lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CC2CCN(C(=O)NC(C)C)CC2)C[C@H]1OC
InChIKey: UMVIPSLAOJCGEP-RBBKRZOGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by fluorescence polarization assay
Measurement: IC50 = 7551 nM (pChEMBL 5.119999885559082)
Descriptors: MW 496.05, ALogP 2.58, HBA 6, HBD 3, PSA 109.16, QED 0.5
Compound (SMILES): CCCOCCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2cccc(F)c2)c1C
InChIKey: YFJZCBWPMSOVFC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX-1 in mouse J774 cells assessed as reduction in PGE2 level using arachidonic acid as substrate preincubated for 15 mins followed by incubation with arachidonic acid for 30 mins by radio immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.53, ALogP 4.96, HBA 4, HBD 0, PSA 48.3, QED 0.49
Compound (SMILES): CCCOCCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(F)c(F)c2)c1C
InChIKey: HTARZKYTCQVFSW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX-1 in mouse J774 cells assessed as reduction in PGE2 level using arachidonic acid as substrate preincubated for 15 mins followed by incubation with arachidonic acid for 30 mins by radio immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.52, ALogP 5.1, HBA 4, HBD 0, PSA 48.3, QED 0.46
Compound (SMILES): Cc1c(CCOCCF)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: XOAJBBHBAMPDOU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX-1 in mouse J774 cells assessed as reduction in PGE2 level using arachidonic acid as substrate preincubated for 15 mins followed by incubation with arachidonic acid for 30 mins by radio immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.49, ALogP 4.52, HBA 4, HBD 0, PSA 48.3, QED 0.5
Compound (SMILES): Cc1c(CCOCCF)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: PJMJEOBRUUCSTM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX-1 in mouse J774 cells assessed as reduction in PGE2 level using arachidonic acid as substrate preincubated for 15 mins followed by incubation with arachidonic acid for 30 mins by radio immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.49, ALogP 4.52, HBA 4, HBD 0, PSA 48.3, QED 0.5
Compound (SMILES): Cc1c(CCOCCF)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)c(F)c1
InChIKey: MBXJCQFFWBVPCX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX-1 in mouse J774 cells assessed as reduction in PGE2 level using arachidonic acid as substrate preincubated for 15 mins followed by incubation with arachidonic acid for 30 mins by radio immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 437.48, ALogP 4.66, HBA 4, HBD 0, PSA 48.3, QED 0.48
Compound (SMILES): Cc1c(CCOCCCF)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: JPYUJUGHYYOMEA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX-1 in mouse J774 cells assessed as reduction in PGE2 level using arachidonic acid as substrate preincubated for 15 mins followed by incubation with arachidonic acid for 30 mins by radio immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.52, ALogP 4.91, HBA 4, HBD 0, PSA 48.3, QED 0.45
Compound (SMILES): Cc1c(CCOCCCF)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: RFLXJKXWTMFVPL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX-1 in mouse J774 cells assessed as reduction in PGE2 level using arachidonic acid as substrate preincubated for 15 mins followed by incubation with arachidonic acid for 30 mins by radio immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.52, ALogP 4.91, HBA 4, HBD 0, PSA 48.3, QED 0.45
Compound (SMILES): Cc1c(CCOCCCF)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)c(F)c1
InChIKey: DQWOOESBLIMVPL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX-1 in mouse J774 cells assessed as reduction in PGE2 level using arachidonic acid as substrate preincubated for 15 mins followed by incubation with arachidonic acid for 30 mins by radio immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 451.51, ALogP 5.05, HBA 4, HBD 0, PSA 48.3, QED 0.43
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(OCc3cccc(Br)c3)cc2)S1
InChIKey: REXWEDIBMQCBQS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of N-terminal Gal4 DNA binding domain-linked human PPARalpha ligand binding domain after 24 hrs by luciferase reporter gene assay relative to vehicle-treated control
Measurement: EC50 = 25210 nM (pChEMBL 4.599999904632568)
Descriptors: MW 392.27, ALogP 3.92, HBA 4, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(OCc3ccc(Br)cc3)cc2)S1
InChIKey: NMCXQNCIPUROBB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of N-terminal Gal4 DNA binding domain-linked human PPARalpha ligand binding domain after 24 hrs by luciferase reporter gene assay relative to vehicle-treated control
Measurement: EC50 = 17030 nM (pChEMBL 4.769999980926514)
Descriptors: MW 392.27, ALogP 3.92, HBA 4, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(OCc3nc4ccccc4n3Cc3ccccc3)cc2)S1
InChIKey: OGJMMQPQOZOCQR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of N-terminal Gal4 DNA binding domain-linked human PPARalpha ligand binding domain after 24 hrs by luciferase reporter gene assay relative to vehicle-treated control
Measurement: EC50 = 30230 nM (pChEMBL 4.519999980926514)
Descriptors: MW 443.53, ALogP 4.56, HBA 6, HBD 1, PSA 73.22, QED 0.45
Compound (SMILES): CC(C)Cn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccccc21
InChIKey: BRRDPENMDBWXNL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of N-terminal Gal4 DNA binding domain-linked human PPARalpha ligand binding domain after 24 hrs by luciferase reporter gene assay relative to vehicle-treated control
Measurement: EC50 = 13210 nM (pChEMBL 4.880000114440918)
Descriptors: MW 409.51, ALogP 4.17, HBA 6, HBD 1, PSA 73.22, QED 0.63
Compound (SMILES): C=CCn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccccc21
InChIKey: BJZVKFFTPXMECX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of N-terminal Gal4 DNA binding domain-linked human PPARalpha ligand binding domain after 24 hrs by luciferase reporter gene assay relative to vehicle-treated control
Measurement: EC50 = 4930 nM (pChEMBL 5.309999942779541)
Descriptors: MW 393.47, ALogP 3.7, HBA 6, HBD 1, PSA 73.22, QED 0.62
Compound (SMILES): CC(C)n1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccccc21
InChIKey: AEIZYQAAEIHWFN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of N-terminal Gal4 DNA binding domain-linked human PPARalpha ligand binding domain after 24 hrs by luciferase reporter gene assay relative to vehicle-treated control
Measurement: EC50 = 25410 nM (pChEMBL 4.590000152587891)
Descriptors: MW 395.48, ALogP 4.09, HBA 6, HBD 1, PSA 73.22, QED 0.68
Compound (SMILES): Cc1cc[nH]c1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1
InChIKey: KUISDRLPNNVFHK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 379.8, ALogP 4.03, HBA 3, HBD 2, PSA 82.27, QED 0.67
Compound (SMILES): Cc1[nH]ccc1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1
InChIKey: OOMGFYHJTDMGCN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.8, ALogP 4.03, HBA 3, HBD 2, PSA 82.27, QED 0.67
Compound (SMILES): Cn1cccc1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1
InChIKey: QBNUYXSVCXHBNL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 = 5260 nM (pChEMBL 5.28000020980835)
Descriptors: MW 379.8, ALogP 3.73, HBA 4, HBD 1, PSA 71.41, QED 0.7
Compound (SMILES): Cc1ccsc1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1
InChIKey: NIAJVOHLGXVQON-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 396.86, ALogP 4.76, HBA 4, HBD 1, PSA 66.48, QED 0.65
Compound (SMILES): Cc1sccc1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1
InChIKey: YFWMHLFJGJGXIC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 396.86, ALogP 4.76, HBA 4, HBD 1, PSA 66.48, QED 0.65
Compound (SMILES): Cc1ncoc1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1
InChIKey: VDHXRJAFYBKZPU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.78, ALogP 3.69, HBA 5, HBD 1, PSA 92.51, QED 0.7
Compound (SMILES): Cc1ocnc1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1
InChIKey: WDMPMCICUYXTSE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 381.78, ALogP 3.69, HBA 5, HBD 1, PSA 92.51, QED 0.7
Compound (SMILES): Cc1ncsc1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1
InChIKey: PPLNTHILZAXDAX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.84, ALogP 4.16, HBA 5, HBD 1, PSA 79.37, QED 0.67
Compound (SMILES): Cc1scnc1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1
InChIKey: DKCGCBGBZSYTNQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 397.84, ALogP 4.16, HBA 5, HBD 1, PSA 79.37, QED 0.67
Compound (SMILES): Cn1ccnc1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1
InChIKey: MSLWKGBWCGLLRY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 380.79, ALogP 3.13, HBA 5, HBD 1, PSA 84.3, QED 0.71
Compound (SMILES): Cc1cn[nH]c1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1
InChIKey: PYUZAEWTMMSBQU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 380.79, ALogP 3.42, HBA 4, HBD 2, PSA 95.16, QED 0.68
Compound (SMILES): CN1CCC[C@@H]1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1
InChIKey: YISYTKMEACCBNN-QGZVFWFLSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.84, ALogP 3.17, HBA 4, HBD 1, PSA 69.72, QED 0.83
Compound (SMILES): CN1CCC[C@H]1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1
InChIKey: YISYTKMEACCBNN-KRWDZBQOSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.84, ALogP 3.17, HBA 4, HBD 1, PSA 69.72, QED 0.83
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)c3ncoc3C)cc1Cl)C2=O
InChIKey: UPANNIALYTYSSG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 395.8, ALogP 4, HBA 5, HBD 1, PSA 92.51, QED 0.68
Compound (SMILES): Cc1cccc2c1C(=O)N(c1ccc(NC(=O)c3ncoc3C)cc1Cl)C2=O
InChIKey: DOUZSEBQVJAYHL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 395.8, ALogP 4, HBA 5, HBD 1, PSA 92.51, QED 0.68
Compound (SMILES): Cc1ocnc1C(=O)Nc1ccc(N2C(=O)c3ccc(Cl)cc3C2=O)c(Cl)c1
InChIKey: SHRBHTPWEAXAMR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 416.22, ALogP 4.34, HBA 5, HBD 1, PSA 92.51, QED 0.64
Compound (SMILES): Cc1ocnc1C(=O)Nc1ccc(N2C(=O)c3cccc(Cl)c3C2=O)c(Cl)c1
InChIKey: BQFUPYCDLGZOSL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 416.22, ALogP 4.34, HBA 5, HBD 1, PSA 92.51, QED 0.64
Compound (SMILES): Cc1ocnc1C(=O)Nc1ccc(N2C(=O)c3ccc(F)cc3C2=O)c(Cl)c1
InChIKey: MXDJQHSCMHLDAN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 399.77, ALogP 3.83, HBA 5, HBD 1, PSA 92.51, QED 0.68
Compound (SMILES): Cc1ocnc1C(=O)Nc1ccc(N2C(=O)c3cccc(F)c3C2=O)c(Cl)c1
InChIKey: PHOJLWGCNQPANY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 399.77, ALogP 3.83, HBA 5, HBD 1, PSA 92.51, QED 0.68
Compound (SMILES): Cc1ocnc1C(=O)Nc1ccc(N2C(=O)c3cccnc3C2=O)c(Cl)c1
InChIKey: SLIPPDWMEGYOAJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 382.76, ALogP 3.08, HBA 6, HBD 1, PSA 105.4, QED 0.7
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)c3ncsc3C)cc1Cl)C2=O
InChIKey: VVJYHLKAUNCNJC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 411.87, ALogP 4.47, HBA 5, HBD 1, PSA 79.37, QED 0.64
Compound (SMILES): Cc1cccc2c1C(=O)N(c1ccc(NC(=O)c3ncsc3C)cc1Cl)C2=O
InChIKey: JRTBXHFCVXORRC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 411.87, ALogP 4.47, HBA 5, HBD 1, PSA 79.37, QED 0.64
Compound (SMILES): Cc1scnc1C(=O)Nc1ccc(N2C(=O)c3ccc(Cl)cc3C2=O)c(Cl)c1
InChIKey: WOPOLALWYSRMNA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 432.29, ALogP 4.81, HBA 5, HBD 1, PSA 79.37, QED 0.6
Compound (SMILES): Cc1scnc1C(=O)Nc1ccc(N2C(=O)c3cccc(Cl)c3C2=O)c(Cl)c1
InChIKey: ZEGCTEUAKXPANL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 432.29, ALogP 4.81, HBA 5, HBD 1, PSA 79.37, QED 0.6
Compound (SMILES): Cc1scnc1C(=O)Nc1ccc(N2C(=O)c3ccc(F)cc3C2=O)c(Cl)c1
InChIKey: SAKDTAGMLZIMLF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 415.83, ALogP 4.3, HBA 5, HBD 1, PSA 79.37, QED 0.65
Compound (SMILES): Cc1scnc1C(=O)Nc1ccc(N2C(=O)c3cccc(F)c3C2=O)c(Cl)c1
InChIKey: JLKKNYCTRPWQIO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 415.83, ALogP 4.3, HBA 5, HBD 1, PSA 79.37, QED 0.65
Compound (SMILES): Cc1scnc1C(=O)Nc1ccc(N2C(=O)c3cccnc3C2=O)c(Cl)c1
InChIKey: UFCNJVJACAZTTK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 398.83, ALogP 3.55, HBA 6, HBD 1, PSA 92.26, QED 0.68
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)c3nccn3C)cc1Cl)C2=O
InChIKey: CHEAWJHQGIMNCE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 394.82, ALogP 3.43, HBA 5, HBD 1, PSA 84.3, QED 0.69
Compound (SMILES): Cc1cccc2c1C(=O)N(c1ccc(NC(=O)c3nccn3C)cc1Cl)C2=O
InChIKey: OWDJNJLAMWJGMX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.82, ALogP 3.43, HBA 5, HBD 1, PSA 84.3, QED 0.69
Compound (SMILES): Cn1ccnc1C(=O)Nc1ccc(N2C(=O)c3ccc(Cl)cc3C2=O)c(Cl)c1
InChIKey: KTBUGJRJKSSXAY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 415.24, ALogP 3.78, HBA 5, HBD 1, PSA 84.3, QED 0.66
Compound (SMILES): Cn1ccnc1C(=O)Nc1ccc(N2C(=O)c3cccc(Cl)c3C2=O)c(Cl)c1
InChIKey: OSDJPHUOZIHOIN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.24, ALogP 3.78, HBA 5, HBD 1, PSA 84.3, QED 0.66
Compound (SMILES): Cn1ccnc1C(=O)Nc1ccc(N2C(=O)c3ccc(F)cc3C2=O)c(Cl)c1
InChIKey: KSOWNONUYKMLPV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 = 673 nM (pChEMBL 6.170000076293945)
Descriptors: MW 398.78, ALogP 3.27, HBA 5, HBD 1, PSA 84.3, QED 0.69
Compound (SMILES): Cn1ccnc1C(=O)Nc1ccc(N2C(=O)c3cccc(F)c3C2=O)c(Cl)c1
InChIKey: GOBVHVAFADWXHN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.78, ALogP 3.27, HBA 5, HBD 1, PSA 84.3, QED 0.69
Compound (SMILES): Cn1ccnc1C(=O)Nc1ccc(N2C(=O)c3cccnc3C2=O)c(Cl)c1
InChIKey: XYDFYDIKOFTSOJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.78, ALogP 2.52, HBA 6, HBD 1, PSA 97.19, QED 0.7
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)c3[nH]ncc3C)cc1Cl)C2=O
InChIKey: VIDCCFPXTJYGKC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 = 557 nM (pChEMBL 6.25)
Descriptors: MW 394.82, ALogP 3.73, HBA 4, HBD 2, PSA 95.16, QED 0.66
Compound (SMILES): Cc1cn[nH]c1C(=O)Nc1ccc(N2C(=O)c3cccc(C)c3C2=O)c(Cl)c1
InChIKey: JSFBEWCQSWLDIH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 = 4940 nM (pChEMBL 5.309999942779541)
Descriptors: MW 394.82, ALogP 3.73, HBA 4, HBD 2, PSA 95.16, QED 0.66
Compound (SMILES): Cc1cn[nH]c1C(=O)Nc1ccc(N2C(=O)c3ccc(Cl)cc3C2=O)c(Cl)c1
InChIKey: QMNAPUAQOOQQTB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 = 855 nM (pChEMBL 6.070000171661377)
Descriptors: MW 415.24, ALogP 4.08, HBA 4, HBD 2, PSA 95.16, QED 0.63
Compound (SMILES): Cc1cn[nH]c1C(=O)Nc1ccc(N2C(=O)c3cccc(Cl)c3C2=O)c(Cl)c1
InChIKey: SXYMVBQECMWEMV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.24, ALogP 4.08, HBA 4, HBD 2, PSA 95.16, QED 0.63
Compound (SMILES): Cc1cn[nH]c1C(=O)Nc1ccc(N2C(=O)c3ccc(F)cc3C2=O)c(Cl)c1
InChIKey: NDNDDQURZNMVRW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 = 632 nM (pChEMBL 6.199999809265137)
Descriptors: MW 398.78, ALogP 3.56, HBA 4, HBD 2, PSA 95.16, QED 0.66
Compound (SMILES): Cc1cn[nH]c1C(=O)Nc1ccc(N2C(=O)c3cccc(F)c3C2=O)c(Cl)c1
InChIKey: LOTFMHWXZABBHM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 = 599 nM (pChEMBL 6.21999979019165)
Descriptors: MW 398.78, ALogP 3.56, HBA 4, HBD 2, PSA 95.16, QED 0.66
Compound (SMILES): Cc1cn[nH]c1C(=O)Nc1ccc(N2C(=O)c3cccnc3C2=O)c(Cl)c1
InChIKey: UUNCSSVBRBKVQA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.78, ALogP 2.82, HBA 5, HBD 2, PSA 108.05, QED 0.68
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)c3occc3C)c(F)c1)C2=O
InChIKey: OFLFGTPTGVETJG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 378.36, ALogP 4.09, HBA 4, HBD 1, PSA 79.62, QED 0.7
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(C)c3C2=O)cc1F
InChIKey: HGRRBZCKZYRNEW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 378.36, ALogP 4.09, HBA 4, HBD 1, PSA 79.62, QED 0.7
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3ccc(Cl)cc3C2=O)cc1F
InChIKey: YSJGGZNDUKNWOG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 398.78, ALogP 4.43, HBA 4, HBD 1, PSA 79.62, QED 0.66
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3ccc(F)cc3C2=O)cc1F
InChIKey: VFXGJBMGVJCVPD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 382.32, ALogP 3.92, HBA 4, HBD 1, PSA 79.62, QED 0.7
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(F)c3C2=O)cc1F
InChIKey: VDMPFMWHJRGPBB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 382.32, ALogP 3.92, HBA 4, HBD 1, PSA 79.62, QED 0.7
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2cccc3ccccc23)NC1=O
InChIKey: ITLYXDNRBUUVNH-DUQWPARQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin-2 from DOR in Wistar rat brain homogenates by liquid scintillation counting analysis
Measurement: Ki = 9173.8 nM (pChEMBL 5.039999961853027)
Descriptors: MW 777.92, ALogP 1.63, HBA 8, HBD 8, PSA 234.84, QED 0.12
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: ADGBJGBZINGZOT-DUQWPARQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin-2 from DOR in Wistar rat brain homogenates by liquid scintillation counting analysis
Measurement: Ki = 4248.85 nM (pChEMBL 5.369999885559082)
Descriptors: MW 777.92, ALogP 1.63, HBA 8, HBD 8, PSA 234.84, QED 0.12
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@@H](Cc2cccc3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: KZPMZJUWJIEYBH-DUQWPARQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin-2 from DOR in Wistar rat brain homogenates by liquid scintillation counting analysis
Measurement: Ki = 51.2 nM (pChEMBL 7.289999961853027)
Descriptors: MW 777.92, ALogP 1.63, HBA 8, HBD 8, PSA 234.84, QED 0.12
Compound (SMILES): Cn1ncnc1[C@@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@H]1c1ccc(F)cc1
InChIKey: HWGQMRYQVZSGDQ-HOTGVXAUSA-N
Target: Protein mono-ADP-ribosyltransferase PARP3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F1
Assay: Inhibition of full length recombinant human His6-tagged PARP3 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 380.36, ALogP 2.63, HBA 6, HBD 2, PSA 88.49, QED 0.56
Compound (SMILES): O=C(CCN1CCOCC1)Nc1ccc(S(=O)(=O)NNc2ccc(Br)cc2)cc1
InChIKey: GBLLQMVUMNKQFB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of Indoleamine 2,3-dioxygenase in human HeLa cells in presence of L-tryptophan as substrate after 24 hrs in presence of L-tryptophan
Measurement: EC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 483.39, ALogP 2.42, HBA 6, HBD 3, PSA 99.77, QED 0.5
Compound (SMILES): O=C1CCCN1c1ccc(S(=O)(=O)NNc2ccc(Br)cc2)cc1
InChIKey: HMCRZUGLEHFNAK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of Indoleamine 2,3-dioxygenase in human HeLa cells in presence of L-tryptophan as substrate after 24 hrs in presence of L-tryptophan
Measurement: EC50 = 89.6 nM (pChEMBL 7.050000190734863)
Descriptors: MW 410.29, ALogP 2.88, HBA 4, HBD 2, PSA 78.51, QED 0.74
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)NNc3ccc(Br)cc3)ccc21
InChIKey: NMVZDUVPPFKJME-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of Indoleamine 2,3-dioxygenase in human HeLa cells in presence of L-tryptophan as substrate after 24 hrs in presence of L-tryptophan
Measurement: EC50 = 231.4 nM (pChEMBL 6.639999866485596)
Descriptors: MW 410.29, ALogP 2.66, HBA 4, HBD 2, PSA 78.51, QED 0.76
Compound (SMILES): O=C1Cc2cc(S(=O)(=O)NNc3ccc(Br)cc3)ccc2N1
InChIKey: LLUSLQOHYIRJHX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human Indoleamine 2,3-dioxygenase using L-tryptophan as substrate by emission fluorescence analysis
Measurement: IC50 = 35.8 nM (pChEMBL 7.449999809265137)
Descriptors: MW 382.24, ALogP 2.25, HBA 4, HBD 3, PSA 87.3, QED 0.71
Compound (SMILES): CN1C(=O)Cc2cc(S(=O)(=O)NNc3ccc(Br)cc3)ccc21
InChIKey: SOVRRLGABXCRGR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human Indoleamine 2,3-dioxygenase using L-tryptophan as substrate by emission fluorescence analysis
Measurement: IC50 = 75.8 nM (pChEMBL 7.119999885559082)
Descriptors: MW 396.27, ALogP 2.27, HBA 4, HBD 2, PSA 78.51, QED 0.78
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)NNc3ccc(Br)cc3)cc2C1(F)F
InChIKey: INRDSDRIVSDSPB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human Indoleamine 2,3-dioxygenase using L-tryptophan as substrate by emission fluorescence analysis
Measurement: IC50 = 52.3 nM (pChEMBL 7.28000020980835)
Descriptors: MW 418.22, ALogP 2.8, HBA 4, HBD 3, PSA 87.3, QED 0.67
Compound (SMILES): CC1(C)C(=O)Nc2ccc(S(=O)(=O)NNc3ccc(Br)cc3)cc21
InChIKey: JXDVZJCIYBVVMX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human Indoleamine 2,3-dioxygenase using L-tryptophan as substrate by emission fluorescence analysis
Measurement: IC50 = 69.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 410.29, ALogP 2.98, HBA 4, HBD 3, PSA 87.3, QED 0.68
Compound (SMILES): O=C1CCc2cc(S(=O)(=O)NNc3ccc(Br)cc3)ccc2N1
InChIKey: JMRGEFIAYIVLSG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human Indoleamine 2,3-dioxygenase using L-tryptophan as substrate by emission fluorescence analysis
Measurement: IC50 = 72.7 nM (pChEMBL 7.139999866485596)
Descriptors: MW 396.27, ALogP 2.64, HBA 4, HBD 3, PSA 87.3, QED 0.69
Compound (SMILES): O=c1ccc2cc(S(=O)(=O)NNc3ccc(Br)cc3)ccc2[nH]1
InChIKey: WCZLYMAUPIMXLP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human Indoleamine 2,3-dioxygenase using L-tryptophan as substrate by emission fluorescence analysis
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 394.25, ALogP 2.6, HBA 4, HBD 3, PSA 91.06, QED 0.59
Compound (SMILES): O=C1CCCc2cc(S(=O)(=O)NNc3ccc(Br)cc3)ccc2N1
InChIKey: DQJJIJMDSUPRAV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human Indoleamine 2,3-dioxygenase using L-tryptophan as substrate by emission fluorescence analysis
Measurement: IC50 = 111.8 nM (pChEMBL 6.949999809265137)
Descriptors: MW 410.29, ALogP 3.03, HBA 4, HBD 3, PSA 87.3, QED 0.68
Compound (SMILES): O=S(=O)(NNc1ccc(Br)cc1)c1ccc2[nH]c(O)nc2c1
InChIKey: LWAATSAQFBNNRZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human Indoleamine 2,3-dioxygenase using L-tryptophan as substrate by emission fluorescence analysis
Measurement: IC50 = 57.3 nM (pChEMBL 7.239999771118164)
Descriptors: MW 383.23, ALogP 2.34, HBA 5, HBD 4, PSA 107.11, QED 0.52
Compound (SMILES): Nc1nc2cc(S(=O)(=O)NNc3ccc(Br)cc3)ccc2[nH]1
InChIKey: WYXZVGMKLWNJNH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human Indoleamine 2,3-dioxygenase using L-tryptophan as substrate by emission fluorescence analysis
Measurement: IC50 = 121.6 nM (pChEMBL 6.920000076293945)
Descriptors: MW 382.24, ALogP 2.21, HBA 5, HBD 4, PSA 112.9, QED 0.52
Compound (SMILES): Cn1c(=O)n(C)c2cc(S(=O)(=O)NNc3ccc(Br)cc3)ccc21
InChIKey: IBTSBINVCURTLM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human Indoleamine 2,3-dioxygenase using L-tryptophan as substrate by emission fluorescence analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 411.28, ALogP 1.94, HBA 6, HBD 2, PSA 85.13, QED 0.64
Compound (SMILES): Nc1nc2cc(-c3ccccc3)ccc2c(=O)n1C[C@@H]1CCCO1
InChIKey: WFUROAHWMBOUQI-HNNXBMFYSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum plasmepsin 1 preincubated for 30 mins followed by DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS substrate addition by FRET assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 321.38, ALogP 2.82, HBA 5, HBD 1, PSA 70.14, QED 0.81
Compound (SMILES): Nc1nc2cc(-c3ccccc3)ccc2c(=O)n1C[C@@H]1CC[C@H](c2ccccc2)O1
InChIKey: ZFQQCJCOZGMLDR-NZQKXSOJSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 preincubated for 30 mins followed by DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS substrate addition by FRET assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 397.48, ALogP 4.57, HBA 5, HBD 1, PSA 70.14, QED 0.55
Compound (SMILES): Nc1nc2cc(-c3ccccc3)ccc2c(=O)n1C[C@@H]1CC[C@@H](c2ccccc2)O1
InChIKey: ZFQQCJCOZGMLDR-REWPJTCUSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum plasmepsin 1 preincubated for 30 mins followed by DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS substrate addition by FRET assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 397.48, ALogP 4.57, HBA 5, HBD 1, PSA 70.14, QED 0.55
Compound (SMILES): Nc1nc2cc(-c3ccccc3)ccc2c(=O)n1C[C@H]1CC[C@@H](c2ccccc2)O1
InChIKey: ZFQQCJCOZGMLDR-OFNKIYASSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum plasmepsin 1 preincubated for 30 mins followed by DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS substrate addition by FRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 397.48, ALogP 4.57, HBA 5, HBD 1, PSA 70.14, QED 0.55
Compound (SMILES): CC(C)[C@H]1CC[C@@H](Cn2c(N)nc3cc(-c4ccccc4)ccc3c2=O)O1
InChIKey: SVSLBCXWKJJSEH-FXAWDEMLSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum plasmepsin 1 preincubated for 30 mins followed by DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS substrate addition by FRET assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 363.46, ALogP 3.85, HBA 5, HBD 1, PSA 70.14, QED 0.76
Compound (SMILES): Nc1nc2cc(-c3ccccc3)ccc2c(=O)n1C[C@@H]1CC[C@H](c2ccc3ccccc3c2)O1
InChIKey: GXRSTJMUWBFVLD-RPLLCQBOSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum plasmepsin 1 preincubated for 30 mins followed by DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS substrate addition by FRET assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 447.54, ALogP 5.72, HBA 5, HBD 1, PSA 70.14, QED 0.38
Compound (SMILES): Nc1nc2cc(-c3ccccc3)ccc2c(=O)n1CC1CCC2(CCCCC2)O1
InChIKey: WNLAJFLWNSAAJG-UHFFFAOYSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum plasmepsin 1 preincubated for 30 mins followed by DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS substrate addition by FRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 389.5, ALogP 4.53, HBA 5, HBD 1, PSA 70.14, QED 0.71
Compound (SMILES): Nc1nc2cc(-c3ccccc3)ccc2c(=O)n1CC1CC(c2ccccc2)CO1
InChIKey: RNOWCBRECJJYFL-UHFFFAOYSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum plasmepsin 1 preincubated for 30 mins followed by DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS substrate addition by FRET assay
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 397.48, ALogP 4.22, HBA 5, HBD 1, PSA 70.14, QED 0.56
Compound (SMILES): CCCCc1ccc(-c2ccc3c(=O)n(C[C@@H]4CC[C@H](c5ccccc5)O4)c(N)nc3c2)cc1
InChIKey: AITYRGXUVZLLCM-RPLLCQBOSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum plasmepsin 1 preincubated for 30 mins followed by DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS substrate addition by FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 453.59, ALogP 5.91, HBA 5, HBD 1, PSA 70.14, QED 0.38
Compound (SMILES): CCCCCc1ccc(-c2ccc3c(=O)n(C[C@@H]4CC[C@H](c5ccccc5)O4)c(N)nc3c2)cc1
InChIKey: CFMJBMZVLYGUOI-LBNVMWSVSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum plasmepsin 1 preincubated for 30 mins followed by DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS substrate addition by FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 467.61, ALogP 6.3, HBA 5, HBD 1, PSA 70.14, QED 0.31
Compound (SMILES): CCCCc1cccc(-c2ccc3c(=O)n(C[C@@H]4CC[C@H](c5ccccc5)O4)c(N)nc3c2)c1
InChIKey: HBMVVSIRAWANKI-RPLLCQBOSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum plasmepsin 1 preincubated for 30 mins followed by DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS substrate addition by FRET assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 453.59, ALogP 5.91, HBA 5, HBD 1, PSA 70.14, QED 0.38
Compound (SMILES): COC(=O)CCc1ccc(-c2ccc3c(=O)n(C[C@@H]4CC[C@H](c5ccccc5)O4)c(N)nc3c2)cc1
InChIKey: GXKJYSCBVVVXFY-JYFHCDHNSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum plasmepsin 1 preincubated for 30 mins followed by DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS substrate addition by FRET assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 483.57, ALogP 4.67, HBA 7, HBD 1, PSA 96.44, QED 0.38
Compound (SMILES): Nc1nc2cc(-c3ccc(C4CCCCC4)cc3)ccc2c(=O)n1C[C@@H]1CC[C@H](c2ccccc2)O1
InChIKey: OPSZWJQUFHXVBA-LITSAYRRSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum plasmepsin 1 preincubated for 30 mins followed by DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS substrate addition by FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 479.62, ALogP 6.61, HBA 5, HBD 1, PSA 70.14, QED 0.35
Compound (SMILES): Nc1nc2cc(-c3ccc(CCC4CCCCC4)cc3)ccc2c(=O)n1C[C@@H]1CC[C@H](c2ccccc2)O1
InChIKey: APZCXJQGHVIROB-QCENPCRXSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum plasmepsin 1 preincubated for 30 mins followed by DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS substrate addition by FRET assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 507.68, ALogP 7.08, HBA 5, HBD 1, PSA 70.14, QED 0.29
Compound (SMILES): Nc1nc2cc(-c3ccc(CCC4CC4)cc3)ccc2c(=O)n1C[C@@H]1CC[C@H](c2ccccc2)O1
InChIKey: WTRBPPZFGGFRNM-LBNVMWSVSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum plasmepsin 1 preincubated for 30 mins followed by DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS substrate addition by FRET assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 465.6, ALogP 5.91, HBA 5, HBD 1, PSA 70.14, QED 0.37
Compound (SMILES): CC(C)CCc1ccc(-c2ccc3c(=O)n(C[C@@H]4CC[C@H](c5ccccc5)O4)c(N)nc3c2)cc1
InChIKey: WWPKSOZODYTMPO-LBNVMWSVSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum plasmepsin 1 preincubated for 30 mins followed by DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS substrate addition by FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 467.61, ALogP 6.15, HBA 5, HBD 1, PSA 70.14, QED 0.35
Compound (SMILES): Nc1nc2cc(-c3ccc(CCc4ccccc4)cc3)ccc2c(=O)n1C[C@@H]1CC[C@H](c2ccccc2)O1
InChIKey: WONFBFPBJGJPFY-QCENPCRXSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum plasmepsin 1 preincubated for 30 mins followed by DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS substrate addition by FRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 501.63, ALogP 6.35, HBA 5, HBD 1, PSA 70.14, QED 0.28
Compound (SMILES): Nc1nc2cc(-c3ccc(CCCc4ccccc4)cc3)ccc2c(=O)n1C[C@@H]1CC[C@H](c2ccccc2)O1
InChIKey: OBJZAQZWSSSART-BHDXBOSCSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum plasmepsin 1 preincubated for 30 mins followed by DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS substrate addition by FRET assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 515.66, ALogP 6.74, HBA 5, HBD 1, PSA 70.14, QED 0.25
Compound (SMILES): O=C(Nc1cccc(-c2cnc3c(NC(=O)c4cc(Cl)cc(Cl)c4)nccn23)c1)Nc1ccc(F)cc1F
InChIKey: JTLWTLJMIQDBQM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin) using MEK1 K97M as substrate preincubated for 90 mins followed by substrate addition measured after 1 hr by fluorescence polarization assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 553.36, ALogP 6.88, HBA 5, HBD 3, PSA 100.42, QED 0.22
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: GIQXKAXWRLHLDD-VYACWCJYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against VDR-LBD (unknown origin) expressed in Escherichia coli assessed as inhibition of VDR agonist LG190178-induced SRC2-3 coactivator peptide recruitment after 30 mins by fluorescence polarization assay
Measurement: IC50 = 31500 nM (pChEMBL 4.5)
Descriptors: MW 552.71, ALogP 3.42, HBA 7, HBD 5, PSA 153.75, QED 0.3
Compound (SMILES): C[C@H](CCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: YRGNGOBHHWKRFH-VYACWCJYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VP16 tagged-VDR-LBD (unknown origin) expressed in HEK293T cells assessed as SRC1 coactivator peptide recruitment after 16 hrs by luciferase reporter gene based two hybrid assay
Measurement: EC50 = 6520 nM (pChEMBL 5.190000057220459)
Descriptors: MW 552.71, ALogP 2.86, HBA 8, HBD 5, PSA 153.75, QED 0.31
Compound (SMILES): Cc1ccc(C(C)(C)O)cc1-c1ccc2c(n1)n(C)c(=O)n2CC(C)(C)C
InChIKey: QLTCKDVHRJIRHT-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Positive allosteric modulation of platelet-activating factor receptor (unknown origin)
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 367.49, ALogP 3.98, HBA 5, HBD 1, PSA 60.05, QED 0.76
Compound (SMILES): CCCC/C=C/C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@H]1COC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@H](C)NC(=O)[C@@H]2CCCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: BAEUBYUDIYWBPI-HQKUAFLWSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Displacement of ADEP2591 from Staphylococcus aureus ClpP expressed in Escherichia coli BL21 (DE3) incubated for 120 mins by fluorescence polarization assay
Measurement: IC50 = 5230 nM (pChEMBL 5.28000020980835)
Descriptors: MW 770.87, ALogP 1.89, HBA 8, HBD 3, PSA 174.53, QED 0.19
Compound (SMILES): CCCC/C=C/C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N2CCCC[C@H]2C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)O[C@H]1C
InChIKey: ONWAIXMTMWCLOZ-ZHZUKTBISA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Activation of Staphylococcus aureus ClpP using BODIPY-FL-casein as substrate incubated for 30 mins by Enz-Check protease assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 770.87, ALogP 2.04, HBA 8, HBD 3, PSA 174.53, QED 0.19
Compound (SMILES): CCC/C=C/C=C/C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N2CCCC[C@H]2C(=O)N[C@@H](C)C(=O)N2C[C@H](C)C[C@H]2C(=O)O[C@H]1C
InChIKey: HMKPWAZKFGCLHC-FIIDVNKBSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: Q5F914
Assay: Activation of N-terminal His-tagged recombinant Neisseria gonorrhoeae ClpP expressed in Escherichia coli SG1146(DE3) assessed as degradation of casein-FITC preincubated for 10 mins followed by casein addition measured for over 100 mins by fluorescence based assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 796.91, ALogP 2.45, HBA 8, HBD 3, PSA 174.53, QED 0.19
Compound (SMILES): CN1CCN(CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccc(C(=O)N(C)C)cc5)cc4)SC3=S)cc2)CC1
InChIKey: VNQDDDXWQSBTRK-WMMMYUQOSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta (unknown origin) by TR-FRET assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 616.81, ALogP 5.6, HBA 8, HBD 0, PSA 65.56, QED 0.17
Compound (SMILES): CN1CCN(CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccc(C#N)cc5)cc4)SC3=S)cc2)CC1
InChIKey: JXHRDCVCWWSSDS-ANYBSYGZSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta (unknown origin) by TR-FRET assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 570.74, ALogP 5.77, HBA 8, HBD 0, PSA 69.04, QED 0.18
Compound (SMILES): COc1ccc(Oc2ccc(/C=C3\SC(=S)N(c4ccc(OCCCN5CCN(C)CC5)cc4)C3=O)cc2)cc1
InChIKey: SHCXHKHACONKEG-IADYIPOJSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Mus musculus
UniProt: O88351
Assay: Inhibition of IKKbeta in primary type-2 collagen immunized mouse splenocytes assessed as inhibition of TNFalpha production at 10 uM after 72 hrs by ELISA
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 575.76, ALogP 5.91, HBA 8, HBD 0, PSA 54.48, QED 0.17