)([O-])C(F)(F)F
InChIKey: CKJNKVUCIFATCQ-UHFFFAOYSA-M
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 35100 nM (pChEMBL 4.460000038146973)
Descriptors: MW 423.5, ALogP 4.11, HBA 4, HBD 0, PSA 54.67, QED 0.25
Compound (SMILES): CN(C)c1ccc(/C=c2\c3ccccc3n3c2cc(-c2ccccc2)[n+]3C)cc1.O=S(=O)([O-])C(F)(F)F
InChIKey: GWIVOWYTVDQWOM-UHFFFAOYSA-M
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 4188 nM (pChEMBL 5.380000114440918)
Descriptors: MW 378.5, ALogP 4.2, HBA 2, HBD 0, PSA 11.53, QED 0.43
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4ncccc4O)cc3)NC(=O)NC1=O)C2
InChIKey: AUWCRYUPRHMNCJ-AREMUKBSSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 468.47, ALogP 2.05, HBA 6, HBD 3, PSA 120.86, QED 0.4
Compound (SMILES): CN(C)c1cccc(Nc2nc(N)n(C(=O)c3c(F)cccc3F)n2)c1
InChIKey: DJAICIVAVSHFRM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human recombinant JAK3 by TR-FRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 358.35, ALogP 2.64, HBA 7, HBD 2, PSA 89.07, QED 0.75
Compound (SMILES): CN(C)c1ccc(Nc2nc(N)n(C(=O)c3c(F)cccc3F)n2)cc1
InChIKey: ZGFGFQUPXGGIOJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human recombinant JAK3 by TR-FRET assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 358.35, ALogP 2.64, HBA 7, HBD 2, PSA 89.07, QED 0.75
Compound (SMILES): Cc1cc(-c2sccc2NC(=O)Cc2cccc3ccccc23)n[nH]1
InChIKey: WECVVDLKMBWACI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 347.44, ALogP 4.78, HBA 3, HBD 2, PSA 57.78, QED 0.56
Compound (SMILES): COc1ccc(CC(=O)Nc2ccsc2-n2cncn2)cc1
InChIKey: BEVYWBNCINQJQH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 45600 nM (pChEMBL 4.340000152587891)
Descriptors: MW 314.37, ALogP 2.52, HBA 6, HBD 1, PSA 69.04, QED 0.79
Compound (SMILES): COc1ccc(CC(=O)Nc2ccsc2-n2nccn2)cc1
InChIKey: KHIAZVHADWMRSJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 314.37, ALogP 2.52, HBA 6, HBD 1, PSA 69.04, QED 0.79
Compound (SMILES): CN(CCc1ccccn1)c1ccc2c(c1)Cc1ccccc1-2
InChIKey: JLVXUVJNMZBXSS-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 300.4, ALogP 4.33, HBA 2, HBD 0, PSA 16.13, QED 0.56
Compound (SMILES): Cc1ccc(C(=N)c2ccccc2Cc2cccc3ccccc23)c2ccccc12
InChIKey: KWMDFXCWUUOHPX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 385.51, ALogP 7.31, HBA 1, HBD 1, PSA 23.85, QED 0.31
Compound (SMILES): Nc1nc(Nc2cccnc2)nn1C(=O)c1c(F)cccc1F
InChIKey: OAKPDANQZXYWES-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human recombinant JAK3 by TR-FRET assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 316.27, ALogP 1.97, HBA 7, HBD 2, PSA 98.72, QED 0.77
Compound (SMILES): COc1ccc(CC(=O)Nc2ccsc2N2CCOC2=O)cc1
InChIKey: JXSJAJUZRYNVGF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 332.38, ALogP 2.89, HBA 5, HBD 1, PSA 67.87, QED 0.91
Compound (SMILES): COc1ccc(CC(=O)Nc2ccsc2-c2n[nH]c(C(F)(F)F)n2)cc1
InChIKey: WKKHWEMTBODBGE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 382.37, ALogP 3.74, HBA 5, HBD 2, PSA 79.9, QED 0.7
Compound (SMILES): COc1ccc(CC(=O)Nc2ccsc2-c2n[nH]c(N)n2)cc1
InChIKey: AFCVEHHRQVGWID-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 329.39, ALogP 2.31, HBA 6, HBD 3, PSA 105.92, QED 0.67
Compound (SMILES): CCOC(=O)c1cccc(Nc2nc(N)n(C(=O)c3ccccc3F)n2)c1
InChIKey: XUADBUYNWROMGU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human recombinant JAK3 by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.36, ALogP 2.61, HBA 8, HBD 2, PSA 112.13, QED 0.66
Compound (SMILES): COc1ccc(CC(=O)Nc2ccsc2-c2cn(C)cn2)cc1
InChIKey: RYGONSQYUUISGP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 327.41, ALogP 3.34, HBA 5, HBD 1, PSA 56.15, QED 0.78
Compound (SMILES): COc1ccc(CC(=O)Nc2ccsc2-c2ncco2)cc1
InChIKey: KSZHRLGDJPCAID-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: HTRF Assay: (1) Assay buffer #1 with 0.0025% Tween and 1 mM DTT was prepared using JNK buffer stock solution.(2) Assay buffer #2 with 0.025% BSA was prepared using the assay buffer #1.(3) Test compound solution preparation: 5× compound solution was prepared using assay buffer #1 with 5% DMSO. The compound solution (10 μl/well) was added to a 384-well plate (Corning, Cat No. 3654).(4) aJNK1, 2 or 3 preparation: aJNK stock (100 μg/ml) at −80° C. was thawed on ice and an aJNK (1.6 ng/ml) solution was prepared using assay buffer #2. The aJNK solution (20 μl/well) was added to the plate and the plate was shaken. The enzyme was incubated with the compound at RT for 10 min.(5) ATP/substrate solution preparation: ATP and substrate stocks were thawed on ice. 2.5×ATP/substrate (e.g., 25 μM or 2.5 mM ATP/50 nM EPIW-1) was prepared using assay buffer #1. The ATP/substrate (20 μl/well) was added to the plate and the plate was shaken. The plate was incubated at RT for 15 min. Note: In an exemplary assay, the final ATP concentration was about 1 mM.(6) EDTA preparation: 30 mM EDTA was prepared using 0.5M EDTA stock and assay buffer #1. The EDTA (10 μl/well) was added to the plate to quench the enzyme reaction and the plate was shaken well.(7) Detection reagent preparation: Eu-63 and SA-XL stocks were thawed on ice. 4× Eu-63/SA-XL (2 nM Eu-63/9.4 nM SA-XL) was prepared using JNK detection buffer. The Eu-63/SA-XL solution (20 μl/well) was added to the plate and the plate was shaken. The plate was incubated at RT for 1 hr before reading the plate on LJL using ratiometric method named HTRF.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.37, ALogP 3.59, HBA 5, HBD 1, PSA 64.36, QED 0.78
Compound (SMILES): COc1ccc(CC(=O)Nc2ccsc2-c2c[nH]c(C)n2)cc1
InChIKey: LFLTYJDEZSLZGL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 327.41, ALogP 3.64, HBA 4, HBD 2, PSA 67.01, QED 0.75
Compound (SMILES): COc1ccc(/C=C/C(=O)CCC(=O)N2CCCCC2)cc1OC
InChIKey: PPMHQBISMUKOLP-SOFGYWHQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.41, ALogP 3.08, HBA 4, HBD 0, PSA 55.84, QED 0.72
Compound (SMILES): COc1ccc(/C=C/C(=O)CCC(=O)NCCO)cc1OC
InChIKey: SYNHSNBHAZTNRH-HWKANZROSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.35, ALogP 1.17, HBA 5, HBD 2, PSA 84.86, QED 0.67
Compound (SMILES): COc1ccc(CC(=O)Nc2ccsc2-c2cnccn2)cc1
InChIKey: RVEHZFOKUTZKBA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: HTRF Assay: (1) Assay buffer #1 with 0.0025% Tween and 1 mM DTT was prepared using JNK buffer stock solution.(2) Assay buffer #2 with 0.025% BSA was prepared using the assay buffer #1.(3) Test compound solution preparation: 5× compound solution was prepared using assay buffer #1 with 5% DMSO. The compound solution (10 μl/well) was added to a 384-well plate (Corning, Cat No. 3654).(4) aJNK1, 2 or 3 preparation: aJNK stock (100 μg/ml) at −80° C. was thawed on ice and an aJNK (1.6 ng/ml) solution was prepared using assay buffer #2. The aJNK solution (20 μl/well) was added to the plate and the plate was shaken. The enzyme was incubated with the compound at RT for 10 min.(5) ATP/substrate solution preparation: ATP and substrate stocks were thawed on ice. 2.5×ATP/substrate (e.g., 25 μM or 2.5 mM ATP/50 nM EPIW-1) was prepared using assay buffer #1. The ATP/substrate (20 μl/well) was added to the plate and the plate was shaken. The plate was incubated at RT for 15 min. Note: In an exemplary assay, the final ATP concentration was about 1 mM.(6) EDTA preparation: 30 mM EDTA was prepared using 0.5M EDTA stock and assay buffer #1. The EDTA (10 μl/well) was added to the plate to quench the enzyme reaction and the plate was shaken well.(7) Detection reagent preparation: Eu-63 and SA-XL stocks were thawed on ice. 4× Eu-63/SA-XL (2 nM Eu-63/9.4 nM SA-XL) was prepared using JNK detection buffer. The Eu-63/SA-XL solution (20 μl/well) was added to the plate and the plate was shaken. The plate was incubated at RT for 1 hr before reading the plate on LJL using ratiometric method named HTRF.
Measurement: IC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 325.39, ALogP 3.39, HBA 5, HBD 1, PSA 64.11, QED 0.78
Compound (SMILES): O=C(Cc1cccc2ncccc12)Nc1ccsc1-c1nnc[nH]1
InChIKey: MGGUVSLBKUKUGR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 335.39, ALogP 3.26, HBA 5, HBD 2, PSA 83.56, QED 0.6
Compound (SMILES): O=C(Cc1cccc2cnccc12)Nc1ccsc1-c1cscn1
InChIKey: FFPJBQIHDBPVHZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 351.46, ALogP 4.6, HBA 5, HBD 1, PSA 54.88, QED 0.58
Compound (SMILES): COc1ccc(/C=C/C(=O)CCC(=O)Nc2ccc(O)cc2)cc1
InChIKey: GWNPSNDHGBCAFF-FARCUNLSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.36, ALogP 3.4, HBA 4, HBD 2, PSA 75.63, QED 0.6
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2c1)CCC(=O)N1CCCCC1
InChIKey: JOYHOQJUESUNDM-PKNBQFBNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.42, ALogP 4.21, HBA 2, HBD 0, PSA 37.38, QED 0.77
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2c1)CCC(=O)NCCO
InChIKey: RQVUMULNDKKRDG-SOFGYWHQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 297.35, ALogP 2.31, HBA 3, HBD 2, PSA 66.4, QED 0.77
Compound (SMILES): COC(=O)c1ncsc1NC(=O)Cc1cccc2cnccc12
InChIKey: ZMICCBVROLVEBZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 327.37, ALogP 2.66, HBA 6, HBD 1, PSA 81.18, QED 0.75
Compound (SMILES): O=C(Cc1cccc2cnccc12)Nc1scnc1-c1nc[nH]n1
InChIKey: CCEORUFGHAKXQE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: HTRF Assay: (1) Assay buffer #1 with 0.0025% Tween and 1 mM DTT was prepared using JNK buffer stock solution.(2) Assay buffer #2 with 0.025% BSA was prepared using the assay buffer #1.(3) Test compound solution preparation: 5× compound solution was prepared using assay buffer #1 with 5% DMSO. The compound solution (10 μl/well) was added to a 384-well plate (Corning, Cat No. 3654).(4) aJNK1, 2 or 3 preparation: aJNK stock (100 μg/ml) at −80° C. was thawed on ice and an aJNK (1.6 ng/ml) solution was prepared using assay buffer #2. The aJNK solution (20 μl/well) was added to the plate and the plate was shaken. The enzyme was incubated with the compound at RT for 10 min.(5) ATP/substrate solution preparation: ATP and substrate stocks were thawed on ice. 2.5×ATP/substrate (e.g., 25 μM or 2.5 mM ATP/50 nM EPIW-1) was prepared using assay buffer #1. The ATP/substrate (20 μl/well) was added to the plate and the plate was shaken. The plate was incubated at RT for 15 min. Note: In an exemplary assay, the final ATP concentration was about 1 mM.(6) EDTA preparation: 30 mM EDTA was prepared using 0.5M EDTA stock and assay buffer #1. The EDTA (10 μl/well) was added to the plate to quench the enzyme reaction and the plate was shaken well.(7) Detection reagent preparation: Eu-63 and SA-XL stocks were thawed on ice. 4× Eu-63/SA-XL (2 nM Eu-63/9.4 nM SA-XL) was prepared using JNK detection buffer. The Eu-63/SA-XL solution (20 μl/well) was added to the plate and the plate was shaken. The plate was incubated at RT for 1 hr before reading the plate on LJL using ratiometric method named HTRF.
Measurement: IC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 336.38, ALogP 2.66, HBA 6, HBD 2, PSA 96.45, QED 0.6
Compound (SMILES): Cn1ncnc1-c1ncsc1NC(=O)Cc1cccc2cnccc12
InChIKey: UIDLYPCNTOHNOP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: HTRF Assay: (1) Assay buffer #1 with 0.0025% Tween and 1 mM DTT was prepared using JNK buffer stock solution.(2) Assay buffer #2 with 0.025% BSA was prepared using the assay buffer #1.(3) Test compound solution preparation: 5× compound solution was prepared using assay buffer #1 with 5% DMSO. The compound solution (10 μl/well) was added to a 384-well plate (Corning, Cat No. 3654).(4) aJNK1, 2 or 3 preparation: aJNK stock (100 μg/ml) at −80° C. was thawed on ice and an aJNK (1.6 ng/ml) solution was prepared using assay buffer #2. The aJNK solution (20 μl/well) was added to the plate and the plate was shaken. The enzyme was incubated with the compound at RT for 10 min.(5) ATP/substrate solution preparation: ATP and substrate stocks were thawed on ice. 2.5×ATP/substrate (e.g., 25 μM or 2.5 mM ATP/50 nM EPIW-1) was prepared using assay buffer #1. The ATP/substrate (20 μl/well) was added to the plate and the plate was shaken. The plate was incubated at RT for 15 min. Note: In an exemplary assay, the final ATP concentration was about 1 mM.(6) EDTA preparation: 30 mM EDTA was prepared using 0.5M EDTA stock and assay buffer #1. The EDTA (10 μl/well) was added to the plate to quench the enzyme reaction and the plate was shaken well.(7) Detection reagent preparation: Eu-63 and SA-XL stocks were thawed on ice. 4× Eu-63/SA-XL (2 nM Eu-63/9.4 nM SA-XL) was prepared using JNK detection buffer. The Eu-63/SA-XL solution (20 μl/well) was added to the plate and the plate was shaken. The plate was incubated at RT for 1 hr before reading the plate on LJL using ratiometric method named HTRF.
Measurement: IC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 350.41, ALogP 2.67, HBA 7, HBD 1, PSA 85.59, QED 0.61
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2c1)CCC(=O)Nc1ccc(O)cc1
InChIKey: YKCGVZLOUWPCIB-UXBLZVDNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.4, ALogP 4.55, HBA 3, HBD 2, PSA 66.4, QED 0.51
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2c1)CCC(=O)NC1CC1
InChIKey: YCZXIDYLPDMJNU-UXBLZVDNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.37, ALogP 3.48, HBA 2, HBD 1, PSA 46.17, QED 0.83
Compound (SMILES): CCOC(=O)CNC(=O)CCC(=O)/C=C/c1ccc2ccccc2c1
InChIKey: ZHODJNPRVCPMFG-CSKARUKUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: IC50 = 9820 nM (pChEMBL 5.010000228881836)
Descriptors: MW 339.39, ALogP 2.88, HBA 4, HBD 1, PSA 72.47, QED 0.59
Compound (SMILES): COC(=O)c1sccc1NC(=O)Cc1ccc(OC)cc1
InChIKey: KMRBJGTWVOAUNX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 305.36, ALogP 2.72, HBA 5, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): COC(=O)c1sccc1NC(=O)Cc1ccc(-c2ccncc2)cc1
InChIKey: WHORUVUQHFFPNW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 352.42, ALogP 3.78, HBA 5, HBD 1, PSA 68.29, QED 0.71
Compound (SMILES): COC(=O)c1sccc1NC(=O)Cc1ccc(-n2ccnc2)cc1
InChIKey: NVJSHBLBHMSEFL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 341.39, ALogP 2.9, HBA 6, HBD 1, PSA 73.22, QED 0.72
Compound (SMILES): O=C(Cc1cccc2cnccc12)Nc1scnc1-c1cnccn1
InChIKey: ALHGQWSWTWVNNB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: HTRF Assay: (1) Assay buffer #1 with 0.0025% Tween and 1 mM DTT was prepared using JNK buffer stock solution.(2) Assay buffer #2 with 0.025% BSA was prepared using the assay buffer #1.(3) Test compound solution preparation: 5× compound solution was prepared using assay buffer #1 with 5% DMSO. The compound solution (10 μl/well) was added to a 384-well plate (Corning, Cat No. 3654).(4) aJNK1, 2 or 3 preparation: aJNK stock (100 μg/ml) at −80° C. was thawed on ice and an aJNK (1.6 ng/ml) solution was prepared using assay buffer #2. The aJNK solution (20 μl/well) was added to the plate and the plate was shaken. The enzyme was incubated with the compound at RT for 10 min.(5) ATP/substrate solution preparation: ATP and substrate stocks were thawed on ice. 2.5×ATP/substrate (e.g., 25 μM or 2.5 mM ATP/50 nM EPIW-1) was prepared using assay buffer #1. The ATP/substrate (20 μl/well) was added to the plate and the plate was shaken. The plate was incubated at RT for 15 min. Note: In an exemplary assay, the final ATP concentration was about 1 mM.(6) EDTA preparation: 30 mM EDTA was prepared using 0.5M EDTA stock and assay buffer #1. The EDTA (10 μl/well) was added to the plate to quench the enzyme reaction and the plate was shaken well.(7) Detection reagent preparation: Eu-63 and SA-XL stocks were thawed on ice. 4× Eu-63/SA-XL (2 nM Eu-63/9.4 nM SA-XL) was prepared using JNK detection buffer. The Eu-63/SA-XL solution (20 μl/well) was added to the plate and the plate was shaken. The plate was incubated at RT for 1 hr before reading the plate on LJL using ratiometric method named HTRF.
Measurement: IC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 347.4, ALogP 3.33, HBA 6, HBD 1, PSA 80.66, QED 0.61
Compound (SMILES): O=C(Cc1cccc2cnccc12)Nc1scnc1-c1cscn1
InChIKey: BGGSTZPBQKGLOJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 352.44, ALogP 4, HBA 6, HBD 1, PSA 67.77, QED 0.6
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2c1)CCC(=O)N(CCO)CCO
InChIKey: WOJIUTKWJQPBIU-SOFGYWHQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.41, ALogP 2.02, HBA 4, HBD 2, PSA 77.84, QED 0.68
Compound (SMILES): C[C@H](CO)NC(=O)CCC(=O)/C=C/c1ccc2ccccc2c1
InChIKey: WYXWYRJQYHUVCP-RCQQVGEISA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.38, ALogP 2.7, HBA 3, HBD 2, PSA 66.4, QED 0.77
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2c1)CCCC(=O)N1CCCCC1
InChIKey: ITECAINUXYCJRB-WYMLVPIESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.45, ALogP 4.6, HBA 2, HBD 0, PSA 37.38, QED 0.72
Compound (SMILES): COC(=O)c1sccc1NC(=O)Cc1ccc(C(F)(F)F)cc1
InChIKey: ABOQVROUVXWAOH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 343.33, ALogP 3.73, HBA 4, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): COC(=O)c1sccc1NC(=O)Cc1ccc2ccccc2c1
InChIKey: CDKKUYMXRKJKHI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 325.39, ALogP 3.87, HBA 4, HBD 1, PSA 55.4, QED 0.74
Compound (SMILES): COC(=O)c1sccc1NC(=O)Cc1cccc2ccccc12
InChIKey: DYRVYVWQRUSNMF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 325.39, ALogP 3.87, HBA 4, HBD 1, PSA 55.4, QED 0.74
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2c1)CCCC(=O)NCCO
InChIKey: VYXVAROCVRXSDX-PKNBQFBNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: IC50 = 4080 nM (pChEMBL 5.389999866485596)
Descriptors: MW 311.38, ALogP 2.7, HBA 3, HBD 2, PSA 66.4, QED 0.74
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2c1)CCCC(=O)NC1CC1
InChIKey: CBSOUBVQPWYNEC-UKTHLTGXSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: IC50 = 8020 nM (pChEMBL 5.099999904632568)
Descriptors: MW 307.39, ALogP 3.87, HBA 2, HBD 1, PSA 46.17, QED 0.79
Compound (SMILES): CCOC(=O)CNC(=O)CCCC(=O)/C=C/c1ccc2ccccc2c1
InChIKey: IAOYCNAAGNIURB-ACCUITESSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.42, ALogP 3.27, HBA 4, HBD 1, PSA 72.47, QED 0.55
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(CC(N)=O)cc3)NC(=O)NC1=O)C2
InChIKey: CIMXKGKYBNXAKQ-HSZRJFAPSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 432.44, ALogP 0.31, HBA 5, HBD 3, PSA 130.83, QED 0.46
Compound (SMILES): COC(=O)c1sccc1NC(=O)Cc1ccccc1-c1c[nH]nn1
InChIKey: TZLRZKYNFSRYDZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 342.38, ALogP 2.5, HBA 6, HBD 2, PSA 96.97, QED 0.69
Compound (SMILES): COC(=O)c1sccc1NC(=O)Cc1cccc2cnccc12
InChIKey: JDCPDRSOEKCKGX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 326.38, ALogP 3.26, HBA 5, HBD 1, PSA 68.29, QED 0.75
Compound (SMILES): COC(=O)c1sccc1NC(=O)Cc1cccc2ncccc12
InChIKey: MWQGXLPPKAMINM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 326.38, ALogP 3.26, HBA 5, HBD 1, PSA 68.29, QED 0.75
Compound (SMILES): Cl.Cn1c(=O)[nH]c2cc(N3CCC[C@@](C)(N)C3)n(Cc3ccccc3)c2c1=O
InChIKey: FHQDNNKAKNUEFF-VEIFNGETSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.45, ALogP 1.39, HBA 6, HBD 2, PSA 89.05, QED 0.73
Compound (SMILES): Cl.Cn1c(=O)c2c(cc(N3CCC[C@@](C)(N)C3)n2Cc2ccccc2C#N)n(C)c1=O
InChIKey: PQSFECQCSDAGKV-VZYDHVRKSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.49, ALogP 1.28, HBA 8, HBD 1, PSA 101.98, QED 0.71
Compound (SMILES): C[C@@H](CO)NC(=O)CCCC(=O)/C=C/c1ccc2ccccc2c1
InChIKey: MQJXJQTUPITOHG-PABFRNLHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.41, ALogP 3.09, HBA 3, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccccc2)cc1)CCC(=O)NCCO
InChIKey: FFHBJVYAXROHEA-DHZHZOJOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.39, ALogP 2.82, HBA 3, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): O=C(CCC(=O)NCCO)CCc1ccc(-c2ccccc2)cc1
InChIKey: YJIRWQOGDZGCGD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: IC50 = 8850 nM (pChEMBL 5.050000190734863)
Descriptors: MW 325.41, ALogP 2.74, HBA 3, HBD 2, PSA 66.4, QED 0.74
Compound (SMILES): CC(C)OC(=O)c1sccc1NC(=O)Cc1ccccc1
InChIKey: IKURLBUMVCRMBN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 303.38, ALogP 3.49, HBA 4, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): COCCNC(=O)c1sccc1NC(=O)Cc1ccccc1
InChIKey: MSKPVRYQLLTJOD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 318.4, ALogP 2.31, HBA 4, HBD 2, PSA 67.43, QED 0.77
Compound (SMILES): Cl.Cn1c(=O)c2c(cc(N3CCC[C@@](C)(N)C3)n2Cc2cc(F)ccc2Cl)n(C)c1=O
InChIKey: NMWLWOOLJCZPEH-ZMBIFBSDSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.92, ALogP 2.2, HBA 7, HBD 1, PSA 78.19, QED 0.69
Compound (SMILES): Cc1ccc(F)cc1Cn1c(N2CCC[C@@](C)(N)C2)cc2c1c(=O)n(C)c(=O)n2C.Cl
InChIKey: IZHYDDUYSBYFJI-VZYDHVRKSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.5, ALogP 1.85, HBA 7, HBD 1, PSA 78.19, QED 0.71
Compound (SMILES): O=C(CCC(=O)N1CCOCC1)c1ccc(-c2ccccc2)cc1
InChIKey: SPCBEGLMPRQYBL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.39, ALogP 3.18, HBA 3, HBD 0, PSA 46.61, QED 0.79
Compound (SMILES): COC(=O)c1nnsc1NC(=O)Cc1cccc2ccccc12
InChIKey: HIDKGTZCIARNAE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 327.37, ALogP 2.66, HBA 6, HBD 1, PSA 81.18, QED 0.75
Compound (SMILES): COC(=O)c1nonc1NC(=O)Cc1cccc2ccccc12
InChIKey: YBTBQESAUIACKA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 311.3, ALogP 2.19, HBA 6, HBD 1, PSA 94.32, QED 0.74
Compound (SMILES): CCOC(=O)c1c(C)nsc1NC(=O)Cc1cccc2ccccc12
InChIKey: NNEIYGAXNREVRG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 354.43, ALogP 3.96, HBA 5, HBD 1, PSA 68.29, QED 0.7
Compound (SMILES): CCn1c(=O)n(C)c(=O)c2c1cc(N1CCC[C@@](C)(N)C1)n2Cc1cc(F)ccc1C#N.Cl
InChIKey: JLKSCYCLWCURKZ-GNAFDRTKSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.51, ALogP 1.9, HBA 8, HBD 1, PSA 101.98, QED 0.67
Compound (SMILES): CN(C)C(=O)Cn1c(=O)n(C)c(=O)c2c1cc(N1CCC[C@@](C)(N)C1)n2Cc1cc(F)ccc1Cl.Cl
InChIKey: FRTRJCUGYXZWQF-GJFSDDNBSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.99, ALogP 1.75, HBA 8, HBD 1, PSA 98.5, QED 0.57
Compound (SMILES): COC(=O)c1scnc1NC(=O)Cc1cccc2ccccc12
InChIKey: GFVLBTJETWUORV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 326.38, ALogP 3.26, HBA 5, HBD 1, PSA 68.29, QED 0.75
Compound (SMILES): COC(=O)c1cccnc1NC(=O)Cc1cccc2ccccc12
InChIKey: AXEYMKDXMBOZEO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 320.35, ALogP 3.2, HBA 4, HBD 1, PSA 68.29, QED 0.75
Compound (SMILES): Cc1ccncc1NC(=O)Cc1cccc2ccccc12
InChIKey: HBFMJQQWIKOCML-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 276.34, ALogP 3.72, HBA 2, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): OC1(C(F)(F)F)CCCc2c1[nH]c1cc(Cl)c(Cl)cc21
InChIKey: OZXBEIHRSWLQHT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of Androgen receptor (unknown origin)
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 324.13, ALogP 4.56, HBA 1, HBD 2, PSA 36.02, QED 0.73
Compound (SMILES): CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)CCc1ccccc1
InChIKey: OKEXQFAOCJQYST-MYKRZTLLSA-N
Target: Cathepsin F (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBX1
Assay: Inhibition of human Cat F expressed in rabbit HIG82 cells
Measurement: IC50 = 3242 nM (pChEMBL 5.489999771118164)
Descriptors: MW 603.68, ALogP 6.1, HBA 5, HBD 2, PSA 99.06, QED 0.24
Compound (SMILES): CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)C1(c2ccccc2)CC1
InChIKey: ULPVFBNSZZFPIE-IARZGTGTSA-N
Target: Cathepsin F (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBX1
Assay: Inhibition of human Cat F expressed in rabbit HIG82 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 615.69, ALogP 6.2, HBA 5, HBD 2, PSA 99.06, QED 0.25
Compound (SMILES): CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccc(C#N)cc1F
InChIKey: RGJONKKMBWPLQS-WIRXVTQYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human Cat B in HepG2 cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 632.66, ALogP 5.72, HBA 6, HBD 2, PSA 122.85, QED 0.26
Compound (SMILES): CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@@H](C#N)Cc1ccc(C#N)cc1F
InChIKey: RGJONKKMBWPLQS-KGPYPHOUSA-N
Target: Cathepsin F (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBX1
Assay: Inhibition of human Cat F expressed in rabbit HIG82 cells
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 632.65, ALogP 5.72, HBA 6, HBD 2, PSA 122.85, QED 0.26
Compound (SMILES): CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(C3(C(N)=O)CC3)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccccc1
InChIKey: ZUKNWGIRWRHHPH-KCHLEUMXSA-N
Target: Cathepsin F (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBX1
Assay: Inhibition of human Cat F expressed in rabbit HIG82 cells
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 594.65, ALogP 5.82, HBA 4, HBD 3, PSA 108.01, QED 0.23
Compound (SMILES): CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(C3(C(=O)N4CCOCC4)CC3)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccccc1
InChIKey: ZPVHBQIGHVBBKF-CPCREDONSA-N
Target: Cathepsin F (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBX1
Assay: Inhibition of human Cat F expressed in rabbit HIG82 cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 664.74, ALogP 6.19, HBA 5, HBD 2, PSA 94.46, QED 0.23
Compound (SMILES): CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc([C@@H](O)C(F)F)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccccc1
InChIKey: KNPHXKWUIHWCRM-NFGXINMFSA-N
Target: Cathepsin F (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBX1
Assay: Inhibition of human Cat F expressed in rabbit HIG82 cells
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 591.6, ALogP 6.6, HBA 4, HBD 3, PSA 85.15, QED 0.21
Compound (SMILES): CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(-c3ccncc3)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccccc1
InChIKey: BTPGQECHVMXBDU-CHQNGUEUSA-N
Target: Cathepsin F (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBX1
Assay: Inhibition of human Cat F expressed in rabbit HIG82 cells
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 588.65, ALogP 7.37, HBA 4, HBD 2, PSA 77.81, QED 0.18
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc([C@H](N[C@@H](Cc3ccccc3)C(=O)N[C@H](C#N)Cc3ccccc3)C(F)(F)F)cc2)cc1
InChIKey: SDBNYBMBPYRBSJ-ASVWTAOFSA-N
Target: Cathepsin F (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBX1
Assay: Inhibition of human Cat F expressed in rabbit HIG82 cells
Measurement: IC50 = 769 nM (pChEMBL 6.110000133514404)
Descriptors: MW 605.68, ALogP 5.81, HBA 5, HBD 2, PSA 99.06, QED 0.22
Compound (SMILES): CC(C)[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccc(C#N)cc1F
InChIKey: POELQXXPKHMGFF-WIRXVTQYSA-N
Target: Cathepsin F (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBX1
Assay: Inhibition of human Cat F expressed in rabbit HIG82 cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 600.64, ALogP 5.24, HBA 6, HBD 2, PSA 122.85, QED 0.31
Compound (SMILES): CC(C)[C@H](N[C@@H](c1ccc(-c2ccc(C3(C(N)=O)CC3)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccc(C#N)cc1F
InChIKey: CDFSITIHQOZSIN-ZXRKZBAXSA-N
Target: Cathepsin F (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBX1
Assay: Inhibition of human Cat F expressed in rabbit HIG82 cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 605.64, ALogP 5.35, HBA 5, HBD 3, PSA 131.8, QED 0.25
Compound (SMILES): CC(C)[C@H](N[C@@H](c1ccc(-c2ccc([C@@H](O)C(F)F)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccc(C#N)cc1F
InChIKey: DFQDPBLCCLZOCK-WOHWVRMTSA-N
Target: Cathepsin F (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBX1
Assay: Inhibition of human Cat F expressed in rabbit HIG82 cells
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 602.58, ALogP 6.13, HBA 5, HBD 3, PSA 108.94, QED 0.23
Compound (SMILES): O=C(O)C1=Cc2c(ccc(Cl)c2Cl)OC1C(F)(F)F
InChIKey: YBOWAHQKNFIXBD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX-1
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 313.06, ALogP 3.78, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): CC(=O)c1cc2ccc(=O)oc2cc1O
InChIKey: MYJIZBGGFRMXEM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length human CA2 cytosolic isoform by stopped-flow CO2 hydration method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 204.18, ALogP 1.7, HBA 4, HBD 1, PSA 67.51, QED 0.57
Compound (SMILES): CCC(=O)c1cc2ccc(=O)oc2cc1O
InChIKey: GJOCMGDMAGUOKE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length human CA2 cytosolic isoform by stopped-flow CO2 hydration method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 218.21, ALogP 2.09, HBA 4, HBD 1, PSA 67.51, QED 0.62
Compound (SMILES): O=C(O)C1=Cc2cc(Cl)cc(Cl)c2OC1C(F)(F)F
InChIKey: ZFKBWSREWJOSSJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 313.06, ALogP 3.78, HBA 2, HBD 1, PSA 46.53, QED 0.86